NIST Hydrocarbon C3H4 tables

C₃H₄ - Allene

Molecular constants for allene in vibrationally excited states
Parameter	Vibrational State			Ref.
Parameter	ν₁₁ = 1	ν₁₀ = 1	ν₉ = 1	Ref.
B [MHz]	8904.434(4)	8879.325(7)	8890.310(20)	87017
D_J [kHz]	3.58(63)	3.50(83)	2.65 ^a
µ [C · m] µ [D]	0.033(3) × 10^-30 0.010(1)	0.151(2) × 10^-30 0.0452(6)

^a Value fixed.

Molecular constants for allene-d₁ and allene-1,1-d₂
Parameter	CDHCCH₂	CD₂CCH₂	Ref.
A [MHz]	117 600.541(744)	96 431.962 ^a	86012
B [MHz]	8374.299(39)	7955.141(7)
C [MHz]	8261.946(41)	7737.167(7)
Δ_J [kHz]	3.06(44)	2.374(270)
Δ_JK [kHz]	154.(19)	129.57(84)
Δ_K [kHz]	2160.(460)	1316. ^a
δ_J [kHz]	0.0635(12)	0.0758(4)
δ_K [kHz]	-87.2(25)	-2.24(19)
Electric Dipole Moment
µ [C · m] µ [D]		0.0103(10)× 10^-30 0.0031(3)	73081

^a Constrained at the value from F. Hegelund and J. Kauppinen, J. Mol. Spectrosc. 110, 106 (1985).

C₃H₄ - Cyclopropene

Molecular constants for 1,2-dideuterocyclopropene
Parameter			Ref.
A″ [MHz]	30 061.2906(16)	23 178.165(25)	^a
B″ [MHz]	21 825.7814(10)	20 102.070(25)
C″ [MHz]	13 795.7624(8)	11 585.453(17)
τ₁ [MHz]	-0.486 516(89)	-0.2772(426)
τ₂ [MHz]	-0.121 949(28)	-0.0667(136)
τ₃ [MHz]	4.1633(4)	5.1(2)
τ_aaaa [MHz]	-0.207 119(78)	-0.1357(57)
τ_bbbb [MHz]	-0.154 729(22)	-0.1389(109)
τ_cccc [MHz]	-0.026 625(18)
H_JK [Hz]	-0.393(96)
H_KJ [Hz]	1.69(29)
H_K [Hz]	-1.354(380)
h_J [Hz]	0.0364(12)
h_JK [Hz]	-0.168(54)
h_K [Hz]	1.249(13)
Dipole Moment
µ_a [C · m] µ_a [D]	1.514(33) × 10^-30 0.454(10)	1.553(33) × 10^-30 0.461(10)	59017

^a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1988).

Molecular constants for ¹³C₁, ¹³C₂, D₂ (methlenic), and D (ethlenic) species of cyclopropene
Parameter				Ref.		Ref.
A [MHz]	30 062.00(31)	29 369.26(24)	28 792.96(21)	75050	26 898.7	59017
B [MHz]	21 129.22(22)	21 601.94(18)	19 356.66(19)		20 520.1
C [MHz]	13 513.62(22)	13 560.06(18)	13 011.74(19)		12 606.1
Dipole Moment
µ_a [C · m] µ_a [D]			1.488 × 10^-30 0.446	59017	1.478 × 10^-30 0.443	59017
µ_b [C · m] µ_b [D]					0.520(67) × 10^-30 0.156(20)
µ_c [C · m] µ_c [D]			1.478 × 10^-30 0.443

C₃H₄ - Propyne

Molecular constants for propyne and ¹³C-propyne in the ground vibrational state
Parameter	CH₃CCH	¹³CH₃CCH	CH_3¹³CCH	CH₃C¹³CH	Ref.
B₀ [MHz]	8545.877 12(6)	8313.2469(22)	8542.3321(17)	8290.2498(16)	79038
D_J [kHz]	2.9423(7)	2.796(23)	2.936(17)	2.801(16)
D_JK [kHz]	163.473(10)	155.201(61)	162.857(59)	155.533(57)
D_K ^a [kHz]	2983.	2991.	2984.	2991.
H_JJJ [Hz]	0.0097(20)	-0.044(62)	-0.048(50)	0.117(45)
H_JJK [Hz]	0.935(68)	0.84(20)	1.24(21)	0.78(18)
H_JKK [Hz]	5.23(14)	5.09(67)	4.80(38)	5.56(57)
Dipole Moment
µ [C · m] µ [D]	2.603 × 10^-30 0.7804				66042
Magnetic Constants
g_⊥ [µ_N]	0.003 50(15)				69064
g_∥ [µ_N]	0.295				75055
χ_⊥ - χ_∥	7.74(14) × 10^-6 erg/G² · mol				69064
θ_∥	4.82(23) × 10^-26 esu · cm²				69064

^a Calculated from the force field in [76058].

Molecular constants for deuterated species of CH₃CCH.
Rotational, centrifugal distortion, and hyperfine constants in MHz
Species	B₀	C₀	D_J	D_JK	eQq	Ref.
CH₃CCD	7788.1699(26)		0.002 87(38)	0.1414(25)	0.228(2) ^a	^b
CD₃CCH	7355.7680(122)		0.002 27(40)	0.103 86(26) ^c	^a	^b
CD₃CCD	6734.32(5)		~0.002	0.09		55018
CH₂DCCH	8155.67(10)	8025.46(10)	~0.003	0.13
CHD₂CCH	7765.73(10)	7630.99(10)	~0.002	0.13
CH₂DCCD	7440.77(10)	7331.96(10)	~0.001	0.12
CHD₂CCD	7095.09(10)	6982.56(10)		0.11
Dipole Moment for CD₃CCH
µ[C · m] µ [D]	(K=0) 2.6278(4) × 10^-30 (K=0) 0.787 80(13)					70029
µ[C · m] µ [D]	(K=2) 2.6273(7) × 10^-30 (K=2) 0.787 65(21)
µ[C · m] µ [D]	(K=3) 2.6265(5) × 10^-30 (K=3) 0.787 41(14)

^a From [82035]. For CD₃CCH eq_aaQ = -0.0550(5) MHz, eq_zzQ = 0.174(6) MHz, and c_D = 0.06(9) kHz.

^b J. Phys. Chem. Ref. Data 18(3) 1245-1524 (1989).

^c From [70029]

Molecular constants for ¹³C-propyne in the ν₄ and ν₅ vibrational states
Parameter	ν₉ = 1 Excited State	ν₉ = 2 Excited State	Ref.	ν₅ = 1 Excited State	Ref.
Rotational Constants
A_υ [MHz]	142 433.	137 392.	86019
B_υ [MHz]	8551.0547	8556.1996		8508.119(3)	80038
D_J [MHz]	0.002 86	0.002 96		0.0018(2)
D_JK [MHz]	0.1659	0.1672		0.169(1)
q_υ [MHz]	2.2592	2.2613
q₁₂ [MHz]	-5.	-10.
\|u\| [MHz]	0.000 43
ζ₉ [MHz]	1.000	0.94
(B_υ - C_υ + C_υ ζ₉)^-1 [MHz]	0.000 1174
η_J [MHz]	0.4645	0.4687
Electric Dipole Moment
µ [C · m] µ [D]	1.93(40) × 10^-30 0.58(12) ^a		86019	2.653(33) × 10^-30 0.7954(10)	80038

^a From measurement of linewidth.

Molecular constants for ¹³C-propyne in the ν₁₀ excited vibrational states
Parameter ^a	ν₁₀ = 1	Ref.	ν₁₀ = 2	Ref.	ν₁₀ = 3	Ref.	ν₁₀ = 4	Ref.
B_υ ^b [MHz]	8569.9919	69063	8593.9546	85015	8617.624	86007	8640.569	86020
D_J [MHz]	0.003 018		0.003 12		0.0086		0.002 974
D_JK [MHz]	0.1638		0.1642		0.1095		0.1653
ρ^* [MHz]	0.001950
q_J [MHz]	4.1938		4.1938		4.1778		4.177 86
q₅²/(B_υ - C_υ + ζ₁₀) [MHz]	-0.002 051
γ_ℓℓ [MHz]			-0.2164		-0.2143		-0.1798
ζ [MHz]			0.889		0.750		0.76
q₁₂ [MHz]			-33.681		-37.64		-38.
d₁₂ [MHz]			112.11		77.1		81.
χ_ℓℓ [MHz]			147 834.				144 800.
η_J [MHz]					0.4007		0.337 14
η_JJ [MHz]					0.001 49		0.001 25
η_JK [MHz]					0.002 96		0.003
α₁₀ [MHz]			-24.280 ^b	85015
γ₁₀ [MHz]			0.123 ^b	85015

^a See references cited for definition of the parameters.

^b Uncertainties are a few units in the least significant figure. B_ν₁₀ = B₀ - α₁₀ - q₁₀ + γ₁₁ and B_2ν₁₀ = B₀ - 2α₁₀ - 4γ₁₀.

C3H4 - Allene

Molecular constants for allene in vibrationally excited states

Molecular constants for allene-d1 and allene-1,1-d2

C3H4 - Cyclopropene

Molecular constants for 1,2-dideuterocyclopropene

Molecular constants for 13C1, 13C2, D2 (methlenic), and D (ethlenic) species of cyclopropene

C3H4 - Propyne

Molecular constants for propyne and 13C-propyne in the ground vibrational state

Molecular constants for deuterated species of CH3CCH. Rotational, centrifugal distortion, and hyperfine constants in MHz

Molecular constants for 13C-propyne in the ν4 and ν5 vibrational states

Molecular constants for 13C-propyne in the ν10 excited vibrational states

C₃H₄ - Allene

Molecular constants for allene-d₁ and allene-1,1-d₂

C₃H₄ - Cyclopropene

Molecular constants for ¹³C₁, ¹³C₂, D₂ (methlenic), and D (ethlenic) species of cyclopropene

C₃H₄ - Propyne

Molecular constants for propyne and ¹³C-propyne in the ground vibrational state

Molecular constants for deuterated species of CH₃CCH.
Rotational, centrifugal distortion, and hyperfine constants in MHz

Molecular constants for ¹³C-propyne in the ν₄ and ν₅ vibrational states

Molecular constants for ¹³C-propyne in the ν₁₀ excited vibrational states