NIST Triatomic: HCN, DCN, and TCN

Rotational constants for HCN, DCN, and TCN
Isotopic Species	Vib. State υ₁ υ₂^ℓ υ₃	B_υ [MHz]	D_υ [kHz]	q_υ [kHz]	Ref.
H¹²C¹⁴N ^a	0 0⁰ 0	44 315.9757(4)	87.24(6)		74001 ^b
	0 1¹ 0	44 422.437(30)	89.4	224 476.57(30) - 2.658 65(292) J(J+1) + 3.602(620) x 10^-5 J²(J+1)²
	0 2⁰ 0	44 544.033(60)	91.6
	0 3¹ 0			231 120.(4) - 2.98(9) J(J+1) + 3.6 x 10^-5 J²(J+1)²
	0 0⁰ 1	44 013.775(100)	86.9
H¹³C¹⁴N	0 0⁰ 0	43 170.09(6)	83.0
H¹³C¹⁴N	0 1¹ 0			214 837.4(14) - 2.436(17) J(J+1)
H¹²C¹⁵N	0 0⁰ 0	43 027.69(5)	82.3
H¹²C¹⁵N	0 1¹ 0			211 938.1(52) - 2.392(72) J(J+1)
D¹²C¹⁴N ^c	0 0⁰ 0	36 207.4627(2)	57.83(4)
	0 1¹ 0	36 337.037(30)	61.1	186 191.58(50) - 2.206 97(380) J(J+1) + 4.790(620) x 10^-5 J²(J+1)²
	0 2⁰ 0	36 474.259(50)	64.3
	0 3¹ 0			190 916.(2) - 2.44(2) J(J+1) + 4.8 x 10^-5 J²(J+1)²
	0 0⁰ 1	36 011.116(100)	57.4
D¹³C¹⁴N	0 0⁰ 0	35 587.62(5)	55.7
	0 1¹ 0			182 294.2(12) - 2.082(12) J(J+1)
	0 2⁰ 0	35 833.92(20)	59.5
D¹²C¹⁵N	0 0⁰ 0	35 169.85(5)	54.5
	0 1¹ 0			176 079.9(22) - 2.019(22) J(J+1)
	0 2⁰ 0	35 427.09(15)	58.4
T¹²C¹⁴N	0 0⁰ 0	30 954.080(8)	43.82(10)		75007
T¹²C¹⁴N	0 1¹ 0	31 080.410(5)	45.82(8)	150 809.(7) - 4.1(2) J(J+1)
T¹³C¹⁴N	0 0⁰ 0	30 591.036(7)	42.45(9)
T¹³C¹⁴N	0 1¹ 0	30 709.082(12)	44.37(16)	149 744.(17) - 3.2(4) J(J+1)
T¹²C¹⁵N	0 0⁰ 0	30 064.400(12)	41.19(14)
T¹²C¹⁵N	0 1¹ 0	30 186.560(8)	43.00(14)	142 674.(12) - 4.2(4) J(J+1)

^a For H¹²C¹⁴N D_υ [kHz] = 87.24 - 0.83 υ₁ + 2.13 υ₂ + 0.22 υ₃ kHz and q_υ [MHz] = 221.1550 + 2.10 υ₁ + 3.3215 υ₂ + 0.03 υ₃ - (0.002 495 + 0.000 163 υ₂) J(J+1) + 3.6 x 10^-8 J²(J+1)².

^b Original data from [71021], [69021], [67006], and [61001]. Note that this table uses a different vibrational numbering from that used in the primary references as explained in the Introduction.

^c For D¹²C¹⁴N D_υ[kHz] = 57.83 - 0.27 υ₁ + 2.10 υ₂ - 0.03 υ₃
q_υ [MHz] = 183.8294 - 4.41 υ₁ + 2.3622 υ₂ + 4.53 υ₃ - (0.002 089 + 0.000 118 υ₂) J(J+1) + 4.8 x 10^-8 J²(J+1)².

Additional References: [49001], [50007], [50008], [50009], [50010], [50011], [51004], [52009], [52010], [52011], [53020], [53007], [54000], [54001], [55003], [55004], [60002], [60004], [61002], [61003], [64007], [67007], [67008], [67009], [68031], [69023], [69050], [70053], [73032], [74012], [74015], [75033].

Hyperfine constants, electric dipole moment and Zeeman constants for HCN
Parameters	HCN 0 0⁰ 0 J=1-0	HCN 0 1¹ 0 J=2-1	HCN 0 2⁰ 0 J=1-0	HCN 0 2² 0 J=3-2	HC¹⁵N 0 0⁰ 0 J=1-0	DCN 0 0⁰ 0 J=1-0	D¹³C¹⁴N 0 0⁰ 0 J=1-0	Ref.
Hyperfine Constants ^a
eQq (N) [kHz]	-4707.89(8)	-4807.9(19)	-4899.0(21)			-4703.96(47)		74001
eQq (D) [kHz]						202.23(50)	c
c_N	10.13(3)	12.07(27)	10.70(78)			8.23(18)
c_H or c_D [kHz]	-4.32(7)	-27.4(6)	-3.8(15)			-0.57(25)	-0.6(3)
c_{13_C} [kHz]							15.0(10)
S_HN [kHz]	0.154(19)
\| eQq_η \| [kHz]		395.1(27)
Electric Dipole Moment ^a
µ [C · m] µ [D]	9.955 531(5003)x10^-30 2.984 594(1500)	9.812 259(5003)x10^-30 2.941 642(1500)	9.668 85(500)x10^-30 2.898 65(150)	9.667 12(500)x10^-30 2.898 13(150)		9.974 224(5003)x10^-30 2.990 198(1500)		74001
[µ/µ(H¹²C¹⁴N)]	1.	0.985 608 8(80)	0.971 204(36)	0.971 03(17)		1.001 877 6(70)		74001
Zeeman Constants ^b
g_⊥ (µ_N)	-00980(40)	-0.100(2)			-0.0904(6)			74001
g_\|\| (µ_N)		+0.38(12)
χ_⊥ - χ_\|\| (erg/G² · mol)					7.2(8) x 10^-6
Q_\|\| (esu · cm²)					3.1(12)x10^-26

^a Original data from [70057] and [74014]. Values refer to the upper J state.

^b Original data from [73010], [73033], and [70019].

^c A value of eQq(D) = 194.4(22) was assumed from the DCN measurements of DeLucia and Gordy [69021]. The spin-rotation constants shown for D¹³CN are from [74014].

Rotational constants for HCN, DCN, and TCN

Hyperfine constants, electric dipole moment and Zeeman constants for HCN