| Parameter | Value | Ref. |
|---|---|---|
| Rotational Constants | ||
| A [MHz] | 3923.773(21) | a |
| B [MHz] | 3432.3668(30) | |
| C [MHz] | 3014.9251(28) | |
| Electric Dipole Moment | ||
| µa [C · m] µa [D] |
0.327(5) |
77037 |
| µc [C · m] µc [D] |
0.00(1) |
|
| Parameter | Value | Ref. |
|---|---|---|
| A″ [MHz] | 3419.3116(25) | a |
| B″ [MHz] | 3297.4144(24) | |
| C″ [MHz] | 1799.9643(25) | |
| τ1 [kHz] | -26.2544(3447) | |
| τ2 [kHz] | -6.385 96(9408) | |
| τ3 [kHz] | 1503.(18) b | |
| τaaaa [kHz] | -3.039(155) | |
| τbbbb [kHz] | -2.4872(826) | |
| τcccc [kHz] | -0.602(81) | |
| HJ [Hz] | 0 c | |
| HJK [Hz] | 0.486 89(8713) | |
| HKJ [Hz] | -0.996 82(21785) | |
| HK [Hz] | 0.6188(1481) | |
| hJ [Hz] | 0.035 32(479) | |
| hJK [Hz] | 0 c | |
| hK [Hz] | 0 c | |
| Electric Dipole Moments | ||
| µb [C · m] µb [D] |
0.734(3) |
79034 |
| µc [C · m] µc [D] |
0.0975(5) |
|
|
a J. Phys. Chem. Ref. Data 18(3), 1245-1524. (1989).
b Value fixed by setting R6 = 0. c Fixed at zero. |
| Parameter | A | B | C | D | E | Ref. |
|---|---|---|---|---|---|---|
| A [MHz] | 3417.646(3) | 3416.607(4) | 3415.379(5) | 3413.71(10) | 3412.77(8) | 79034 |
| B [MHz] | 3309.165(3) | 3314.519(4) | 3319.787(5) | 3324.53(10) | 3328.31(8) | |
| C [MHz] | 1809.368(3) | 1813.785(4) | 1818.154(3) | 1821.94(3) | 1825.36(3) | |
| ΔJ [kHz] | 0.70554(2200) | 0.8277(3200) | 0.68068(3400) | |||
| ΔJK [kHz] | -1.6432(99) | -1.5257(920) | -1.0558(1600) | |||
| ΔK [kHz] | 1.0895(110) | 0.8247(770) | 0.4765(1400) | |||
| δJ [kHz] | -0.01476(840) | -0.052891(4900) | -0.027142(4500) | |||
| δK [kHz] | 7.5148(840) | 4.0077(9200) | -0.43(170) | |||
| Parameter | Normal | Ref. | 6 - 13CH | Ref. |
|---|---|---|---|---|
| A″ [MHz] | 4419.263(37) | a | 4389.85 | 79035 |
| B″ [MHz] | 3080.1918(74) | 3033.45 | ||
| C″ [MHz] | 2375.3505(69) | 2346.73 | ||
| τ1 [kHz] | -4.99(71) | |||
| τ2 [kHz] | -1.77(28) | |||
| τ3 [kHz] | -32.3(237) b | |||
| τaaaa [kHz] | 0 c | |||
| τbbbb [kHz] | -0.89(45) | |||
| τcccc [kHz] | -0.49(25) | |||
| Electric Dipole Moment | ||||
| µa [C · m] µa [D] |
0.201(1) |
79035 | ||
| µc [C · m] µc [D] |
0.052(1) |
|||
|
a J. Phys. Chem. Ref. Data 18(3), 1245-1524. (1989).
b Value fixed by setting R6 = 0. c Fixed at zero. |
| Vibrational state a (ν1, ν2, ν3) |
A [MHz] |
B [MHz] |
C [MHz] |
|---|---|---|---|
| (0,0,0) | 4419.20 | 3080.16 | 2375.33 |
| (1,0,0) | 4420.06 | 3078.47 | 2374.86 |
| (0,1,0) | 4424.16 | 3073.22 | 2369.70 |
| (0,2,0) | 4429.44 | 3066.49 | 2363.85 |
| (0,1,1) | 4427.19 | 3071.57 | 2366.83 |
| a ν1 is the twisting (tw) vibration of the five-membered ring, ν2, is the puckering (pu) vibration of the five-membered ring, and ν3 is the rocking of the four-membered ring. |
| Parameter | Equatorial | Axial | Ref. |
|---|---|---|---|
| A″ [MHz] | 6349.78(27) | 4265.19(25) | a |
| B″ [MHz] | 1765.1877(116) | 2168.7636(95) | |
| C″ [MHz] | 1480.5470(132) | 2032.0824(90) | |
| τ1 [kHz] | -6.230(210) | -11.89(33) | |
| τ2 [kHz] | -1.31(11) | -3.956(14) | |
| τ3 [kHz] | -0.9(13.9) b | 182. (43.) b | |
| τaaaa [kHz] | 0 c | 0 c | |
| τbbbb [kHz] | -0.432(221) | -2.73(29) | |
| τcccc [kHz] | -0.23(24) | -4.46(26) | |
| E (cm-1) | 0 | 270 | 83034 |
|
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).
b Value fixed by setting R6 = 0. c Fixed at zero. |
