Table 2
Spectroscopic parameters X (MHz) of gauche-n-propyl cyanide and first (ΔX) and second (ΔΔX) changes of low-lying vibrational states.
| Parameter | ν= 0 | ν30 = 1 | ν30 = 2 | ν29 = 1 | ν28 = 1 | |||||
| X | ΔX | ΔΔX | ΔX | ΔX | ||||||
|
|
||||||||||
| A | 10 060.416 5(11) | 58 .641 9(3) | 3 .732 3(5) | 23 .723 7(5) | −36 .927 9(135) | |||||
| B | 3267 .662 41(30) | −7 .938 29(5) | −0 .603 51(11) | 2 .493 94(13) | 2 .252 06(85) | |||||
| C | 2705 .459 57(29) | −5 .173 90(5) | −0 .159 73(11) | 0 .431 86(12) | −0 .175 62(44) | |||||
| DK × 103 | 60 .235(6) | 5 .005(4) | 0 .782(5) | −0 .829(4) | −2 .2a | |||||
| DJK × 103 | −18 .264 7(12) | −0 .656 7(3) | −0 .138 5(3) | 0 .155 7(8) | 0 .335 9(23) | |||||
| DJ × 106 | 3195 .06(21) | 7 .76(4) | 6 .36(8) | −20 .64(22) | 8 .94(57) | |||||
| d1 × 106 | −1037 .470(55) | −8 .029(10) | −2 .455(22) | 1 .804(33) | −5 .61(49) | |||||
| d2 × 106 | −77 .186(18) | −3 .605(3) | −0 .280(7) | −1 .244(18) | −1 .19(27) | |||||
| HK × 106 | 1 .806(18) | 0 .476(21) | ||||||||
| HKJ × 106 | −0 .517 3(35) | −0 .109 5(10) | −0 .042 8(41) | |||||||
| HJK × 109 | 9 .92(68) | 5 .52(8) | −6 .26(27) | |||||||
| HJ × 109 | 4 .486(56) | −0 .524(95) | ||||||||
| h1 × 109 | 2 .505(29) | −0 .148(3) | −0 .159(5) | |||||||
| h2 × 1012 | 525 .(14) | 180 .(15) | ||||||||
| h3 × 1012 | 111 .3(31) | 5 .0(5) | 48 .1(64) | |||||||
| LKKJ × 1012 | 30 .6(31) | |||||||||
| LJK × 1012 | −4 .11(78) | |||||||||
| χaa | −1 .683(4) | −0 .061(10) | ||||||||
| χbb | −0 .252(5)b | |||||||||
| χcc | 1 .935(5)b | |||||||||
Notes. Watson’s S reduction has been used in the representation Ir. Ground state parameters are from Belloche et al. (2009) except quadrupole parameters which are from Vormann & Dreizler (1988). Numbers in parentheses are one standard deviation in units of the least significant figures. Parameters without uncertainties were estimated and kept fixed in the analyses. ΔX = Xν= 1 − X0; ΔΔX = Xν= 2 − X0 − 2ΔX.
Estimated value, see Sect. 4.1.3.
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