Table 1
Spectroscopic parameters of three ethyl cyanide isotopomers with two 13C atoms compared to those of the main isotopologue.
| Parameter | CH3CH2CNa | CH CH CN |
13CH3CHCN |
13CHCH2CN |
|
|
||||
| A | 27 663.68206 (52) | 27 021.85940 (20) | 27 314.27505 (23) | 26 713.80045 (26) |
| B | 4714.187784 (80) | 4673.123591 (27) | 4572.983663 (31) | 4584.329843 (36) |
| C | 4235.085063 (74) | 4186.641599 (26) | 4112.858906 (28) | 4107.933715 (34) |
| DK × 103 | 547.7770 (29) | 530.8139 (12) | 551.8269 (18) | 523.8704 (14) |
| DJK × 103 | −47.26453 (43) | −44.84446 (15) | −48.15240 (17) | −45.53332 (18) |
| DJ × 103 | 3.008009 (37) | 2.8877592 (81) | 2.8936301 (90) | 2.8561756 (96) |
| d1 × 106 | −685.888 (10) | −674.1535 (29) | −653.1202 (41) | −662.5892 (44) |
| d2 × 106 | −32.7755 (35) | −33.5854 (11) | −29.6589 (20) | −32.1002 (24) |
| HK × 106 | 31.3192 (97) | 30.1526 (36) | 31.6084 (71) | 29.9891 (37) |
| HKJ × 106 | −1.58325 (89) | −1.52676 (33) | −1.57282 (44) | −1.58070 (36) |
| HJK × 109 | −118.60 (14) | −109.219 (44) | −125.624 (53) | −111.647 (50) |
| HJ × 109 | 9.3563 (74) | 8.5651 (10) | 8.7869 (12) | 8.6217 (11) |
| h1 × 109 | 3.9036 (30) | 3.67178 (50) | 3.64423 (70) | 3.63986 (68) |
| h2 × 1012 | 514.09 (97) | 508.74 (29) | 451.63 (49) | 485.59 (44) |
| h3 × 1012 | 63.18 (29) | 65.67 (10) | 56.59 (18) | 61.79 (20) |
| LK × 109 | −2.105 (14) | −1.9089 (36) | −2.0784 (89) | −1.9253 (33) |
| LKKJ × 1012 | 83.27 (65) | 84.32 (24) | 81.30 (34) | 88.24 (24) |
| LJK × 1012 | −6.57 (16) | −5.796 (63) | −5.149 (84) | −4.572 (64) |
| LJJK × 1012 | 0.522 (19) | 0.4905 (49) | 0.6057 (63) | 0.4825 (55) |
| LJ × 1015 | −42.37 (63) | −31.705 (42) | −33.246 (54) | −32.335 (45) |
| l1 × 1015 | −21.35 (33) | −17.184 (24) | −17.442 (34) | −17.077 (30) |
| l2 × 1015 | −4.351 (62) | −4.159 (17) | −3.696 (28) | −3.935 (22) |
| l3 × 1015 | −1.170 (23) | −1.1694 (85) | −1.011 (14) | −1.074 (14) |
| l4 × 1015 | −0.1380 (86) | −0.1356 (31) | −0.1138 (32) | −0.1145 (34) |
| PK × 1015 | 113.2 (69) | |||
| PKKJ × 1015 | ||||
| PKJ × 1015 | −1.707 (92) | −1.754 (34) | −1.834 (48) | −1.658 (33) |
| PJK × 1015 | 0.1483 (79) | 0.0808 (26) | 0.0763 (32) | 0.0618 (28) |
| PJJK × 1018 | −5.12 (90) | −4.08 (19) | −5.19 (27) | −3.17 (22) |
| PJ × 1018 | 0.207 (20) | |||
| p1 × 1018 | 0.083 (11) | |||
|
|
||||
| N lines b | – | 4586 | 3686 | 3580 |
| σ c | – | 25.9 | 24.8 | 28.4 |
| σ weighted d | – | 0.860 | 0.824 | 0.935 |
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