Open Access
Table 1.
Rotational constants of malononitrile and isocyanoacetonitrile.
| Malononitrile | Isocyanoacetonitrile | ||||
|---|---|---|---|---|---|
| Parameters | Ground state | ν15 = 1 | Ground state | Calc.b | ν15 = 1 |
| A (MHz) | 20882.77323(53)a | 21092.94894(41) | 21467.89812(30) | 21160.2 | 21653.92452(49) |
| B (MHz) | 2942.304967(75) | 2954.923249(78) | 3124.595660(93) | 3130.5 | 3138.30329(16) |
| C (MHz) | 2616.727165(66) | 2621.726694(66) | 2770.133474(86) | 2774.1 | 2775.74311(15) |
| ΔJ (kHz) | 1.863498(26) | 1.884144(27) | 2.155484(56) | 1.979 | 2.16706(12) |
| ΔJK (kHz) | −67.85790(20) | −68.34500(23) | −78.97495(26) | −76.06 | −77.55076(48) |
| ΔK (kHz) | 861.8547(76) | 896.9980(44) | 1029.5884(30) | 1028. | 1046.5685(45) |
| δJ (kHz) | 0.4879207(74) | 0.4980477(92) | 0.594319(13) | 0.5342 | 0.601658(31) |
| δK (kHz) | 7.00384(48) | 8.86765(47) | 8.57257(74) | 6.972 | 11.2422(15) |
| ΦJ (Hz) | 0.0077568(37) | 0.0078337(42) | 0.010918(13) | 0.010973(38) | |
| ΦJK (Hz) | −0.07940(10) | −0.05103(14) | −0.10719(25) | −0.06489(99) | |
| ΦKJ (Hz) | −6.0924(14) | −6.4199(14) | −8.1425(12) | −8.0869(45) | |
| ΦK (Hz) | 111.320(50) | 119.960(22) | 152.312(13) | 155.043(19) | |
| ϕJ (Hz) | 0.0031062(14) | 0.0031611(21) | 0.0044270(42) | 0.004412(11) | |
| ϕJK (Hz) | 0.031112(58) | 0.034818(89) | 0.05166(26) | 0.05422(45) | |
| ϕK (Hz) | 6.8608(70) | 8.9478(95) | 10.136(16) | 12.984(69) | |
| LJ (mHz) | −0.00003929(18) | −0.00003992(23) | −0.0000732(10) | −0.0000933(36) | |
| LJJK (mHz) | 0.0001468(25) | −0.0001069(39) | 0.0 | 0.0 | |
| LJK (mHz) | 0.004868(46) | 0.006134(79) | 0.02748(12) | 0.02853(27) | |
| LKKJ (mHz) | 1.0664(59) | 1.1714(51) | 1.1774(16) | 1.0787(40) | |
| LK (mHz) | −19.69(15) | −21.863(51) | −25.459(22) | −25.563(29) | |
| lJ (mHz) | −0.000018559(86) | −0.00001916(14) | −0.00003096(39) | −0.0000330(12) | |
| lKJ (mHz) | 0.0 | 0.0 | 0.01838(50) | 0.0458(15) | |
| PKKJ (μHz) | −0.1723(83) | −0.2327(64) | 0.0 | 0.0 | |
| PK (μHz) | 3.32(17) | 3.727(46) | 0.0 | 0.0 | |
| Nc | 2195 | 1931 | 1128 | 570 | |
| σ (MHz)d | 0.036 | 0.034 | 0.029 | 0.025 | |
| σw e | 0.67 | 0.68 | 0.87 | 0.87 | |
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