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Experimental and computed vibration-rotation interaction constants (αi) for ν22 and ν33 excited vibrational states of phenyl isocyanide (C6H5NC).
| Experimental | B3LYP/6-311+(2d,p) | |
|---|---|---|
| v22 | ||
| A0–A22 (MHz) | 2.482 5(18) | 4.505 |
| B0–B22 (MHz) | −1.946 890(69) | −1.986 |
| C0–C22 (MHz) | −1.998 734(64) | −2.023 |
| v33 | ||
| A0–A33 (MHz) | −2.050 | |
| B0–B33 (MHz) | −3.530 756(69) | −3.461 |
| C0–C33 (MHz) | −1.145 878(65) | −1.134 |
