Vibrational Frequencies calculated at CCSD/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1193 |
1126 |
273.33 |
|
|
|
| 2 |
A1 |
805 |
760 |
287.56 |
|
|
|
| 3 |
A1 |
755 |
713 |
47.49 |
|
|
|
| 4 |
A1 |
587 |
554 |
10.71 |
|
|
|
| 5 |
A1 |
394 |
372 |
59.33 |
|
|
|
| 6 |
A2 |
361 |
341 |
0.00 |
|
|
|
| 7 |
B1 |
1368 |
1292 |
250.90 |
|
|
|
| 8 |
B1 |
552 |
521 |
49.03 |
|
|
|
| 9 |
B1 |
112 |
106 |
43.52 |
|
|
|
| 10 |
B2 |
802 |
757 |
381.57 |
|
|
|
| 11 |
B2 |
637 |
602 |
2.98 |
|
|
|
| 12 |
B2 |
464 |
438 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4015.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3791.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.