Vibrational Frequencies calculated at QCISD/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 |
3181 |
3029 |
1.42 |
|
|
|
| 2 |
A1 |
2296 |
2187 |
40.14 |
|
|
|
| 3 |
A1 |
1457 |
1388 |
3.20 |
|
|
|
| 4 |
A1 |
986 |
939 |
21.38 |
|
|
|
| 5 |
A1 |
937 |
892 |
31.18 |
|
|
|
| 6 |
A2 |
735 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
795 |
757 |
42.51 |
|
|
|
| 8 |
B1 |
400 |
381 |
16.23 |
|
|
|
| 9 |
B2 |
3271 |
3115 |
1.38 |
|
|
|
| 10 |
B2 |
2320 |
2209 |
116.23 |
|
|
|
| 11 |
B2 |
859 |
818 |
72.00 |
|
|
|
| 12 |
B2 |
487 |
464 |
6.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8862.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8439.3 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.