Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3164 |
2992 |
38.33 |
|
|
|
| 2 |
A1 |
1581 |
1495 |
2.82 |
|
|
|
| 3 |
A1 |
1120 |
1058 |
105.38 |
|
|
|
| 4 |
A1 |
518 |
489 |
6.31 |
|
|
|
| 5 |
A2 |
1294 |
1223 |
0.00 |
|
|
|
| 6 |
B1 |
3252 |
3074 |
31.49 |
|
|
|
| 7 |
B1 |
1197 |
1132 |
19.64 |
|
|
|
| 8 |
B2 |
1485 |
1404 |
32.04 |
|
|
|
| 9 |
B2 |
1113 |
1053 |
262.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7361.7 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 6959.8 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.