Vibrational Frequencies calculated at CISD/cc-pVTZ
| 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 |
3185 |
2961 |
44.49 |
|
|
|
| 2 |
A1 |
1617 |
1504 |
1.61 |
|
|
|
| 3 |
A1 |
1198 |
1114 |
112.97 |
|
|
|
| 4 |
A1 |
562 |
522 |
5.96 |
|
|
|
| 5 |
A2 |
1347 |
1252 |
0.00 |
|
|
|
| 6 |
B1 |
3258 |
3029 |
40.66 |
|
|
|
| 7 |
B1 |
1249 |
1161 |
23.23 |
|
|
|
| 8 |
B2 |
1544 |
1435 |
25.91 |
|
|
|
| 9 |
B2 |
1203 |
1118 |
242.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7581.1 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 7048.9 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.