Vibrational Frequencies calculated at CISD/aug-cc-pCVTZ
| 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 |
3187 |
3187 |
39.70 |
|
|
|
| 2 |
A1 |
1615 |
1615 |
0.62 |
|
|
|
| 3 |
A1 |
1189 |
1189 |
111.18 |
|
|
|
| 4 |
A1 |
558 |
558 |
6.07 |
|
|
|
| 5 |
A2 |
1338 |
1338 |
0.00 |
|
|
|
| 6 |
B1 |
3261 |
3261 |
28.36 |
|
|
|
| 7 |
B1 |
1242 |
1242 |
19.94 |
|
|
|
| 8 |
B2 |
1532 |
1532 |
19.03 |
|
|
|
| 9 |
B2 |
1184 |
1184 |
257.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7553.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7553.2 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.