Vibrational Frequencies calculated at CCSD=FULL/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 |
3158 |
3158 |
7.71 |
|
|
|
| 2 |
A1 |
1496 |
1496 |
0.01 |
|
|
|
| 3 |
A1 |
739 |
739 |
12.18 |
|
|
|
| 4 |
A1 |
291 |
291 |
0.53 |
|
|
|
| 5 |
A2 |
1203 |
1203 |
0.00 |
|
|
|
| 6 |
B1 |
3234 |
3234 |
0.02 |
|
|
|
| 7 |
B1 |
921 |
921 |
0.98 |
|
|
|
| 8 |
B2 |
1317 |
1317 |
40.95 |
|
|
|
| 9 |
B2 |
801 |
801 |
114.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6579.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6579.7 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.