Vibrational Frequencies calculated at CCSD/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 |
3177 |
3000 |
5.14 |
|
|
|
| 2 |
A1 |
2861 |
2702 |
20.50 |
|
|
|
| 3 |
A1 |
1534 |
1448 |
38.03 |
|
|
|
| 4 |
A1 |
1319 |
1246 |
2.40 |
|
|
|
| 5 |
B1 |
742 |
701 |
82.52 |
|
|
|
| 6 |
B1 |
554 |
524 |
1.11 |
|
|
|
| 7 |
B2 |
3249 |
3068 |
0.01 |
|
|
|
| 8 |
B2 |
927 |
875 |
45.34 |
|
|
|
| 9 |
B2 |
440 |
416 |
1.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7401.2 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6989.0 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.