Vibrational Frequencies calculated at CCSD(T)/TZVP
| 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 |
3605 |
3470 |
|
|
|
|
| 2 |
A1 |
2614 |
2516 |
|
|
|
|
| 3 |
A1 |
1655 |
1593 |
|
|
|
|
| 4 |
A1 |
1367 |
1315 |
|
|
|
|
| 5 |
A1 |
1169 |
1125 |
|
|
|
|
| 6 |
A2 |
858 |
825 |
|
|
|
|
| 7 |
B1 |
1008 |
970 |
|
|
|
|
| 8 |
B1 |
529 |
509 |
|
|
|
|
| 9 |
B2 |
3706 |
3567 |
|
|
|
|
| 10 |
B2 |
2696 |
2595 |
|
|
|
|
| 11 |
B2 |
1142 |
1099 |
|
|
|
|
| 12 |
B2 |
742 |
714 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10544.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10149.2 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.