Vibrational Frequencies calculated at QCISD(T)/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 |
A |
3844 |
3646 |
|
|
|
|
| 2 |
A |
3139 |
2977 |
|
|
|
|
| 3 |
A |
3051 |
2894 |
|
|
|
|
| 4 |
A |
1547 |
1467 |
|
|
|
|
| 5 |
A |
1465 |
1390 |
|
|
|
|
| 6 |
A |
1419 |
1346 |
|
|
|
|
| 7 |
A |
1286 |
1220 |
|
|
|
|
| 8 |
A |
1155 |
1096 |
|
|
|
|
| 9 |
A |
1086 |
1030 |
|
|
|
|
| 10 |
A |
1044 |
990 |
|
|
|
|
| 11 |
A |
547 |
519 |
|
|
|
|
| 12 |
A |
388 |
368 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9984.9 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9471.6 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.