Vibrational Frequencies calculated at CCSD(T)/aug-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' |
3822 |
3707 |
|
|
|
|
| 2 |
A' |
3247 |
3149 |
|
|
|
|
| 3 |
A' |
3117 |
3023 |
|
|
|
|
| 4 |
A' |
1678 |
1627 |
|
|
|
|
| 5 |
A' |
1446 |
1402 |
|
|
|
|
| 6 |
A' |
1343 |
1302 |
|
|
|
|
| 7 |
A' |
1171 |
1136 |
|
|
|
|
| 8 |
A' |
905 |
878 |
|
|
|
|
| 9 |
A' |
527 |
512 |
|
|
|
|
| 10 |
A" |
961 |
933 |
|
|
|
|
| 11 |
A" |
784 |
760 |
|
|
|
|
| 12 |
A" |
406 |
394 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9703.7 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 9411.6 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.