Vibrational Frequencies calculated at CCSD/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 |
A' |
3471 |
3313 |
3.20 |
|
|
|
| 2 |
A' |
3198 |
3052 |
31.14 |
|
|
|
| 3 |
A' |
3095 |
2954 |
37.40 |
|
|
|
| 4 |
A' |
1716 |
1638 |
14.36 |
|
|
|
| 5 |
A' |
1524 |
1454 |
4.84 |
|
|
|
| 6 |
A' |
1414 |
1349 |
31.09 |
|
|
|
| 7 |
A' |
1096 |
1046 |
34.81 |
|
|
|
| 8 |
A" |
1176 |
1123 |
47.97 |
|
|
|
| 9 |
A" |
1099 |
1049 |
10.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8894.6 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8489.1 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.