Vibrational Frequencies calculated at CCSD/cc-pVDZ
| 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' |
3262 |
3091 |
1.28 |
|
|
|
| 2 |
A' |
3217 |
3048 |
4.50 |
|
|
|
| 3 |
A' |
3110 |
2946 |
3.76 |
|
|
|
| 4 |
A' |
1648 |
1561 |
1.11 |
|
|
|
| 5 |
A' |
1394 |
1320 |
5.81 |
|
|
|
| 6 |
A' |
1083 |
1026 |
8.78 |
|
|
|
| 7 |
A' |
739 |
700 |
16.62 |
|
|
|
| 8 |
A" |
920 |
871 |
66.79 |
|
|
|
| 9 |
A" |
814 |
771 |
5.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8093.1 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 7666.6 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.