Vibrational Frequencies calculated at QCISD(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' |
3290 |
3181 |
|
|
|
|
| 2 |
A' |
3184 |
3078 |
|
|
|
|
| 3 |
A' |
1697 |
1641 |
|
|
|
|
| 4 |
A' |
1404 |
1357 |
|
|
|
|
| 5 |
A' |
1203 |
1163 |
|
|
|
|
| 6 |
A' |
960 |
928 |
|
|
|
|
| 7 |
A' |
698 |
675 |
|
|
|
|
| 8 |
A' |
430 |
416 |
|
|
|
|
| 9 |
A' |
365 |
353 |
|
|
|
|
| 10 |
A" |
841 |
814 |
|
|
|
|
| 11 |
A" |
719 |
695 |
|
|
|
|
| 12 |
A" |
515 |
498 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7652.7 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7398.6 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.