Vibrational Frequencies calculated at QCISD(T)/aug-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 |
A1 |
3095 |
3027 |
|
|
|
|
2 |
A1 |
1718 |
1680 |
|
|
|
|
3 |
A1 |
1567 |
1532 |
|
|
|
|
4 |
B1 |
982 |
960 |
|
|
|
|
5 |
B2 |
3107 |
3038 |
|
|
|
|
6 |
B2 |
1305 |
1276 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5886.9 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5756.3 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.