Vibrational Frequencies calculated at CCD/aug-cc-pV(T+d)Z
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 |
2309 |
2309 |
66.51 |
|
|
|
2 |
A1 |
974 |
974 |
110.36 |
|
|
|
3 |
A1 |
534 |
534 |
44.36 |
|
|
|
4 |
A1 |
189 |
189 |
2.88 |
|
|
|
5 |
A2 |
725 |
725 |
0.00 |
|
|
|
6 |
B1 |
2321 |
2321 |
79.43 |
|
|
|
7 |
B1 |
609 |
609 |
35.18 |
|
|
|
8 |
B2 |
893 |
893 |
247.05 |
|
|
|
9 |
B2 |
597 |
597 |
141.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4575.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4575.4 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.