Vibrational Frequencies calculated at QCISD/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 |
3104 |
3007 |
37.34 |
|
|
|
2 |
A1 |
1521 |
1473 |
0.65 |
|
|
|
3 |
A1 |
1101 |
1066 |
97.46 |
|
|
|
4 |
A1 |
513 |
497 |
5.11 |
|
|
|
5 |
A2 |
1261 |
1222 |
0.00 |
|
|
|
6 |
B1 |
3187 |
3087 |
26.25 |
|
|
|
7 |
B1 |
1173 |
1136 |
17.12 |
|
|
|
8 |
B2 |
1448 |
1403 |
14.41 |
|
|
|
9 |
B2 |
1089 |
1055 |
247.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7197.8 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6972.5 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.