Vibrational Frequencies calculated at QCISD/6-31G**
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 |
2524 |
2376 |
30.19 |
|
|
|
2 |
A1 |
1835 |
1728 |
10.93 |
|
|
|
3 |
A1 |
1030 |
969 |
4.17 |
|
|
|
4 |
A1 |
959 |
903 |
28.98 |
|
|
|
5 |
A2 |
1240 |
1167 |
0.00 |
|
|
|
6 |
B1 |
2543 |
2394 |
70.50 |
|
|
|
7 |
B1 |
882 |
830 |
28.97 |
|
|
|
8 |
B2 |
1473 |
1387 |
428.57 |
|
|
|
9 |
B2 |
1162 |
1094 |
213.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6823.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6424.0 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.