Vibrational Frequencies calculated at CCSD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3496 |
3264 |
0.00 |
|
|
|
2 |
Ag |
2094 |
1955 |
0.00 |
|
|
|
3 |
Ag |
1201 |
1121 |
0.00 |
|
|
|
4 |
Ag |
932 |
870 |
0.00 |
|
|
|
5 |
Ag |
343 |
321 |
0.00 |
|
|
|
6 |
Au |
961 |
897 |
135.53 |
|
|
|
7 |
Au |
243 |
227 |
0.00 |
|
|
|
8 |
Bg |
704 |
657 |
0.00 |
|
|
|
9 |
Bu |
3496 |
3265 |
13.05 |
|
|
|
10 |
Bu |
1747 |
1632 |
156.38 |
|
|
|
11 |
Bu |
1163 |
1086 |
395.62 |
|
|
|
12 |
Bu |
280 |
262 |
7.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8330.3 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 7778.8 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.