Vibrational Frequencies calculated at CCSD/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 |
3167 |
2990 |
10.14 |
|
|
|
| 2 |
A1 |
1520 |
1435 |
0.04 |
|
|
|
| 3 |
A1 |
744 |
703 |
13.30 |
|
|
|
| 4 |
A1 |
297 |
281 |
0.71 |
|
|
|
| 5 |
A2 |
1237 |
1168 |
0.00 |
|
|
|
| 6 |
B1 |
3241 |
3061 |
0.86 |
|
|
|
| 7 |
B1 |
943 |
890 |
1.61 |
|
|
|
| 8 |
B2 |
1367 |
1290 |
50.24 |
|
|
|
| 9 |
B2 |
810 |
765 |
113.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6662.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6291.3 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.