Vibrational Frequencies calculated at CID/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 |
2653 |
2481 |
37.49 |
|
|
|
| 2 |
A1 |
2083 |
1948 |
111.56 |
|
|
|
| 3 |
A1 |
1271 |
1189 |
52.94 |
|
|
|
| 4 |
A1 |
730 |
682 |
32.95 |
|
|
|
| 5 |
A2 |
864 |
808 |
0.00 |
|
|
|
| 6 |
B1 |
2775 |
2595 |
92.51 |
|
|
|
| 7 |
B1 |
1101 |
1030 |
1.18 |
|
|
|
| 8 |
B2 |
1973 |
1845 |
0.77 |
|
|
|
| 9 |
B2 |
773 |
723 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7111.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6650.7 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.