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 |
3383 |
3125 |
8.47 |
|
|
|
| 2 |
A1 |
1897 |
1753 |
41.07 |
|
|
|
| 3 |
A1 |
1351 |
1248 |
33.15 |
|
|
|
| 4 |
A1 |
1090 |
1007 |
70.41 |
|
|
|
| 5 |
A1 |
239 |
221 |
2.80 |
|
|
|
| 6 |
A2 |
914 |
844 |
0.00 |
|
|
|
| 7 |
A2 |
520 |
480 |
0.00 |
|
|
|
| 8 |
B1 |
845 |
781 |
31.36 |
|
|
|
| 9 |
B2 |
3357 |
3101 |
1.14 |
|
|
|
| 10 |
B2 |
1484 |
1371 |
36.85 |
|
|
|
| 11 |
B2 |
1207 |
1115 |
108.20 |
|
|
|
| 12 |
B2 |
799 |
738 |
31.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8542.5 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7890.7 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.