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 |
A' |
3786 |
3541 |
52.01 |
|
|
|
| 2 |
A' |
3325 |
3109 |
5.87 |
|
|
|
| 3 |
A' |
3208 |
3000 |
1.37 |
|
|
|
| 4 |
A' |
1756 |
1643 |
1.21 |
|
|
|
| 5 |
A' |
1516 |
1418 |
9.08 |
|
|
|
| 6 |
A' |
1372 |
1283 |
86.79 |
|
|
|
| 7 |
A' |
1227 |
1147 |
6.70 |
|
|
|
| 8 |
A' |
843 |
788 |
74.01 |
|
|
|
| 9 |
A' |
521 |
487 |
9.74 |
|
|
|
| 10 |
A" |
1050 |
982 |
48.21 |
|
|
|
| 11 |
A" |
807 |
755 |
0.61 |
|
|
|
| 12 |
A" |
396 |
370 |
219.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9904.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9262.2 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.