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' |
3416 |
3155 |
0.04 |
|
|
|
| 2 |
A' |
3314 |
3061 |
3.99 |
|
|
|
| 3 |
A' |
1836 |
1696 |
136.71 |
|
|
|
| 4 |
A' |
1487 |
1373 |
3.84 |
|
|
|
| 5 |
A' |
1294 |
1195 |
195.31 |
|
|
|
| 6 |
A' |
1016 |
938 |
33.48 |
|
|
|
| 7 |
A' |
742 |
686 |
43.43 |
|
|
|
| 8 |
A' |
451 |
417 |
2.18 |
|
|
|
| 9 |
A' |
389 |
359 |
0.14 |
|
|
|
| 10 |
A" |
924 |
853 |
71.51 |
|
|
|
| 11 |
A" |
767 |
709 |
0.90 |
|
|
|
| 12 |
A" |
555 |
513 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8094.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7477.3 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.