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' |
3883 |
3587 |
35.30 |
|
|
|
| 2 |
A' |
3365 |
3108 |
10.11 |
|
|
|
| 3 |
A' |
3317 |
3064 |
6.25 |
|
|
|
| 4 |
A' |
3264 |
3015 |
5.88 |
|
|
|
| 5 |
A' |
1813 |
1674 |
145.97 |
|
|
|
| 6 |
A' |
1525 |
1409 |
18.30 |
|
|
|
| 7 |
A' |
1420 |
1312 |
0.70 |
|
|
|
| 8 |
A' |
1392 |
1285 |
4.34 |
|
|
|
| 9 |
A' |
1184 |
1093 |
204.94 |
|
|
|
| 10 |
A' |
1006 |
929 |
10.09 |
|
|
|
| 11 |
A' |
509 |
471 |
14.33 |
|
|
|
| 12 |
A" |
1044 |
965 |
27.35 |
|
|
|
| 13 |
A" |
873 |
806 |
72.78 |
|
|
|
| 14 |
A" |
745 |
688 |
0.41 |
|
|
|
| 15 |
A" |
456 |
421 |
139.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12897.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 11913.8 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.