Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
| 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' |
3513 |
3389 |
1.16 |
|
|
|
| 2 |
A' |
3099 |
2989 |
33.73 |
|
|
|
| 3 |
A' |
3016 |
2909 |
70.73 |
|
|
|
| 4 |
A' |
1666 |
1606 |
19.56 |
|
|
|
| 5 |
A' |
1496 |
1443 |
5.35 |
|
|
|
| 6 |
A' |
1454 |
1403 |
2.49 |
|
|
|
| 7 |
A' |
1179 |
1137 |
8.15 |
|
|
|
| 8 |
A' |
1076 |
1038 |
11.15 |
|
|
|
| 9 |
A' |
862 |
832 |
123.63 |
|
|
|
| 10 |
A" |
3599 |
3471 |
0.88 |
|
|
|
| 11 |
A" |
3135 |
3024 |
29.65 |
|
|
|
| 12 |
A" |
1514 |
1460 |
3.35 |
|
|
|
| 13 |
A" |
1354 |
1306 |
0.05 |
|
|
|
| 14 |
A" |
973 |
939 |
0.06 |
|
|
|
| 15 |
A" |
308 |
297 |
32.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14122.4 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 13621.1 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.