Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
| 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' |
3193 |
3193 |
2.92 |
|
|
|
| 2 |
A' |
3144 |
3144 |
7.71 |
|
|
|
| 3 |
A' |
2006 |
2006 |
187.21 |
|
|
|
| 4 |
A' |
1527 |
1527 |
5.70 |
|
|
|
| 5 |
A' |
1192 |
1192 |
5.03 |
|
|
|
| 6 |
A' |
855 |
855 |
440.34 |
|
|
|
| 7 |
A' |
705 |
705 |
125.88 |
|
|
|
| 8 |
A' |
486 |
486 |
20.78 |
|
|
|
| 9 |
A" |
3299 |
3299 |
5.44 |
|
|
|
| 10 |
A" |
1176 |
1176 |
3.91 |
|
|
|
| 11 |
A" |
973 |
973 |
9.63 |
|
|
|
| 12 |
A" |
360 |
360 |
6.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9457.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9457.9 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.