Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3660 |
3660 |
46.85 |
|
|
|
| 2 |
A' |
3300 |
3300 |
4.80 |
|
|
|
| 3 |
A' |
3175 |
3175 |
1.20 |
|
|
|
| 4 |
A' |
1669 |
1669 |
1.72 |
|
|
|
| 5 |
A' |
1480 |
1480 |
7.07 |
|
|
|
| 6 |
A' |
1325 |
1325 |
85.66 |
|
|
|
| 7 |
A' |
1188 |
1188 |
6.03 |
|
|
|
| 8 |
A' |
782 |
782 |
91.87 |
|
|
|
| 9 |
A' |
504 |
504 |
8.11 |
|
|
|
| 10 |
A" |
1012 |
1012 |
51.35 |
|
|
|
| 11 |
A" |
791 |
791 |
2.63 |
|
|
|
| 12 |
A" |
406 |
406 |
195.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9645.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9645.9 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.