Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3840 |
3693 |
62.19 |
|
|
|
2 |
A |
3317 |
3190 |
9.12 |
|
|
|
3 |
A |
3164 |
3043 |
20.22 |
|
|
|
4 |
A |
1478 |
1421 |
9.29 |
|
|
|
5 |
A |
1361 |
1309 |
29.42 |
|
|
|
6 |
A |
1194 |
1149 |
106.02 |
|
|
|
7 |
A |
1055 |
1014 |
42.04 |
|
|
|
8 |
A |
569 |
547 |
97.31 |
|
|
|
9 |
A |
427 |
411 |
45.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8201.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 7888.5 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.