Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
3174 |
3042 |
12.69 |
|
|
|
2 |
A1 |
2852 |
2734 |
18.83 |
|
|
|
3 |
A1 |
1505 |
1442 |
45.29 |
|
|
|
4 |
A1 |
1257 |
1204 |
6.53 |
|
|
|
5 |
B1 |
726 |
696 |
70.39 |
|
|
|
6 |
B1 |
621 |
595 |
3.73 |
|
|
|
7 |
B2 |
3252 |
3117 |
2.48 |
|
|
|
8 |
B2 |
916 |
878 |
38.73 |
|
|
|
9 |
B2 |
400 |
383 |
2.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7351.0 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7045.9 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.