Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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 |
3074 |
3074 |
6.74 |
|
|
|
2 |
A1 |
2475 |
2475 |
20.85 |
|
|
|
3 |
A1 |
1508 |
1508 |
22.20 |
|
|
|
4 |
A1 |
1271 |
1271 |
0.62 |
|
|
|
5 |
A2 |
365 |
365 |
0.00 |
|
|
|
6 |
B1 |
3208 |
3208 |
9.28 |
|
|
|
7 |
B1 |
1249 |
1249 |
0.41 |
|
|
|
8 |
B2 |
2082 |
2082 |
215.80 |
|
|
|
9 |
B2 |
825 |
825 |
5.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8027.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8027.9 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.