Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
2738 |
2738 |
10.71 |
|
|
|
2 |
A1 |
1956 |
1956 |
6.75 |
|
|
|
3 |
A1 |
1137 |
1137 |
72.47 |
|
|
|
4 |
A1 |
814 |
814 |
59.76 |
|
|
|
5 |
A2 |
1025 |
1025 |
0.00 |
|
|
|
6 |
B1 |
2005 |
2005 |
15.27 |
|
|
|
7 |
B1 |
1018 |
1018 |
150.97 |
|
|
|
8 |
B2 |
2772 |
2772 |
19.72 |
|
|
|
9 |
B2 |
879 |
879 |
113.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7171.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7171.6 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.