Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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 |
2296 |
2183 |
78.83 |
|
|
|
2 |
A1 |
1641 |
1561 |
42.38 |
|
|
|
3 |
A1 |
974 |
926 |
74.11 |
|
|
|
4 |
A1 |
701 |
667 |
49.52 |
|
|
|
5 |
A2 |
866 |
823 |
0.00 |
|
|
|
6 |
B1 |
1662 |
1581 |
88.78 |
|
|
|
7 |
B1 |
890 |
847 |
140.55 |
|
|
|
8 |
B2 |
2300 |
2187 |
154.11 |
|
|
|
9 |
B2 |
768 |
730 |
106.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6048.2 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5751.8 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.