Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
2697 |
2697 |
40.84 |
|
|
|
| 2 |
A1 |
2195 |
2195 |
98.95 |
|
|
|
| 3 |
A1 |
1387 |
1387 |
54.28 |
|
|
|
| 4 |
A1 |
1010 |
1010 |
2.93 |
|
|
|
| 5 |
A2 |
803 |
803 |
0.00 |
|
|
|
| 6 |
B1 |
2814 |
2814 |
99.42 |
|
|
|
| 7 |
B1 |
1085 |
1085 |
0.96 |
|
|
|
| 8 |
B2 |
2045 |
2045 |
0.34 |
|
|
|
| 9 |
B2 |
764 |
764 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7399.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7399.0 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.