Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
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 |
1066 |
1066 |
284.90 |
1.87 |
0.73 |
0.85 |
2 |
A1 |
594 |
594 |
23.49 |
7.23 |
0.00 |
0.00 |
3 |
A1 |
409 |
409 |
0.00 |
13.07 |
0.25 |
0.39 |
4 |
A1 |
244 |
244 |
0.02 |
6.14 |
0.67 |
0.80 |
5 |
A2 |
298 |
298 |
0.00 |
3.25 |
0.75 |
0.86 |
6 |
B1 |
826 |
826 |
413.75 |
3.08 |
0.75 |
0.86 |
7 |
B1 |
400 |
400 |
0.07 |
6.71 |
0.75 |
0.86 |
8 |
B2 |
1155 |
1155 |
204.79 |
0.43 |
0.75 |
0.86 |
9 |
B2 |
398 |
398 |
3.17 |
3.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2695.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2695.1 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.