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 |
2513 |
2383 |
30.44 |
|
|
|
2 |
A1 |
1796 |
1704 |
10.37 |
|
|
|
3 |
A1 |
1030 |
976 |
0.43 |
|
|
|
4 |
A1 |
938 |
890 |
20.41 |
|
|
|
5 |
A2 |
1236 |
1172 |
0.00 |
|
|
|
6 |
B1 |
2530 |
2400 |
72.50 |
|
|
|
7 |
B1 |
858 |
813 |
17.51 |
|
|
|
8 |
B2 |
1402 |
1330 |
404.01 |
|
|
|
9 |
B2 |
1142 |
1083 |
248.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6722.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6375.5 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.