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 |
Ag |
1651 |
1651 |
0.00 |
5.74 |
0.36 |
0.53 |
2 |
Ag |
292 |
292 |
0.00 |
10.21 |
0.18 |
0.30 |
3 |
Ag |
152 |
152 |
0.00 |
3.00 |
0.67 |
0.81 |
4 |
Au |
62 |
62 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
696 |
696 |
51.40 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
202 |
202 |
0.27 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
507 |
507 |
0.00 |
3.63 |
0.75 |
0.86 |
8 |
B2u |
895 |
895 |
112.35 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
122 |
122 |
0.43 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1036 |
1036 |
0.00 |
4.22 |
0.75 |
0.86 |
11 |
B3g |
232 |
232 |
0.00 |
3.46 |
0.75 |
0.86 |
12 |
B3u |
269 |
269 |
0.26 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3057.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3057.9 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.