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 |
Ag |
3204 |
3039 |
0.00 |
179.65 |
0.13 |
0.22 |
| 2 |
Ag |
1722 |
1633 |
0.00 |
5.48 |
0.08 |
0.14 |
| 3 |
Ag |
1406 |
1334 |
0.00 |
33.00 |
0.42 |
0.59 |
| 4 |
Au |
1079 |
1023 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3188 |
3023 |
16.22 |
0.00 |
0.13 |
0.23 |
| 6 |
B1u |
1512 |
1434 |
5.10 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
955 |
905 |
0.00 |
0.55 |
0.75 |
0.86 |
| 8 |
B2u |
3289 |
3119 |
29.83 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
843 |
800 |
0.73 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3264 |
3096 |
0.00 |
115.83 |
0.75 |
0.86 |
| 11 |
B3g |
1261 |
1196 |
0.00 |
1.67 |
0.75 |
0.86 |
| 12 |
B3u |
986 |
935 |
86.34 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11353.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10767.8 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.