Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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 |
3172 |
3172 |
0.00 |
194.13 |
0.16 |
0.27 |
| 2 |
Ag |
1699 |
1699 |
0.00 |
7.97 |
0.01 |
0.02 |
| 3 |
Ag |
1391 |
1391 |
0.00 |
31.56 |
0.38 |
0.55 |
| 4 |
Au |
1073 |
1073 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3155 |
3155 |
21.03 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1494 |
1494 |
9.26 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
945 |
945 |
0.00 |
1.26 |
0.75 |
0.86 |
| 8 |
B2u |
3261 |
3261 |
34.28 |
0.00 |
0.48 |
0.65 |
| 9 |
B2u |
844 |
844 |
0.84 |
0.00 |
0.46 |
0.00 |
| 10 |
B3g |
3233 |
3233 |
0.00 |
128.66 |
0.75 |
0.86 |
| 11 |
B3g |
1257 |
1257 |
0.00 |
0.60 |
0.75 |
0.86 |
| 12 |
B3u |
972 |
972 |
110.16 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11247.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11247.3 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.