Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3223 |
3025 |
0.00 |
|
|
|
| 2 |
Ag |
1743 |
1636 |
0.00 |
|
|
|
| 3 |
Ag |
1419 |
1332 |
0.00 |
|
|
|
| 4 |
Au |
1075 |
1009 |
0.00 |
|
|
|
| 5 |
B1u |
3206 |
3009 |
13.16 |
|
|
|
| 6 |
B1u |
1522 |
1428 |
5.48 |
|
|
|
| 7 |
B2g |
945 |
887 |
0.00 |
|
|
|
| 8 |
B2u |
3307 |
3103 |
28.40 |
|
|
|
| 9 |
B2u |
852 |
800 |
0.63 |
|
|
|
| 10 |
B3g |
3284 |
3082 |
0.00 |
|
|
|
| 11 |
B3g |
1268 |
1190 |
0.00 |
|
|
|
| 12 |
B3u |
988 |
927 |
92.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11414.4 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10713.5 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.