Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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 |
1642 |
1556 |
12.01 |
|
|
|
| 2 |
Ag |
274 |
260 |
78.34 |
|
|
|
| 3 |
Ag |
151 |
143 |
78.89 |
|
|
|
| 4 |
Au |
58 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
653 |
619 |
13.53 |
|
|
|
| 6 |
B1u |
195 |
184 |
58.42 |
|
|
|
| 7 |
B2g |
493 |
467 |
12.12 |
|
|
|
| 8 |
B2u |
794 |
753 |
13.08 |
|
|
|
| 9 |
B2u |
122 |
116 |
68.77 |
|
|
|
| 10 |
B3g |
924 |
876 |
12.27 |
|
|
|
| 11 |
B3g |
218 |
206 |
71.05 |
|
|
|
| 12 |
B3u |
257 |
244 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2889.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2739.3 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.