Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3162 |
3013 |
0.98 |
95.43 |
0.04 |
0.08 |
| 2 |
A1 |
1462 |
1394 |
0.00 |
8.89 |
0.52 |
0.68 |
| 3 |
A1 |
613 |
584 |
2.93 |
16.21 |
0.05 |
0.10 |
| 4 |
A1 |
177 |
169 |
0.07 |
2.82 |
0.33 |
0.49 |
| 5 |
A2 |
1143 |
1089 |
0.00 |
0.92 |
0.75 |
0.86 |
| 6 |
B1 |
3247 |
3094 |
3.47 |
41.73 |
0.75 |
0.86 |
| 7 |
B1 |
840 |
800 |
3.60 |
0.28 |
0.75 |
0.86 |
| 8 |
B2 |
1241 |
1183 |
56.67 |
0.27 |
0.75 |
0.86 |
| 9 |
B2 |
700 |
667 |
70.93 |
4.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6292.7 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5996.3 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.