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 |
A1 |
1896 |
1797 |
0.19 |
|
|
|
| 2 |
A1 |
1090 |
1034 |
45.12 |
|
|
|
| 3 |
A1 |
489 |
463 |
1.80 |
|
|
|
| 4 |
A1 |
283 |
269 |
0.56 |
|
|
|
| 5 |
A2 |
232 |
220 |
0.00 |
|
|
|
| 6 |
B1 |
143 |
136 |
0.02 |
|
|
|
| 7 |
B2 |
1839 |
1744 |
351.32 |
|
|
|
| 8 |
B2 |
784 |
743 |
17.47 |
|
|
|
| 9 |
B2 |
589 |
558 |
817.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3673.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3481.7 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.