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 |
A' |
3305 |
3150 |
11.29 |
|
|
|
| 2 |
A' |
1835 |
1748 |
74.53 |
|
|
|
| 3 |
A' |
1383 |
1318 |
122.81 |
|
|
|
| 4 |
A' |
1288 |
1227 |
198.04 |
|
|
|
| 5 |
A' |
1188 |
1132 |
138.79 |
|
|
|
| 6 |
A' |
945 |
900 |
54.82 |
|
|
|
| 7 |
A' |
628 |
598 |
3.61 |
|
|
|
| 8 |
A' |
487 |
464 |
2.03 |
|
|
|
| 9 |
A' |
231 |
220 |
3.93 |
|
|
|
| 10 |
A" |
767 |
731 |
33.52 |
|
|
|
| 11 |
A" |
579 |
552 |
0.11 |
|
|
|
| 12 |
A" |
312 |
297 |
3.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6473.7 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6168.8 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.