Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3145 |
2989 |
29.86 |
|
|
|
| 2 |
A' |
1518 |
1442 |
0.89 |
|
|
|
| 3 |
A' |
1396 |
1327 |
49.87 |
|
|
|
| 4 |
A' |
1126 |
1070 |
167.68 |
|
|
|
| 5 |
A' |
785 |
746 |
86.40 |
|
|
|
| 6 |
A' |
392 |
373 |
1.55 |
|
|
|
| 7 |
A" |
3233 |
3073 |
16.08 |
|
|
|
| 8 |
A" |
1272 |
1209 |
3.66 |
|
|
|
| 9 |
A" |
1023 |
972 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6944.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6600.0 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.