Vibrational Frequencies calculated at MP2=FULL/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' |
3215 |
3059 |
0.54 |
|
|
|
| 2 |
A' |
1356 |
1290 |
11.17 |
|
|
|
| 3 |
A' |
1103 |
1050 |
174.97 |
|
|
|
| 4 |
A' |
765 |
728 |
34.99 |
|
|
|
| 5 |
A' |
471 |
448 |
0.97 |
|
|
|
| 6 |
A' |
285 |
271 |
0.02 |
|
|
|
| 7 |
A" |
1291 |
1228 |
49.28 |
|
|
|
| 8 |
A" |
845 |
804 |
219.16 |
|
|
|
| 9 |
A" |
378 |
359 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4854.9 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4618.9 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.