Vibrational Frequencies calculated at MP2/aug-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' |
3808 |
3652 |
90.34 |
|
|
|
| 2 |
A' |
3302 |
3167 |
1.78 |
|
|
|
| 3 |
A' |
3153 |
3024 |
3.57 |
|
|
|
| 4 |
A' |
1656 |
1588 |
5.86 |
|
|
|
| 5 |
A' |
1444 |
1385 |
11.67 |
|
|
|
| 6 |
A' |
1337 |
1282 |
73.77 |
|
|
|
| 7 |
A' |
1165 |
1117 |
8.16 |
|
|
|
| 8 |
A' |
899 |
862 |
107.28 |
|
|
|
| 9 |
A' |
527 |
505 |
6.20 |
|
|
|
| 10 |
A" |
960 |
921 |
36.51 |
|
|
|
| 11 |
A" |
792 |
759 |
6.45 |
|
|
|
| 12 |
A" |
417 |
400 |
125.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9730.0 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 9331.0 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.