Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3790 |
3674 |
12.42 |
|
|
|
| 2 |
A1 |
1818 |
1762 |
510.81 |
|
|
|
| 3 |
A1 |
1297 |
1257 |
24.87 |
|
|
|
| 4 |
A1 |
968 |
938 |
20.36 |
|
|
|
| 5 |
A1 |
544 |
527 |
5.58 |
|
|
|
| 6 |
A2 |
538 |
521 |
0.00 |
|
|
|
| 7 |
B1 |
791 |
766 |
41.74 |
|
|
|
| 8 |
B1 |
607 |
588 |
208.10 |
|
|
|
| 9 |
B2 |
3788 |
3672 |
195.60 |
|
|
|
| 10 |
B2 |
1455 |
1410 |
119.64 |
|
|
|
| 11 |
B2 |
1168 |
1132 |
453.44 |
|
|
|
| 12 |
B2 |
595 |
577 |
42.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8678.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8411.5 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.