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 |
A1 |
1906 |
1814 |
425.77 |
|
|
|
| 2 |
A1 |
1121 |
1066 |
135.89 |
|
|
|
| 3 |
A1 |
871 |
828 |
170.56 |
|
|
|
| 4 |
A1 |
739 |
703 |
84.11 |
|
|
|
| 5 |
B1 |
796 |
757 |
27.16 |
|
|
|
| 6 |
B1 |
302 |
287 |
79.85 |
|
|
|
| 7 |
B2 |
1209 |
1150 |
425.36 |
|
|
|
| 8 |
B2 |
746 |
710 |
85.67 |
|
|
|
| 9 |
B2 |
579 |
551 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4133.9 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 3933.0 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.