Vibrational Frequencies calculated at MP2=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
527 |
503 |
0.00 |
|
|
|
| 2 |
Ag |
417 |
399 |
0.00 |
|
|
|
| 3 |
B1u |
629 |
600 |
41.53 |
|
|
|
| 4 |
B2u |
20122 |
19213 |
0.00 |
|
|
|
| 5 |
B3g |
662 |
632 |
0.00 |
|
|
|
| 6 |
B3u |
446 |
426 |
9.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11401.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10886.4 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.