Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3181 |
3063 |
19.91 |
|
|
|
| 2 |
A' |
1462 |
1408 |
4.59 |
|
|
|
| 3 |
A' |
1042 |
1004 |
98.77 |
|
|
|
| 4 |
A' |
687 |
662 |
40.42 |
|
|
|
| 5 |
A" |
3364 |
3239 |
16.18 |
|
|
|
| 6 |
A" |
1124 |
1083 |
6.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5429.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5229.3 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.