Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3395 |
3018 |
3.63 |
|
|
|
| 2 |
A' |
1680 |
1493 |
11.91 |
|
|
|
| 3 |
A' |
1341 |
1192 |
19.06 |
|
|
|
| 4 |
A' |
849 |
755 |
6.88 |
|
|
|
| 5 |
A" |
3567 |
3171 |
8.78 |
|
|
|
| 6 |
A" |
1238 |
1101 |
15.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6034.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5364.3 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.