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' |
3865 |
3436 |
10.29 |
|
|
|
| 2 |
A' |
2171 |
1930 |
0.63 |
|
|
|
| 3 |
A' |
1465 |
1302 |
39.22 |
|
|
|
| 4 |
A' |
986 |
876 |
19.42 |
|
|
|
| 5 |
A' |
395 |
351 |
11.26 |
|
|
|
| 6 |
A" |
389 |
346 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4635.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4120.2 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.