Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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' |
3340 |
3147 |
1.94 |
|
|
|
| 2 |
A' |
3274 |
3085 |
3.85 |
|
|
|
| 3 |
A' |
3174 |
2991 |
2.13 |
|
|
|
| 4 |
A' |
1866 |
1758 |
2.40 |
|
|
|
| 5 |
A' |
1466 |
1381 |
7.94 |
|
|
|
| 6 |
A' |
1120 |
1055 |
11.34 |
|
|
|
| 7 |
A' |
769 |
725 |
21.39 |
|
|
|
| 8 |
A" |
1065 |
1003 |
86.93 |
|
|
|
| 9 |
A" |
994 |
937 |
11.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8534.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8041.0 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.