Vibrational Frequencies calculated at MP2/6-31G
| 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' |
3297 |
3155 |
2.03 |
|
|
|
| 2 |
A' |
3237 |
3097 |
10.02 |
|
|
|
| 3 |
A' |
3142 |
3006 |
3.34 |
|
|
|
| 4 |
A' |
1703 |
1629 |
2.69 |
|
|
|
| 5 |
A' |
1486 |
1422 |
5.91 |
|
|
|
| 6 |
A' |
1148 |
1099 |
9.87 |
|
|
|
| 7 |
A' |
799 |
765 |
19.23 |
|
|
|
| 8 |
A" |
1078 |
1031 |
92.05 |
|
|
|
| 9 |
A" |
1001 |
957 |
20.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8445.4 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8080.6 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.