Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
3074 |
2888 |
35.07 |
|
|
|
2 |
A' |
1759 |
1652 |
253.63 |
|
|
|
3 |
A' |
1381 |
1297 |
8.23 |
|
|
|
4 |
A' |
1066 |
1002 |
98.84 |
|
|
|
5 |
A' |
498 |
467 |
41.76 |
|
|
|
6 |
A" |
1013 |
952 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4395.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4128.3 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.