Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ
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 |
3701 |
3609 |
|
|
|
|
2 |
A |
3474 |
3387 |
|
|
|
|
3 |
A |
1583 |
1543 |
|
|
|
|
4 |
A |
1469 |
1433 |
|
|
|
|
5 |
A |
1214 |
1184 |
|
|
|
|
6 |
A |
1074 |
1047 |
|
|
|
|
7 |
A |
693 |
676 |
|
|
|
|
8 |
A |
609 |
594 |
|
|
|
|
9 |
A |
136 |
132 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6975.6 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 6802.6 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.