Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVTZ
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' |
3217 |
3118 |
|
|
|
|
2 |
A' |
3168 |
3071 |
|
|
|
|
3 |
A' |
2384 |
2310 |
|
|
|
|
4 |
A' |
1455 |
1411 |
|
|
|
|
5 |
A' |
1036 |
1004 |
|
|
|
|
6 |
A' |
978 |
948 |
|
|
|
|
7 |
A' |
738 |
715 |
|
|
|
|
8 |
A" |
907 |
880 |
|
|
|
|
9 |
A" |
847 |
821 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7365.5 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 7139.4 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.