Vibrational Frequencies calculated at MP4=FULL/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' |
3418 |
3299 |
|
|
|
|
2 |
A' |
3169 |
3058 |
|
|
|
|
3 |
A' |
3059 |
2952 |
|
|
|
|
4 |
A' |
1670 |
1612 |
|
|
|
|
5 |
A' |
1474 |
1423 |
|
|
|
|
6 |
A' |
1381 |
1333 |
|
|
|
|
7 |
A' |
1068 |
1031 |
|
|
|
|
8 |
A" |
1164 |
1123 |
|
|
|
|
9 |
A" |
1061 |
1024 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8731.0 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8426.3 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.