Vibrational Frequencies calculated at MP4/3-21G
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' |
3445 |
3341 |
|
|
|
|
2 |
A' |
3259 |
3161 |
|
|
|
|
3 |
A' |
1702 |
1651 |
|
|
|
|
4 |
A' |
1390 |
1348 |
|
|
|
|
5 |
A' |
1139 |
1104 |
|
|
|
|
6 |
A' |
871 |
845 |
|
|
|
|
7 |
A" |
3355 |
3253 |
|
|
|
|
8 |
A" |
1250 |
1212 |
|
|
|
|
9 |
A" |
376 |
365 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8393.5 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8140.1 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.