Vibrational Frequencies calculated at MP3/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' |
3911 |
3707 |
42.22 |
|
|
|
2 |
A' |
3486 |
3305 |
1.37 |
|
|
|
3 |
A' |
1695 |
1606 |
12.65 |
|
|
|
4 |
A' |
1452 |
1376 |
24.71 |
|
|
|
5 |
A' |
1198 |
1135 |
124.89 |
|
|
|
6 |
A' |
990 |
939 |
8.35 |
|
|
|
7 |
A" |
3566 |
3381 |
0.47 |
|
|
|
8 |
A" |
1365 |
1294 |
0.17 |
|
|
|
9 |
A" |
386 |
366 |
176.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9024.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8554.1 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.