Vibrational Frequencies calculated at MP3=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' |
1232 |
1159 |
258.45 |
|
|
|
2 |
A' |
643 |
604 |
12.92 |
|
|
|
3 |
A' |
475 |
446 |
1.50 |
|
|
|
4 |
A' |
288 |
271 |
0.07 |
|
|
|
5 |
A" |
950 |
893 |
291.46 |
|
|
|
6 |
A" |
390 |
366 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1988.5 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1869.8 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.