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 |
A1 |
3175 |
3010 |
10.25 |
|
|
|
2 |
A1 |
1478 |
1401 |
0.13 |
|
|
|
3 |
A1 |
735 |
697 |
13.61 |
|
|
|
4 |
A1 |
291 |
276 |
0.60 |
|
|
|
5 |
A2 |
1194 |
1131 |
0.00 |
|
|
|
6 |
B1 |
3256 |
3086 |
0.68 |
|
|
|
7 |
B1 |
912 |
865 |
1.00 |
|
|
|
8 |
B2 |
1312 |
1244 |
45.87 |
|
|
|
9 |
B2 |
802 |
761 |
115.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6577.8 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6235.1 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.