Vibrational Frequencies calculated at MP3/cc-pCVTZ
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 |
3121 |
3121 |
42.73 |
|
|
|
2 |
A1 |
1581 |
1581 |
1.46 |
|
|
|
3 |
A1 |
1176 |
1176 |
104.84 |
|
|
|
4 |
A1 |
551 |
551 |
5.71 |
|
|
|
5 |
A2 |
1319 |
1319 |
0.00 |
|
|
|
6 |
B1 |
3191 |
3191 |
39.27 |
|
|
|
7 |
B1 |
1223 |
1223 |
21.86 |
|
|
|
8 |
B2 |
1511 |
1511 |
24.10 |
|
|
|
9 |
B2 |
1184 |
1184 |
224.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7428.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7428.4 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.