Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
3163 |
3013 |
17.24 |
|
|
|
2 |
A' |
1530 |
1457 |
0.36 |
|
|
|
3 |
A' |
1392 |
1327 |
72.91 |
|
|
|
4 |
A' |
1101 |
1049 |
193.46 |
|
|
|
5 |
A' |
668 |
637 |
64.90 |
|
|
|
6 |
A' |
321 |
305 |
0.61 |
|
|
|
7 |
A" |
3256 |
3102 |
4.81 |
|
|
|
8 |
A" |
1281 |
1221 |
3.41 |
|
|
|
9 |
A" |
968 |
922 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6839.8 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 6516.3 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.