Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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 |
3185 |
3030 |
17.90 |
|
|
|
2 |
A1 |
2880 |
2740 |
18.93 |
|
|
|
3 |
A1 |
1507 |
1434 |
55.67 |
|
|
|
4 |
A1 |
1279 |
1217 |
5.12 |
|
|
|
5 |
B1 |
726 |
691 |
60.87 |
|
|
|
6 |
B1 |
646 |
614 |
16.14 |
|
|
|
7 |
B2 |
3242 |
3084 |
3.13 |
|
|
|
8 |
B2 |
917 |
873 |
40.16 |
|
|
|
9 |
B2 |
367 |
350 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7374.7 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 7016.3 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.