Vibrational Frequencies calculated at MP2/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 |
3182 |
3021 |
18.66 |
|
|
|
2 |
A1 |
2869 |
2724 |
19.12 |
|
|
|
3 |
A1 |
1498 |
1422 |
50.03 |
|
|
|
4 |
A1 |
1280 |
1216 |
5.01 |
|
|
|
5 |
B1 |
724 |
687 |
70.53 |
|
|
|
6 |
B1 |
627 |
596 |
10.05 |
|
|
|
7 |
B2 |
3262 |
3097 |
3.48 |
|
|
|
8 |
B2 |
917 |
870 |
43.29 |
|
|
|
9 |
B2 |
374 |
355 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7366.1 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6994.1 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.