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 |
2336 |
2218 |
70.39 |
|
|
|
2 |
A1 |
983 |
934 |
121.40 |
|
|
|
3 |
A1 |
539 |
511 |
46.05 |
|
|
|
4 |
A1 |
189 |
180 |
2.99 |
|
|
|
5 |
A2 |
729 |
692 |
0.00 |
|
|
|
6 |
B1 |
2350 |
2231 |
91.35 |
|
|
|
7 |
B1 |
611 |
580 |
39.81 |
|
|
|
8 |
B2 |
899 |
854 |
262.46 |
|
|
|
9 |
B2 |
602 |
572 |
139.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4619.0 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4385.8 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.