Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
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 |
2276 |
2276 |
62.86 |
|
|
|
2 |
A1 |
1627 |
1627 |
33.75 |
|
|
|
3 |
A1 |
956 |
956 |
66.21 |
|
|
|
4 |
A1 |
688 |
688 |
45.78 |
|
|
|
5 |
A2 |
852 |
852 |
0.00 |
|
|
|
6 |
B1 |
1648 |
1648 |
70.72 |
|
|
|
7 |
B1 |
871 |
871 |
127.51 |
|
|
|
8 |
B2 |
2281 |
2281 |
122.82 |
|
|
|
9 |
B2 |
751 |
751 |
96.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5975.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5975.2 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.