Vibrational Frequencies calculated at MP2/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 |
3252 |
3119 |
28.91 |
|
|
|
2 |
A1 |
1532 |
1469 |
0.82 |
|
|
|
3 |
A1 |
1345 |
1289 |
1.64 |
|
|
|
4 |
A2 |
1255 |
1204 |
0.00 |
|
|
|
5 |
B2 |
3174 |
3043 |
45.38 |
|
|
|
6 |
B2 |
1531 |
1468 |
45.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6043.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5795.7 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.