Vibrational Frequencies calculated at MP2=FULL/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 |
1851 |
1760 |
278.05 |
|
|
|
| 2 |
A1 |
434 |
412 |
10.29 |
|
|
|
| 3 |
A1 |
187 |
178 |
0.15 |
|
|
|
| 4 |
B1 |
528 |
501 |
2.99 |
|
|
|
| 5 |
B2 |
752 |
715 |
498.03 |
|
|
|
| 6 |
B2 |
351 |
334 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2051.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1949.8 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.