Vibrational Frequencies calculated at MP2=FULL/cc-pV(D+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2760 |
2760 |
0.45 |
|
|
|
| 2 |
A |
901 |
901 |
0.09 |
|
|
|
| 3 |
A |
504 |
504 |
0.58 |
|
|
|
| 4 |
A |
318 |
318 |
25.01 |
|
|
|
| 5 |
A |
212 |
212 |
0.00 |
|
|
|
| 6 |
B |
2760 |
2760 |
2.86 |
|
|
|
| 7 |
B |
890 |
890 |
7.46 |
|
|
|
| 8 |
B |
499 |
499 |
21.95 |
|
|
|
| 9 |
B |
347 |
347 |
19.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4595.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.5 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.