Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
2718 |
2589 |
33.72 |
|
|
|
| 2 |
A1 |
2241 |
2135 |
99.52 |
|
|
|
| 3 |
A1 |
1453 |
1384 |
59.29 |
|
|
|
| 4 |
A1 |
1053 |
1003 |
0.62 |
|
|
|
| 5 |
A2 |
885 |
843 |
0.00 |
|
|
|
| 6 |
B1 |
2843 |
2709 |
80.80 |
|
|
|
| 7 |
B1 |
1094 |
1042 |
1.45 |
|
|
|
| 8 |
B2 |
2117 |
2017 |
0.07 |
|
|
|
| 9 |
B2 |
757 |
721 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7580.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 7221.8 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.