Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
1909 |
1697 |
77.64 |
1.24 |
0.43 |
0.60 |
| 2 |
A1 |
985 |
876 |
14.66 |
3.42 |
0.09 |
0.17 |
| 3 |
A1 |
507 |
451 |
5.70 |
1.68 |
0.74 |
0.85 |
| 4 |
B1 |
630 |
560 |
14.15 |
0.13 |
0.75 |
0.86 |
| 5 |
B2 |
1429 |
1270 |
170.18 |
0.09 |
0.75 |
0.86 |
| 6 |
B2 |
548 |
488 |
10.71 |
1.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3003.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2670.0 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.