Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3233 |
3062 |
28.78 |
95.82 |
0.17 |
0.29 |
| 2 |
A1 |
2238 |
2120 |
457.58 |
3.44 |
0.66 |
0.80 |
| 3 |
A1 |
1432 |
1356 |
22.58 |
2.93 |
0.45 |
0.62 |
| 4 |
A1 |
1164 |
1102 |
2.65 |
31.60 |
0.28 |
0.43 |
| 5 |
B1 |
590 |
559 |
8.43 |
0.66 |
0.75 |
0.86 |
| 6 |
B1 |
505 |
479 |
157.24 |
2.85 |
0.75 |
0.86 |
| 7 |
B2 |
3341 |
3164 |
9.01 |
54.38 |
0.75 |
0.86 |
| 8 |
B2 |
1019 |
966 |
8.45 |
0.02 |
0.75 |
0.86 |
| 9 |
B2 |
448 |
425 |
1.60 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6985.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6615.5 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.