Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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 |
3715 |
3461 |
28.31 |
|
|
|
| 2 |
A1 |
2680 |
2497 |
109.97 |
|
|
|
| 3 |
A1 |
1705 |
1589 |
93.74 |
|
|
|
| 4 |
A1 |
1402 |
1306 |
78.76 |
|
|
|
| 5 |
A1 |
1194 |
1113 |
1.86 |
|
|
|
| 6 |
A2 |
870 |
810 |
0.00 |
|
|
|
| 7 |
B1 |
1040 |
969 |
30.85 |
|
|
|
| 8 |
B1 |
606 |
564 |
249.27 |
|
|
|
| 9 |
B2 |
3821 |
3560 |
32.12 |
|
|
|
| 10 |
B2 |
2763 |
2574 |
188.82 |
|
|
|
| 11 |
B2 |
1170 |
1090 |
48.88 |
|
|
|
| 12 |
B2 |
763 |
711 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10864.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10121.4 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.