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 |
2748 |
2560 |
39.08 |
|
|
|
| 2 |
A1 |
2289 |
2132 |
107.35 |
|
|
|
| 3 |
A1 |
1474 |
1373 |
64.33 |
|
|
|
| 4 |
A1 |
1072 |
999 |
0.67 |
|
|
|
| 5 |
A2 |
904 |
842 |
0.00 |
|
|
|
| 6 |
B1 |
2871 |
2674 |
92.39 |
|
|
|
| 7 |
B1 |
1103 |
1028 |
1.51 |
|
|
|
| 8 |
B2 |
2140 |
1993 |
0.59 |
|
|
|
| 9 |
B2 |
763 |
710 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7681.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7156.0 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.