Vibrational Frequencies calculated at MP4=FULL/6-31G*
| 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 |
3221 |
3097 |
|
|
|
|
| 2 |
A1 |
2178 |
2094 |
|
|
|
|
| 3 |
A1 |
1437 |
1382 |
|
|
|
|
| 4 |
A1 |
1144 |
1100 |
|
|
|
|
| 5 |
B1 |
577 |
555 |
|
|
|
|
| 6 |
B1 |
499 |
480 |
|
|
|
|
| 7 |
B2 |
3320 |
3192 |
|
|
|
|
| 8 |
B2 |
1011 |
972 |
|
|
|
|
| 9 |
B2 |
433 |
417 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6909.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6644.4 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.