Vibrational Frequencies calculated at MP2=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3342 |
3191 |
0.88 |
|
|
|
| 2 |
A' |
3236 |
3090 |
5.41 |
|
|
|
| 3 |
A' |
1728 |
1650 |
104.17 |
|
|
|
| 4 |
A' |
1515 |
1447 |
1.97 |
|
|
|
| 5 |
A' |
1226 |
1171 |
168.18 |
|
|
|
| 6 |
A' |
994 |
949 |
28.19 |
|
|
|
| 7 |
A' |
610 |
582 |
52.41 |
|
|
|
| 8 |
A' |
403 |
385 |
0.25 |
|
|
|
| 9 |
A' |
345 |
329 |
1.00 |
|
|
|
| 10 |
A" |
948 |
905 |
89.62 |
|
|
|
| 11 |
A" |
751 |
717 |
0.90 |
|
|
|
| 12 |
A" |
517 |
494 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7807.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7454.8 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.