Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3373 |
3185 |
1.91 |
|
|
|
| 2 |
A' |
3253 |
3072 |
7.47 |
|
|
|
| 3 |
A' |
1729 |
1633 |
126.95 |
|
|
|
| 4 |
A' |
1420 |
1341 |
4.56 |
|
|
|
| 5 |
A' |
1233 |
1165 |
181.47 |
|
|
|
| 6 |
A' |
979 |
925 |
24.34 |
|
|
|
| 7 |
A' |
715 |
675 |
41.13 |
|
|
|
| 8 |
A' |
438 |
414 |
1.67 |
|
|
|
| 9 |
A' |
373 |
352 |
0.14 |
|
|
|
| 10 |
A" |
852 |
804 |
57.35 |
|
|
|
| 11 |
A" |
742 |
700 |
0.22 |
|
|
|
| 12 |
A" |
549 |
519 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7827.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7393.0 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.