Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3376 |
3001 |
17.25 |
|
|
|
| 2 |
A' |
2581 |
2294 |
6.97 |
|
|
|
| 3 |
A' |
1601 |
1423 |
2.91 |
|
|
|
| 4 |
A' |
1073 |
954 |
7.77 |
|
|
|
| 5 |
A' |
686 |
610 |
132.64 |
|
|
|
| 6 |
A' |
415 |
369 |
9.05 |
|
|
|
| 7 |
A" |
3537 |
3144 |
0.03 |
|
|
|
| 8 |
A" |
1259 |
1119 |
6.41 |
|
|
|
| 9 |
A" |
403 |
358 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7465.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6636.0 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.