Vibrational Frequencies calculated at MP3/TZVP
| 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' |
3554 |
3323 |
16.14 |
|
|
|
| 2 |
A' |
3242 |
3032 |
6.69 |
|
|
|
| 3 |
A' |
2150 |
2011 |
358.87 |
|
|
|
| 4 |
A' |
1484 |
1388 |
2.32 |
|
|
|
| 5 |
A' |
1180 |
1103 |
23.26 |
|
|
|
| 6 |
A' |
1045 |
978 |
189.21 |
|
|
|
| 7 |
A' |
693 |
648 |
97.35 |
|
|
|
| 8 |
A' |
439 |
410 |
19.02 |
|
|
|
| 9 |
A" |
3338 |
3122 |
0.30 |
|
|
|
| 10 |
A" |
1021 |
955 |
0.04 |
|
|
|
| 11 |
A" |
941 |
880 |
56.73 |
|
|
|
| 12 |
A" |
411 |
384 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9748.6 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9116.9 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.