Vibrational Frequencies calculated at MP2/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' |
3230 |
3062 |
4.94 |
|
|
|
| 2 |
A' |
3121 |
2959 |
18.03 |
|
|
|
| 3 |
A' |
2526 |
2395 |
20.91 |
|
|
|
| 4 |
A' |
1504 |
1426 |
6.84 |
|
|
|
| 5 |
A' |
1360 |
1289 |
13.09 |
|
|
|
| 6 |
A' |
1028 |
974 |
16.85 |
|
|
|
| 7 |
A' |
735 |
697 |
1.05 |
|
|
|
| 8 |
A' |
609 |
578 |
0.04 |
|
|
|
| 9 |
A" |
3237 |
3068 |
4.24 |
|
|
|
| 10 |
A" |
1485 |
1407 |
3.58 |
|
|
|
| 11 |
A" |
941 |
892 |
7.63 |
|
|
|
| 12 |
A" |
211 |
200 |
7.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9994.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9473.3 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.