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' |
3538 |
3145 |
2.32 |
|
|
|
| 2 |
A' |
3457 |
3073 |
39.81 |
|
|
|
| 3 |
A' |
2167 |
1926 |
27.85 |
|
|
|
| 4 |
A' |
1599 |
1422 |
0.52 |
|
|
|
| 5 |
A' |
1203 |
1069 |
98.66 |
|
|
|
| 6 |
A' |
1144 |
1017 |
20.46 |
|
|
|
| 7 |
A' |
813 |
723 |
40.42 |
|
|
|
| 8 |
A' |
424 |
377 |
15.99 |
|
|
|
| 9 |
A" |
3609 |
3208 |
3.08 |
|
|
|
| 10 |
A" |
1109 |
986 |
0.30 |
|
|
|
| 11 |
A" |
1019 |
906 |
24.54 |
|
|
|
| 12 |
A" |
377 |
335 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10229.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9093.1 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.