Vibrational Frequencies calculated at MP2/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' |
2096 |
1828 |
81.87 |
|
|
|
2 |
A' |
1244 |
1085 |
165.22 |
|
|
|
3 |
A' |
853 |
744 |
82.39 |
|
|
|
4 |
A' |
775 |
676 |
100.11 |
|
|
|
5 |
A' |
560 |
488 |
1.40 |
|
|
|
6 |
A' |
368 |
321 |
2.81 |
|
|
|
7 |
A' |
224 |
196 |
0.14 |
|
|
|
8 |
A" |
530 |
462 |
1.78 |
|
|
|
9 |
A" |
85 |
74 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3367.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2936.0 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.