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' |
3288 |
3117 |
1.20 |
|
|
|
2 |
A' |
3184 |
3018 |
3.06 |
|
|
|
3 |
A' |
2446 |
2318 |
102.61 |
|
|
|
4 |
A' |
1480 |
1403 |
1.58 |
|
|
|
5 |
A' |
1051 |
996 |
29.95 |
|
|
|
6 |
A' |
994 |
943 |
4.64 |
|
|
|
7 |
A' |
759 |
720 |
0.40 |
|
|
|
8 |
A" |
918 |
870 |
31.90 |
|
|
|
9 |
A" |
857 |
813 |
52.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7488.5 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7098.4 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.