Vibrational Frequencies calculated at QCISD/6-311G*
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' |
3229 |
3091 |
2.77 |
|
|
|
2 |
A' |
3138 |
3004 |
7.27 |
|
|
|
3 |
A' |
2312 |
2213 |
115.33 |
|
|
|
4 |
A' |
1499 |
1435 |
1.16 |
|
|
|
5 |
A' |
1065 |
1020 |
37.31 |
|
|
|
6 |
A' |
1002 |
959 |
0.21 |
|
|
|
7 |
A' |
778 |
745 |
0.42 |
|
|
|
8 |
A" |
918 |
879 |
57.42 |
|
|
|
9 |
A" |
855 |
819 |
33.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7397.3 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7082.2 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.