Vibrational Frequencies calculated at CCSD/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' |
3235 |
3085 |
|
|
|
|
2 |
A' |
3144 |
2998 |
|
|
|
|
3 |
A' |
2314 |
2207 |
|
|
|
|
4 |
A' |
1500 |
1430 |
|
|
|
|
5 |
A' |
1066 |
1017 |
|
|
|
|
6 |
A' |
1008 |
962 |
|
|
|
|
7 |
A' |
779 |
743 |
|
|
|
|
8 |
A" |
918 |
875 |
|
|
|
|
9 |
A" |
857 |
818 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7410.9 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7066.3 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.