Vibrational Frequencies calculated at QCISD/3-21G*
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' |
3198 |
3074 |
3.59 |
|
|
|
2 |
A' |
3115 |
2994 |
6.60 |
|
|
|
3 |
A' |
2396 |
2303 |
94.85 |
|
|
|
4 |
A' |
1537 |
1477 |
0.42 |
|
|
|
5 |
A' |
1088 |
1045 |
33.41 |
|
|
|
6 |
A' |
1008 |
968 |
0.18 |
|
|
|
7 |
A' |
802 |
770 |
0.67 |
|
|
|
8 |
A" |
940 |
904 |
57.95 |
|
|
|
9 |
A" |
867 |
833 |
22.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7474.9 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7184.2 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.