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' |
3234 |
3134 |
2.31 |
|
|
|
| 2 |
A' |
3140 |
3043 |
4.71 |
|
|
|
| 3 |
A' |
2110 |
2045 |
123.38 |
|
|
|
| 4 |
A' |
1519 |
1472 |
0.37 |
|
|
|
| 5 |
A' |
1052 |
1020 |
40.31 |
|
|
|
| 6 |
A' |
915 |
887 |
0.37 |
|
|
|
| 7 |
A' |
776 |
752 |
3.58 |
|
|
|
| 8 |
A" |
924 |
895 |
75.94 |
|
|
|
| 9 |
A" |
833 |
808 |
18.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7251.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7028.1 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.