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' |
3057 |
2963 |
150.57 |
|
|
|
2 |
A' |
1765 |
1710 |
512.93 |
|
|
|
3 |
A' |
1357 |
1315 |
60.00 |
|
|
|
4 |
A' |
792 |
767 |
70.01 |
|
|
|
5 |
A' |
601 |
582 |
27.69 |
|
|
|
6 |
A" |
1124 |
1090 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4347.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4213.9 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.