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' |
3122 |
3025 |
40.34 |
|
|
|
| 2 |
A' |
1791 |
1736 |
148.02 |
|
|
|
| 3 |
A' |
1464 |
1419 |
3.47 |
|
|
|
| 4 |
A' |
1109 |
1075 |
159.29 |
|
|
|
| 5 |
A' |
659 |
639 |
20.99 |
|
|
|
| 6 |
A" |
1054 |
1022 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4599.1 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4457.5 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.