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 |
A1' |
3095 |
3000 |
0.00 |
|
|
|
| 2 |
A2" |
451 |
437 |
87.85 |
|
|
|
| 3 |
E' |
3268 |
3167 |
9.36 |
|
|
|
| 3 |
E' |
3268 |
3167 |
9.36 |
|
|
|
| 4 |
E' |
1475 |
1429 |
1.98 |
|
|
|
| 4 |
E' |
1475 |
1429 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6515.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6314.6 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.