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 |
3013 |
2920 |
21.35 |
|
|
|
| 2 |
A1 |
1308 |
1268 |
0.19 |
|
|
|
| 3 |
A1 |
580 |
562 |
10.29 |
|
|
|
| 4 |
E |
3081 |
2986 |
17.40 |
|
|
|
| 4 |
E |
3081 |
2986 |
17.40 |
|
|
|
| 5 |
E |
1502 |
1456 |
7.69 |
|
|
|
| 5 |
E |
1502 |
1456 |
7.69 |
|
|
|
| 6 |
E |
629 |
610 |
1.62 |
|
|
|
| 6 |
E |
629 |
610 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7662.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7426.8 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.