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 |
3078 |
2958 |
20.54 |
|
|
|
2 |
A1 |
1580 |
1518 |
5.09 |
|
|
|
3 |
A1 |
1084 |
1042 |
8.91 |
|
|
|
4 |
B1 |
1035 |
994 |
53.34 |
|
|
|
5 |
B2 |
3156 |
3033 |
11.40 |
|
|
|
6 |
B2 |
1064 |
1023 |
4.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5498.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 5284.3 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.