Vibrational Frequencies calculated at CISD/6-31G
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 |
3301 |
3096 |
23.98 |
|
|
|
2 |
A1 |
1850 |
1735 |
0.92 |
|
|
|
3 |
A1 |
1523 |
1429 |
0.59 |
|
|
|
4 |
B1 |
1085 |
1017 |
221.79 |
|
|
|
5 |
B2 |
3342 |
3134 |
51.32 |
|
|
|
6 |
B2 |
1386 |
1300 |
9.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6243.5 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5855.2 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.