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 |
A' |
1674 |
1570 |
305.86 |
|
|
|
2 |
A' |
1281 |
1201 |
269.22 |
|
|
|
3 |
A' |
833 |
781 |
116.86 |
|
|
|
4 |
A' |
802 |
752 |
132.35 |
|
|
|
5 |
A' |
613 |
575 |
54.91 |
|
|
|
6 |
A' |
447 |
419 |
2.43 |
|
|
|
7 |
A' |
247 |
232 |
0.06 |
|
|
|
8 |
A" |
709 |
665 |
17.59 |
|
|
|
9 |
A" |
101 |
94 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3353.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3145.0 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.