Vibrational Frequencies calculated at QCISD/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' |
3420 |
3257 |
6.83 |
|
|
|
2 |
A' |
3191 |
3039 |
36.30 |
|
|
|
3 |
A' |
3086 |
2939 |
39.08 |
|
|
|
4 |
A' |
1723 |
1641 |
15.91 |
|
|
|
5 |
A' |
1518 |
1446 |
4.46 |
|
|
|
6 |
A' |
1414 |
1346 |
42.35 |
|
|
|
7 |
A' |
1095 |
1043 |
36.83 |
|
|
|
8 |
A" |
1178 |
1121 |
53.05 |
|
|
|
9 |
A" |
1090 |
1038 |
12.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8857.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8434.5 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.