Vibrational Frequencies calculated at QCISD/6-31+G**
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' |
3231 |
3055 |
19.99 |
|
|
|
2 |
A' |
1169 |
1106 |
97.14 |
|
|
|
3 |
A' |
1062 |
1004 |
8.47 |
|
|
|
4 |
A' |
536 |
507 |
5.74 |
|
|
|
5 |
A" |
1365 |
1290 |
66.88 |
|
|
|
6 |
A" |
1197 |
1132 |
254.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4280.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4046.5 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.