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 |
3153 |
3056 |
4.79 |
|
|
|
2 |
A1 |
1496 |
1450 |
0.01 |
|
|
|
3 |
A1 |
535 |
518 |
3.89 |
|
|
|
4 |
A1 |
163 |
158 |
0.07 |
|
|
|
5 |
A2 |
1140 |
1105 |
0.00 |
|
|
|
6 |
B1 |
3234 |
3135 |
0.37 |
|
|
|
7 |
B1 |
804 |
779 |
7.41 |
|
|
|
8 |
B2 |
1248 |
1209 |
62.51 |
|
|
|
9 |
B2 |
641 |
621 |
61.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6205.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6014.7 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.