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 |
A1 |
1072 |
1033 |
249.90 |
|
|
|
2 |
A1 |
584 |
563 |
20.76 |
|
|
|
3 |
A1 |
407 |
392 |
0.25 |
|
|
|
4 |
A1 |
242 |
234 |
0.01 |
|
|
|
5 |
A2 |
300 |
289 |
0.00 |
|
|
|
6 |
B1 |
836 |
805 |
348.02 |
|
|
|
7 |
B1 |
398 |
383 |
1.24 |
|
|
|
8 |
B2 |
1164 |
1122 |
179.25 |
|
|
|
9 |
B2 |
394 |
380 |
3.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2698.4 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2600.2 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.