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 |
871 |
840 |
91.80 |
|
|
|
2 |
A1 |
644 |
620 |
32.58 |
|
|
|
3 |
A1 |
346 |
333 |
25.52 |
|
|
|
4 |
A1 |
237 |
229 |
0.09 |
|
|
|
5 |
A2 |
232 |
223 |
0.00 |
|
|
|
6 |
B1 |
739 |
712 |
107.05 |
|
|
|
7 |
B1 |
310 |
298 |
25.84 |
|
|
|
8 |
B2 |
960 |
925 |
49.50 |
|
|
|
9 |
B2 |
345 |
332 |
30.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2341.3 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2256.0 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.