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' |
3620 |
3488 |
13.37 |
|
|
|
2 |
A' |
3405 |
3281 |
1.59 |
|
|
|
3 |
A' |
1700 |
1638 |
25.54 |
|
|
|
4 |
A' |
1393 |
1343 |
24.78 |
|
|
|
5 |
A' |
1134 |
1093 |
166.48 |
|
|
|
6 |
A' |
795 |
766 |
9.18 |
|
|
|
7 |
A" |
3522 |
3394 |
1.24 |
|
|
|
8 |
A" |
1265 |
1219 |
0.21 |
|
|
|
9 |
A" |
440 |
424 |
270.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8637.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8323.4 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.