Vibrational Frequencies calculated at CCD/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 |
A' |
3248 |
3158 |
4.44 |
|
|
|
2 |
A' |
3120 |
3034 |
1.99 |
|
|
|
3 |
A' |
1589 |
1545 |
1.85 |
|
|
|
4 |
A' |
1471 |
1430 |
2.96 |
|
|
|
5 |
A' |
1233 |
1199 |
6.40 |
|
|
|
6 |
A' |
621 |
604 |
16.96 |
|
|
|
7 |
A' |
413 |
402 |
0.98 |
|
|
|
8 |
A" |
1090 |
1060 |
28.53 |
|
|
|
9 |
A" |
635 |
617 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6710.1 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 6524.3 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.