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' |
3203 |
3087 |
13.46 |
|
|
|
2 |
A' |
1329 |
1280 |
80.77 |
|
|
|
3 |
A' |
1057 |
1019 |
179.29 |
|
|
|
4 |
A' |
736 |
710 |
132.60 |
|
|
|
5 |
A' |
527 |
508 |
14.77 |
|
|
|
6 |
A' |
371 |
357 |
0.87 |
|
|
|
7 |
A" |
1363 |
1313 |
26.99 |
|
|
|
8 |
A" |
1122 |
1081 |
160.36 |
|
|
|
9 |
A" |
336 |
324 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5022.2 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4839.4 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.