Vibrational Frequencies calculated at QCISD/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' |
3196 |
3098 |
21.55 |
|
|
|
2 |
A' |
1325 |
1285 |
104.37 |
|
|
|
3 |
A' |
1117 |
1082 |
190.88 |
|
|
|
4 |
A' |
693 |
671 |
146.87 |
|
|
|
5 |
A' |
551 |
534 |
19.12 |
|
|
|
6 |
A' |
343 |
333 |
1.84 |
|
|
|
7 |
A" |
1440 |
1395 |
45.16 |
|
|
|
8 |
A" |
1224 |
1186 |
126.98 |
|
|
|
9 |
A" |
314 |
305 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5101.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4944.3 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.