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' |
3160 |
3063 |
3.17 |
|
|
|
2 |
A' |
1492 |
1446 |
0.53 |
|
|
|
3 |
A' |
1261 |
1223 |
52.60 |
|
|
|
4 |
A' |
649 |
629 |
84.97 |
|
|
|
5 |
A' |
570 |
552 |
8.01 |
|
|
|
6 |
A' |
207 |
201 |
0.58 |
|
|
|
7 |
A" |
3250 |
3150 |
0.02 |
|
|
|
8 |
A" |
1144 |
1108 |
0.03 |
|
|
|
9 |
A" |
829 |
804 |
4.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6281.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6087.7 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.