Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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' |
3802 |
3602 |
97.34 |
|
|
|
2 |
A' |
1817 |
1721 |
367.19 |
|
|
|
3 |
A' |
1418 |
1343 |
288.65 |
|
|
|
4 |
A' |
1379 |
1306 |
76.26 |
|
|
|
5 |
A' |
972 |
921 |
128.80 |
|
|
|
6 |
A' |
696 |
659 |
0.24 |
|
|
|
7 |
A' |
608 |
576 |
10.37 |
|
|
|
8 |
A" |
813 |
770 |
13.48 |
|
|
|
9 |
A" |
513 |
486 |
116.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6007.8 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5691.8 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.