Vibrational Frequencies calculated at QCISD/6-311G**
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' |
3919 |
3739 |
82.44 |
|
|
|
2 |
A' |
3268 |
3118 |
5.50 |
|
|
|
3 |
A' |
3139 |
2995 |
5.21 |
|
|
|
4 |
A' |
1721 |
1642 |
0.42 |
|
|
|
5 |
A' |
1476 |
1408 |
21.46 |
|
|
|
6 |
A' |
1382 |
1319 |
73.44 |
|
|
|
7 |
A' |
1203 |
1148 |
11.19 |
|
|
|
8 |
A' |
963 |
919 |
92.23 |
|
|
|
9 |
A' |
541 |
516 |
5.89 |
|
|
|
10 |
A" |
974 |
929 |
32.70 |
|
|
|
11 |
A" |
801 |
764 |
4.07 |
|
|
|
12 |
A" |
408 |
389 |
138.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9897.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 9443.0 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.