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' |
3298 |
3125 |
7.73 |
|
|
|
| 2 |
A' |
3254 |
3083 |
4.14 |
|
|
|
| 3 |
A' |
1762 |
1669 |
52.34 |
|
|
|
| 4 |
A' |
1390 |
1317 |
23.49 |
|
|
|
| 5 |
A' |
1288 |
1221 |
34.28 |
|
|
|
| 6 |
A' |
1109 |
1050 |
67.04 |
|
|
|
| 7 |
A' |
832 |
789 |
15.22 |
|
|
|
| 8 |
A' |
672 |
637 |
19.56 |
|
|
|
| 9 |
A' |
199 |
188 |
1.37 |
|
|
|
| 10 |
A" |
914 |
866 |
0.13 |
|
|
|
| 11 |
A" |
781 |
740 |
32.50 |
|
|
|
| 12 |
A" |
462 |
438 |
6.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7981.1 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7561.2 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.