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' |
3189 |
3090 |
13.93 |
|
|
|
| 2 |
A' |
3070 |
2976 |
13.25 |
|
|
|
| 3 |
A' |
2228 |
2159 |
4.04 |
|
|
|
| 4 |
A' |
1645 |
1594 |
12.59 |
|
|
|
| 5 |
A' |
1515 |
1469 |
15.43 |
|
|
|
| 6 |
A' |
1245 |
1207 |
2.89 |
|
|
|
| 7 |
A' |
840 |
815 |
2.98 |
|
|
|
| 8 |
A' |
604 |
586 |
2.90 |
|
|
|
| 9 |
A' |
254 |
246 |
6.40 |
|
|
|
| 10 |
A" |
1093 |
1059 |
25.76 |
|
|
|
| 11 |
A" |
781 |
757 |
0.31 |
|
|
|
| 12 |
A" |
379 |
368 |
8.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8422.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8162.6 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.