Vibrational Frequencies calculated at QCISD/6-31G*
| 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' |
3305 |
3147 |
3.90 |
|
|
|
| 2 |
A' |
3192 |
3040 |
2.38 |
|
|
|
| 3 |
A' |
3021 |
2877 |
83.25 |
|
|
|
| 4 |
A' |
1588 |
1512 |
21.63 |
|
|
|
| 5 |
A' |
1506 |
1434 |
11.17 |
|
|
|
| 6 |
A' |
1431 |
1362 |
6.29 |
|
|
|
| 7 |
A' |
1178 |
1122 |
27.30 |
|
|
|
| 8 |
A' |
992 |
945 |
2.45 |
|
|
|
| 9 |
A' |
508 |
484 |
13.06 |
|
|
|
| 10 |
A" |
971 |
925 |
0.26 |
|
|
|
| 11 |
A" |
711 |
677 |
45.94 |
|
|
|
| 12 |
A" |
444 |
423 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9422.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8973.3 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.