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' |
3655 |
3462 |
22.11 |
|
|
|
| 2 |
A' |
3518 |
3333 |
0.12 |
|
|
|
| 3 |
A' |
2963 |
2807 |
103.67 |
|
|
|
| 4 |
A' |
1712 |
1622 |
18.16 |
|
|
|
| 5 |
A' |
1440 |
1364 |
21.14 |
|
|
|
| 6 |
A' |
1424 |
1349 |
10.03 |
|
|
|
| 7 |
A' |
1078 |
1021 |
19.04 |
|
|
|
| 8 |
A" |
1166 |
1105 |
10.53 |
|
|
|
| 9 |
A" |
792 |
751 |
160.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8873.5 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 8406.8 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.