Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
| 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' |
3720 |
3429 |
34.64 |
|
|
|
| 2 |
A' |
3590 |
3310 |
0.46 |
|
|
|
| 3 |
A' |
3023 |
2787 |
89.45 |
|
|
|
| 4 |
A' |
1747 |
1610 |
31.71 |
|
|
|
| 5 |
A' |
1478 |
1362 |
23.74 |
|
|
|
| 6 |
A' |
1442 |
1329 |
17.92 |
|
|
|
| 7 |
A' |
1103 |
1017 |
18.79 |
|
|
|
| 8 |
A" |
1182 |
1090 |
10.41 |
|
|
|
| 9 |
A" |
816 |
752 |
162.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9050.9 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8343.1 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.