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' |
3198 |
3082 |
3.59 |
|
|
|
| 2 |
A' |
3115 |
3002 |
6.60 |
|
|
|
| 3 |
A' |
2396 |
2309 |
94.85 |
|
|
|
| 4 |
A' |
1537 |
1481 |
0.42 |
|
|
|
| 5 |
A' |
1088 |
1048 |
33.41 |
|
|
|
| 6 |
A' |
1008 |
971 |
0.18 |
|
|
|
| 7 |
A' |
802 |
772 |
0.67 |
|
|
|
| 8 |
A" |
940 |
906 |
57.95 |
|
|
|
| 9 |
A" |
867 |
835 |
22.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7474.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 7202.9 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.