Vibrational Frequencies calculated at QCISD/Def2TZVPP
| 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' |
3485 |
3485 |
0.68 |
|
|
|
| 2 |
A' |
3175 |
3175 |
26.83 |
|
|
|
| 3 |
A' |
3076 |
3076 |
36.87 |
|
|
|
| 4 |
A' |
1712 |
1712 |
14.89 |
|
|
|
| 5 |
A' |
1505 |
1505 |
6.34 |
|
|
|
| 6 |
A' |
1397 |
1397 |
40.27 |
|
|
|
| 7 |
A' |
1085 |
1085 |
35.47 |
|
|
|
| 8 |
A" |
1172 |
1172 |
43.81 |
|
|
|
| 9 |
A" |
1101 |
1101 |
14.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8853.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8853.2 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.