Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3162 |
3025 |
|
|
|
|
2 |
A1 |
2823 |
2702 |
|
|
|
|
3 |
A1 |
1495 |
1431 |
|
|
|
|
4 |
A1 |
1286 |
1231 |
|
|
|
|
5 |
B1 |
738 |
706 |
|
|
|
|
6 |
B1 |
582 |
557 |
|
|
|
|
7 |
B2 |
3217 |
3078 |
|
|
|
|
8 |
B2 |
899 |
860 |
|
|
|
|
9 |
B2 |
389 |
373 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7295.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6981.1 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.