Vibrational Frequencies calculated at QCISD/TZVP
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' |
2734 |
2612 |
0.16 |
|
|
|
2 |
A' |
2283 |
2181 |
4.57 |
|
|
|
3 |
A' |
998 |
953 |
12.99 |
|
|
|
4 |
A' |
685 |
654 |
0.75 |
|
|
|
5 |
A' |
322 |
308 |
4.10 |
|
|
|
6 |
A" |
370 |
353 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3695.5 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3530.3 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.