Vibrational Frequencies calculated at QCISD(T)/3-21G
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' |
3205 |
3056 |
|
|
|
|
2 |
A' |
1625 |
1550 |
|
|
|
|
3 |
A' |
1132 |
1080 |
|
|
|
|
4 |
A' |
566 |
540 |
|
|
|
|
5 |
A" |
3323 |
3169 |
|
|
|
|
6 |
A" |
1133 |
1080 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5491.8 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5237.5 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.