Vibrational Frequencies calculated at QCISD(T)/cc-pVDZ
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' |
2564 |
2444 |
|
|
|
|
2 |
A2" |
1157 |
1103 |
|
|
|
|
3 |
E' |
2699 |
2572 |
|
|
|
|
3 |
E' |
2698 |
2572 |
|
|
|
|
4 |
E' |
1212 |
1155 |
|
|
|
|
4 |
E' |
1212 |
1155 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5771.3 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5500.6 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.