Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
2954 |
2799 |
0.00 |
|
|
|
2 |
E |
1544 |
1463 |
0.00 |
|
|
|
2 |
E |
1544 |
1463 |
0.00 |
|
|
|
3 |
T2 |
2813 |
2665 |
1317.89 |
|
|
|
3 |
T2 |
2813 |
2665 |
1317.89 |
|
|
|
3 |
T2 |
2813 |
2665 |
1317.89 |
|
|
|
4 |
T2 |
1268 |
1201 |
20.05 |
|
|
|
4 |
T2 |
1268 |
1201 |
20.05 |
|
|
|
4 |
T2 |
1268 |
1201 |
20.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9140.9 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8661.0 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.