Vibrational Frequencies calculated at CCSD/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 |
3127 |
2985 |
25.26 |
|
|
|
| 2 |
A1 |
1543 |
1473 |
4.70 |
|
|
|
| 3 |
A1 |
1085 |
1035 |
5.99 |
|
|
|
| 4 |
B1 |
1029 |
982 |
44.16 |
|
|
|
| 5 |
B2 |
3217 |
3071 |
10.22 |
|
|
|
| 6 |
B2 |
1034 |
987 |
3.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5517.6 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5266.0 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.