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 |
1172 |
1110 |
269.29 |
|
|
|
2 |
A1 |
511 |
484 |
19.45 |
|
|
|
3 |
A1 |
301 |
285 |
0.15 |
|
|
|
4 |
B1 |
479 |
454 |
1.50 |
|
|
|
5 |
B2 |
838 |
794 |
216.90 |
|
|
|
6 |
B2 |
314 |
298 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1807.0 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 1712.2 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.