Vibrational Frequencies calculated at CCSD/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 |
1906 |
1806 |
319.70 |
|
|
|
2 |
A1 |
431 |
408 |
7.35 |
|
|
|
3 |
A1 |
184 |
174 |
0.14 |
|
|
|
4 |
B1 |
526 |
498 |
3.97 |
|
|
|
5 |
B2 |
774 |
734 |
452.14 |
|
|
|
6 |
B2 |
357 |
338 |
1.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2089.0 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1978.9 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.