Vibrational Frequencies calculated at CCSD/cc-pVTZ
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 |
1847 |
1738 |
510.17 |
|
|
|
2 |
A1 |
946 |
890 |
98.65 |
|
|
|
3 |
A1 |
856 |
806 |
21.69 |
|
|
|
4 |
A1 |
551 |
518 |
108.25 |
|
|
|
5 |
B1 |
842 |
792 |
19.63 |
|
|
|
6 |
B1 |
169 |
159 |
46.86 |
|
|
|
7 |
B2 |
1103 |
1038 |
564.75 |
|
|
|
8 |
B2 |
716 |
674 |
0.15 |
|
|
|
9 |
B2 |
524 |
493 |
6.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3776.5 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3554.5 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.