Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
1676 |
1594 |
19.25 |
|
|
|
2 |
A1 |
991 |
942 |
81.67 |
|
|
|
3 |
A1 |
366 |
348 |
0.58 |
|
|
|
4 |
A2 |
575 |
547 |
0.00 |
|
|
|
5 |
B2 |
1019 |
969 |
80.86 |
|
|
|
6 |
B2 |
802 |
762 |
72.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2714.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2581.6 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.