Vibrational Frequencies calculated at CCSD/aug-cc-pV(T+d)Z
| 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 |
2321 |
2321 |
56.08 |
|
|
|
| 2 |
A1 |
1004 |
1004 |
130.41 |
|
|
|
| 3 |
A1 |
879 |
879 |
73.37 |
|
|
|
| 4 |
A1 |
323 |
323 |
18.90 |
|
|
|
| 5 |
A2 |
752 |
752 |
0.00 |
|
|
|
| 6 |
B1 |
2328 |
2328 |
139.76 |
|
|
|
| 7 |
B1 |
727 |
727 |
136.11 |
|
|
|
| 8 |
B2 |
993 |
993 |
309.75 |
|
|
|
| 9 |
B2 |
919 |
919 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5122.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5122.7 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.