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 |
2334 |
2220 |
55.25 |
|
|
|
| 2 |
A1 |
1001 |
952 |
129.40 |
|
|
|
| 3 |
A1 |
884 |
841 |
73.50 |
|
|
|
| 4 |
A1 |
323 |
307 |
19.55 |
|
|
|
| 5 |
A2 |
759 |
722 |
0.00 |
|
|
|
| 6 |
B1 |
2342 |
2227 |
136.64 |
|
|
|
| 7 |
B1 |
723 |
688 |
136.14 |
|
|
|
| 8 |
B2 |
993 |
944 |
307.62 |
|
|
|
| 9 |
B2 |
916 |
871 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5137.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4885.8 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.