Vibrational Frequencies calculated at CCSD=FULL/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 |
A' |
3203 |
3037 |
2.60 |
|
|
|
| 2 |
A' |
3144 |
2981 |
8.09 |
|
|
|
| 3 |
A' |
2006 |
1902 |
272.19 |
|
|
|
| 4 |
A' |
1546 |
1465 |
1.65 |
|
|
|
| 5 |
A' |
1241 |
1177 |
14.37 |
|
|
|
| 6 |
A' |
926 |
878 |
432.07 |
|
|
|
| 7 |
A' |
792 |
751 |
74.33 |
|
|
|
| 8 |
A' |
493 |
467 |
36.06 |
|
|
|
| 9 |
A" |
3298 |
3127 |
1.32 |
|
|
|
| 10 |
A" |
1178 |
1117 |
7.98 |
|
|
|
| 11 |
A" |
983 |
932 |
10.62 |
|
|
|
| 12 |
A" |
344 |
326 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9576.5 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 9079.5 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.