Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
| 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 |
3154 |
3039 |
6.48 |
|
|
|
| 2 |
A1 |
2813 |
2710 |
18.93 |
|
|
|
| 3 |
A1 |
1486 |
1431 |
43.43 |
|
|
|
| 4 |
A1 |
1280 |
1233 |
2.92 |
|
|
|
| 5 |
B1 |
733 |
706 |
73.67 |
|
|
|
| 6 |
B1 |
600 |
578 |
1.42 |
|
|
|
| 7 |
B2 |
3234 |
3116 |
0.10 |
|
|
|
| 8 |
B2 |
918 |
884 |
33.42 |
|
|
|
| 9 |
B2 |
437 |
421 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7327.3 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 7059.1 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.