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 |
A1 |
3056 |
2898 |
0.06 |
|
|
|
2 |
A1 |
1739 |
1649 |
1.17 |
|
|
|
3 |
A1 |
1417 |
1344 |
13.26 |
|
|
|
4 |
B1 |
1036 |
982 |
32.04 |
|
|
|
5 |
B2 |
3105 |
2944 |
8.74 |
|
|
|
6 |
B2 |
971 |
920 |
9.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5661.7 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5367.9 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.