Vibrational Frequencies calculated at CCSD/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 |
3100 |
2917 |
43.33 |
|
|
|
2 |
A1 |
1573 |
1480 |
1.50 |
|
|
|
3 |
A1 |
1161 |
1093 |
102.61 |
|
|
|
4 |
A1 |
546 |
513 |
5.42 |
|
|
|
5 |
A2 |
1309 |
1232 |
0.00 |
|
|
|
6 |
B1 |
3171 |
2984 |
40.50 |
|
|
|
7 |
B1 |
1216 |
1144 |
21.24 |
|
|
|
8 |
B2 |
1501 |
1412 |
23.79 |
|
|
|
9 |
B2 |
1166 |
1097 |
227.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7370.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6936.7 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.