Vibrational Frequencies calculated at CCSD/6-311G*
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 |
3099 |
2955 |
47.04 |
|
|
|
2 |
A1 |
1577 |
1504 |
2.64 |
|
|
|
3 |
A1 |
1154 |
1100 |
111.93 |
|
|
|
4 |
A1 |
542 |
517 |
6.09 |
|
|
|
5 |
A2 |
1317 |
1256 |
0.00 |
|
|
|
6 |
B1 |
3173 |
3025 |
53.60 |
|
|
|
7 |
B1 |
1213 |
1157 |
25.34 |
|
|
|
8 |
B2 |
1518 |
1447 |
41.08 |
|
|
|
9 |
B2 |
1162 |
1108 |
228.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7377.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7034.5 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.