Vibrational Frequencies calculated at CCSD/6-31G*
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 |
3112 |
2939 |
42.39 |
|
|
|
2 |
A1 |
1600 |
1511 |
4.78 |
|
|
|
3 |
A1 |
1154 |
1090 |
100.58 |
|
|
|
4 |
A1 |
526 |
496 |
5.71 |
|
|
|
5 |
A2 |
1301 |
1229 |
0.00 |
|
|
|
6 |
B1 |
3183 |
3006 |
60.15 |
|
|
|
7 |
B1 |
1214 |
1147 |
21.36 |
|
|
|
8 |
B2 |
1517 |
1432 |
47.57 |
|
|
|
9 |
B2 |
1173 |
1107 |
199.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7389.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6978.1 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.