Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
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 |
2501 |
2365 |
12.70 |
|
|
|
2 |
A1 |
1836 |
1736 |
7.36 |
|
|
|
3 |
A1 |
1032 |
976 |
2.31 |
|
|
|
4 |
A1 |
940 |
889 |
15.63 |
|
|
|
5 |
A2 |
1238 |
1170 |
0.00 |
|
|
|
6 |
B1 |
2516 |
2379 |
37.79 |
|
|
|
7 |
B1 |
874 |
826 |
14.87 |
|
|
|
8 |
B2 |
1522 |
1439 |
314.60 |
|
|
|
9 |
B2 |
1154 |
1091 |
126.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6806.4 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 6435.4 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.