Vibrational Frequencies calculated at CCSD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3796 |
3545 |
101.96 |
|
|
|
2 |
A' |
1788 |
1670 |
454.43 |
|
|
|
3 |
A' |
1393 |
1300 |
308.88 |
|
|
|
4 |
A' |
1365 |
1274 |
74.38 |
|
|
|
5 |
A' |
942 |
879 |
152.02 |
|
|
|
6 |
A' |
674 |
630 |
0.59 |
|
|
|
7 |
A' |
592 |
552 |
10.49 |
|
|
|
8 |
A" |
769 |
718 |
8.87 |
|
|
|
9 |
A" |
454 |
424 |
143.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5885.8 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 5496.1 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.