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 |
A' |
3423 |
3232 |
6.70 |
|
|
|
2 |
A' |
3196 |
3018 |
35.23 |
|
|
|
3 |
A' |
3092 |
2919 |
37.68 |
|
|
|
4 |
A' |
1729 |
1632 |
14.92 |
|
|
|
5 |
A' |
1522 |
1437 |
4.22 |
|
|
|
6 |
A' |
1415 |
1336 |
41.86 |
|
|
|
7 |
A' |
1096 |
1035 |
36.77 |
|
|
|
8 |
A" |
1180 |
1114 |
52.91 |
|
|
|
9 |
A" |
1091 |
1030 |
12.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8871.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8377.3 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.