Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
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' |
3478 |
3324 |
0.86 |
|
|
|
2 |
A' |
3173 |
3032 |
22.54 |
|
|
|
3 |
A' |
3076 |
2940 |
36.20 |
|
|
|
4 |
A' |
1710 |
1634 |
14.97 |
|
|
|
5 |
A' |
1497 |
1431 |
6.77 |
|
|
|
6 |
A' |
1390 |
1329 |
38.01 |
|
|
|
7 |
A' |
1081 |
1033 |
34.31 |
|
|
|
8 |
A" |
1167 |
1116 |
42.41 |
|
|
|
9 |
A" |
1097 |
1048 |
16.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8834.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8443.5 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.