Vibrational Frequencies calculated at CCSD/cc-pVDZ
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' |
3619 |
3428 |
22.59 |
|
|
|
2 |
A' |
3468 |
3285 |
1.06 |
|
|
|
3 |
A' |
2919 |
2766 |
143.31 |
|
|
|
4 |
A' |
1689 |
1600 |
17.68 |
|
|
|
5 |
A' |
1446 |
1370 |
13.98 |
|
|
|
6 |
A' |
1407 |
1332 |
16.96 |
|
|
|
7 |
A' |
1067 |
1011 |
17.47 |
|
|
|
8 |
A" |
1159 |
1098 |
11.59 |
|
|
|
9 |
A" |
762 |
721 |
158.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8767.7 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8305.6 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.