Vibrational Frequencies calculated at CCSD/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' |
3128 |
2944 |
22.78 |
|
|
|
2 |
A' |
1536 |
1446 |
0.13 |
|
|
|
3 |
A' |
1406 |
1323 |
39.41 |
|
|
|
4 |
A' |
1139 |
1072 |
164.26 |
|
|
|
5 |
A' |
783 |
737 |
82.68 |
|
|
|
6 |
A' |
393 |
370 |
1.46 |
|
|
|
7 |
A" |
3203 |
3015 |
9.19 |
|
|
|
8 |
A" |
1287 |
1212 |
2.94 |
|
|
|
9 |
A" |
1028 |
968 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6951.2 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6542.5 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.