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' |
3395 |
3216 |
0.07 |
|
|
|
2 |
A' |
1352 |
1280 |
44.38 |
|
|
|
3 |
A' |
1005 |
952 |
27.54 |
|
|
|
4 |
A' |
512 |
485 |
3.04 |
|
|
|
5 |
A" |
1486 |
1407 |
15.37 |
|
|
|
6 |
A" |
940 |
890 |
121.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4344.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4115.5 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.