Vibrational Frequencies calculated at MP2/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' |
3801 |
3621 |
163.92 |
|
|
|
2 |
A' |
2247 |
2141 |
65.48 |
|
|
|
3 |
A' |
1268 |
1207 |
94.16 |
|
|
|
4 |
A' |
1070 |
1020 |
57.52 |
|
|
|
5 |
A' |
423 |
403 |
13.78 |
|
|
|
6 |
A" |
465 |
443 |
2.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4637.3 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4417.0 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.