Vibrational Frequencies calculated at MP2=FULL/cc-pV(T+d)Z
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' |
1381 |
1309 |
141.83 |
|
|
|
2 |
A' |
822 |
779 |
191.67 |
|
|
|
3 |
A' |
533 |
505 |
23.82 |
|
|
|
4 |
A' |
379 |
359 |
4.30 |
|
|
|
5 |
A" |
758 |
719 |
216.76 |
|
|
|
6 |
A" |
395 |
374 |
4.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2133.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2022.7 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.