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' |
3265 |
3095 |
6.60 |
|
|
|
2 |
A' |
1467 |
1391 |
10.67 |
|
|
|
3 |
A' |
884 |
838 |
34.56 |
|
|
|
4 |
A' |
190 |
180 |
70.97 |
|
|
|
5 |
A" |
3398 |
3222 |
0.54 |
|
|
|
6 |
A" |
1028 |
974 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5115.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 4849.9 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.