Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
3312 |
3146 |
1.29 |
|
|
|
| 2 |
A' |
3240 |
3077 |
0.54 |
|
|
|
| 3 |
A' |
3136 |
2978 |
0.71 |
|
|
|
| 4 |
A' |
1929 |
1832 |
5.29 |
|
|
|
| 5 |
A' |
1423 |
1352 |
11.03 |
|
|
|
| 6 |
A' |
1083 |
1029 |
8.53 |
|
|
|
| 7 |
A' |
729 |
693 |
18.62 |
|
|
|
| 8 |
A" |
1059 |
1006 |
73.96 |
|
|
|
| 9 |
A" |
986 |
937 |
30.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8449.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8024.2 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.