Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3333 |
3164 |
1.17 |
|
|
|
| 2 |
A' |
3246 |
3082 |
0.68 |
|
|
|
| 3 |
A' |
3154 |
2995 |
1.17 |
|
|
|
| 4 |
A' |
1929 |
1831 |
4.81 |
|
|
|
| 5 |
A' |
1437 |
1365 |
11.03 |
|
|
|
| 6 |
A' |
1083 |
1028 |
9.10 |
|
|
|
| 7 |
A' |
735 |
698 |
20.89 |
|
|
|
| 8 |
A" |
1069 |
1015 |
74.37 |
|
|
|
| 9 |
A" |
991 |
941 |
29.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8488.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8059.0 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.