Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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' |
3179 |
3020 |
16.53 |
|
|
|
| 2 |
A' |
1550 |
1472 |
1.82 |
|
|
|
| 3 |
A' |
1405 |
1335 |
46.58 |
|
|
|
| 4 |
A' |
1028 |
977 |
116.56 |
|
|
|
| 5 |
A' |
687 |
653 |
85.40 |
|
|
|
| 6 |
A' |
348 |
331 |
2.44 |
|
|
|
| 7 |
A" |
3283 |
3119 |
9.19 |
|
|
|
| 8 |
A" |
1238 |
1176 |
2.18 |
|
|
|
| 9 |
A" |
1004 |
954 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6860.5 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6518.2 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.