Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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' |
3523 |
3311 |
0.06 |
|
|
|
| 2 |
A' |
3235 |
3041 |
25.17 |
|
|
|
| 3 |
A' |
3126 |
2938 |
29.84 |
|
|
|
| 4 |
A' |
1691 |
1589 |
11.41 |
|
|
|
| 5 |
A' |
1508 |
1418 |
3.23 |
|
|
|
| 6 |
A' |
1377 |
1294 |
40.38 |
|
|
|
| 7 |
A' |
1079 |
1014 |
40.16 |
|
|
|
| 8 |
A" |
1188 |
1117 |
45.80 |
|
|
|
| 9 |
A" |
1099 |
1033 |
10.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8912.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8376.7 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.