Vibrational Frequencies calculated at MP3=FULL/Def2TZVPP
| 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' |
3672 |
3672 |
31.30 |
|
|
|
| 2 |
A' |
3541 |
3541 |
0.16 |
|
|
|
| 3 |
A' |
2980 |
2980 |
97.14 |
|
|
|
| 4 |
A' |
1723 |
1723 |
27.99 |
|
|
|
| 5 |
A' |
1474 |
1474 |
17.65 |
|
|
|
| 6 |
A' |
1428 |
1428 |
19.04 |
|
|
|
| 7 |
A' |
1090 |
1090 |
17.97 |
|
|
|
| 8 |
A" |
1184 |
1184 |
10.71 |
|
|
|
| 9 |
A" |
818 |
818 |
162.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8954.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8954.5 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.