Vibrational Frequencies calculated at MP3/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3204 |
2996 |
8.36 |
|
|
|
| 2 |
A1 |
2884 |
2698 |
16.26 |
|
|
|
| 3 |
A1 |
1523 |
1424 |
45.13 |
|
|
|
| 4 |
A1 |
1301 |
1217 |
4.21 |
|
|
|
| 5 |
B1 |
725 |
678 |
87.08 |
|
|
|
| 6 |
B1 |
613 |
573 |
7.66 |
|
|
|
| 7 |
B2 |
3280 |
3068 |
0.58 |
|
|
|
| 8 |
B2 |
933 |
873 |
51.02 |
|
|
|
| 9 |
B2 |
409 |
382 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7436.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6954.2 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.