Vibrational Frequencies calculated at MP2=FULL/aug-cc-pV(T+d)Z
| 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 |
3142 |
3142 |
25.46 |
|
|
|
| 2 |
A1 |
1505 |
1505 |
1.93 |
|
|
|
| 3 |
A1 |
1109 |
1109 |
3.27 |
|
|
|
| 4 |
B1 |
1037 |
1037 |
42.97 |
|
|
|
| 5 |
B2 |
3193 |
3193 |
2.44 |
|
|
|
| 6 |
B2 |
999 |
999 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5492.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5492.3 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.