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S1C2
Vibrational Frequencies calculated at MP3/cc-pVTZ
Geometric Data calculated at MP3/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/cc-pVTZ
| | hartrees |
| Energy at 0K | -2611.851966 |
| Energy at 298.15K | |
| HF Energy | -2611.458336 |
| Nuclear repulsion energy | 81.038992 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
3237 |
3058 |
4.49 |
|
|
|
| 2 |
A1 |
1429 |
1350 |
20.08 |
|
|
|
| 3 |
A1 |
732 |
692 |
15.65 |
|
|
|
| 4 |
B1 |
106 |
100 |
65.28 |
|
|
|
| 5 |
B2 |
3390 |
3202 |
1.03 |
|
|
|
| 6 |
B2 |
949 |
896 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4920.9 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4648.8 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.
Geometric Data calculated at MP3/cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-1.479 |
| Br2 |
0.000 |
0.000 |
0.367 |
| H3 |
0.000 |
0.947 |
-1.983 |
| H4 |
0.000 |
-0.947 |
-1.983 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
H4 |
| C1 | | 1.8454 | 1.0727 | 1.0727 |
Br2 | 1.8454 | | 2.5335 | 2.5335 | H3 | 1.0727 | 2.5335 | | 1.8931 | H4 | 1.0727 | 2.5335 | 1.8931 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br2 |
C1 |
H3 |
118.061 |
|
Br2 |
C1 |
H4 |
118.061 |
| H3 |
C1 |
H4 |
123.877 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability