All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -7787.801617 |
Energy at 298.15K | |
HF Energy | -7787.138804 |
Nuclear repulsion energy | 975.332706 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.456 |
C2 |
0.000 |
0.000 |
1.974 |
Br3 |
0.000 |
1.847 |
-0.206 |
Br4 |
1.600 |
-0.924 |
-0.206 |
Br5 |
-1.600 |
-0.924 |
-0.206 |
H6 |
0.000 |
-1.026 |
2.334 |
H7 |
0.888 |
0.513 |
2.334 |
H8 |
-0.888 |
0.513 |
2.334 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
Br5 |
H6 |
H7 |
H8 |
C1 | | 1.5179 | 1.9624 | 1.9624 | 1.9624 | 2.1396 | 2.1396 | 2.1396 |
C2 | 1.5179 | | 2.8574 | 2.8574 | 2.8574 | 1.0868 | 1.0868 | 1.0868 | Br3 | 1.9624 | 2.8574 | | 3.1997 | 3.1997 | 3.8346 | 3.0034 | 3.0034 | Br4 | 1.9624 | 2.8574 | 3.1997 | | 3.1997 | 3.0034 | 3.0034 | 3.8346 | Br5 | 1.9624 | 2.8574 | 3.1997 | 3.1997 | | 3.0034 | 3.8346 | 3.0034 | H6 | 2.1396 | 1.0868 | 3.8346 | 3.0034 | 3.0034 | | 1.7763 | 1.7763 | H7 | 2.1396 | 1.0868 | 3.0034 | 3.0034 | 3.8346 | 1.7763 | | 1.7763 | H8 | 2.1396 | 1.0868 | 3.0034 | 3.8346 | 3.0034 | 1.7763 | 1.7763 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.334 |
|
C1 |
C2 |
H7 |
109.334 |
C1 |
C2 |
H8 |
109.334 |
|
C2 |
C1 |
Br3 |
109.717 |
C2 |
C1 |
Br4 |
109.717 |
|
C2 |
C1 |
Br5 |
109.717 |
Br3 |
C1 |
Br4 |
109.224 |
|
Br3 |
C1 |
Br5 |
109.224 |
Br4 |
C1 |
Br5 |
109.224 |
|
H6 |
C2 |
H7 |
109.608 |
H6 |
C2 |
H8 |
109.608 |
|
H7 |
C2 |
H8 |
109.608 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability