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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CBr3 (1,1,1-tribromoethane)
1A1 C3V
1910171554
InChI=1S/C2H3Br3/c1-2(3,4)5/h1H3 INChIKey=ZDUOUNIIAGIPSD-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4565 |
|
0.0000 |
-0.0000 |
0.4565 |
| C2 |
0.0000 |
0.0000 |
1.9746 |
|
0.0000 |
-0.0000 |
1.9746 |
| Br3 |
0.0000 |
1.8564 |
-0.2058 |
|
0.0000 |
1.8564 |
-0.2058 |
| Br4 |
1.6077 |
-0.9282 |
-0.2058 |
|
1.6077 |
-0.9282 |
-0.2058 |
| Br5 |
-1.6077 |
-0.9282 |
-0.2058 |
|
-1.6077 |
-0.9282 |
-0.2058 |
| H6 |
0.0000 |
-1.0336 |
2.3411 |
|
0.0000 |
-1.0336 |
2.3410 |
| H7 |
0.8951 |
0.5168 |
2.3411 |
|
0.8951 |
0.5168 |
2.3411 |
| H8 |
-0.8951 |
0.5168 |
2.3411 |
|
-0.8951 |
0.5168 |
2.3411 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
Br5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5181 |
1.9710 |
1.9710 |
1.9710 |
2.1493 |
2.1493 |
2.1493 |
| C2 |
1.5181 |
| 2.8637 |
2.8637 |
2.8637 |
1.0966 |
1.0966 |
1.0966 |
| Br3 |
1.9710 |
2.8637 |
| 3.2154 |
3.2154 |
3.8521 |
3.0137 |
3.0137 |
| Br4 |
1.9710 |
2.8637 |
3.2154 |
| 3.2154 |
3.0137 |
3.0137 |
3.8521 |
| Br5 |
1.9710 |
2.8637 |
3.2154 |
3.2154 |
| 3.0137 |
3.8521 |
3.0137 |
| H6 |
2.1493 |
1.0966 |
3.8521 |
3.0137 |
3.0137 |
| 1.7902 |
1.7902 |
| H7 |
2.1493 |
1.0966 |
3.0137 |
3.0137 |
3.8521 |
1.7902 |
| 1.7902 |
| H8 |
2.1493 |
1.0966 |
3.0137 |
3.8521 |
3.0137 |
1.7902 |
1.7902 |
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Maximum atom distance is 3.8521Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
109.636 |
|
C2 |
C1 |
Br4 |
109.636 |
|
C2 |
C1 |
Br5 |
109.636 |
|
Br3 |
C1 |
Br4 |
109.306 |
|
Br3 |
C1 |
Br5 |
109.306 |
|
Br4 |
C1 |
Br5 |
109.306 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.520 |
|
C1 |
C2 |
H7 |
109.520 |
|
C1 |
C2 |
H8 |
109.520 |
|
H6 |
C2 |
H7 |
109.422 |
|
H6 |
C2 |
H8 |
109.422 |
|
H7 |
C2 |
H8 |
109.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.