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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/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4527 |
|
0.0000 |
0.0000 |
0.4527 |
| C2 |
0.0000 |
0.0000 |
1.9724 |
|
0.0000 |
0.0000 |
1.9724 |
| Br3 |
0.0000 |
1.8244 |
-0.2055 |
|
0.0000 |
1.8244 |
-0.2055 |
| Br4 |
1.5800 |
-0.9122 |
-0.2055 |
|
1.5800 |
-0.9122 |
-0.2055 |
| Br5 |
-1.5800 |
-0.9122 |
-0.2055 |
|
-1.5800 |
-0.9122 |
-0.2055 |
| H6 |
0.0000 |
-1.0369 |
2.3407 |
|
0.0000 |
-1.0369 |
2.3407 |
| H7 |
0.8980 |
0.5185 |
2.3407 |
|
0.8980 |
0.5185 |
2.3407 |
| H8 |
-0.8980 |
0.5185 |
2.3407 |
|
-0.8980 |
0.5185 |
2.3407 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
Br5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5197 |
1.9395 |
1.9395 |
1.9395 |
2.1540 |
2.1540 |
2.1540 |
| C2 |
1.5197 |
| 2.8410 |
2.8410 |
2.8410 |
1.1004 |
1.1004 |
1.1004 |
| Br3 |
1.9395 |
2.8410 |
| 3.1599 |
3.1599 |
3.8302 |
2.9991 |
2.9991 |
| Br4 |
1.9395 |
2.8410 |
3.1599 |
| 3.1599 |
2.9991 |
2.9991 |
3.8302 |
| Br5 |
1.9395 |
2.8410 |
3.1599 |
3.1599 |
| 2.9991 |
3.8302 |
2.9991 |
| H6 |
2.1540 |
1.1004 |
3.8302 |
2.9991 |
2.9991 |
| 1.7960 |
1.7960 |
| H7 |
2.1540 |
1.1004 |
2.9991 |
2.9991 |
3.8302 |
1.7960 |
| 1.7960 |
| H8 |
2.1540 |
1.1004 |
2.9991 |
3.8302 |
2.9991 |
1.7960 |
1.7960 |
|
Maximum atom distance is 3.8302Å
between atoms Br4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
109.838 |
|
C2 |
C1 |
Br4 |
109.838 |
|
C2 |
C1 |
Br5 |
109.838 |
|
Br3 |
C1 |
Br4 |
109.102 |
|
Br3 |
C1 |
Br5 |
109.102 |
|
Br4 |
C1 |
Br5 |
109.102 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.557 |
|
C1 |
C2 |
H7 |
109.557 |
|
C1 |
C2 |
H8 |
109.557 |
|
H6 |
C2 |
H7 |
109.386 |
|
H6 |
C2 |
H8 |
109.386 |
|
H7 |
C2 |
H8 |
109.386 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.