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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 C2H3Br (vinyl bromide)
1A' CS
1910171554
InChI=1S/C2H3Br/c1-2-3/h2H,1H2 INChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N
LSDA/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4540 |
-1.0952 |
0.0000 |
|
-1.1187 |
0.3926 |
0.0000 |
| C2 |
-0.4398 |
-2.0633 |
0.0000 |
|
-2.0357 |
-0.5535 |
0.0000 |
| Br3 |
0.0000 |
0.7192 |
0.0000 |
|
0.7181 |
0.0399 |
0.0000 |
| H4 |
1.5325 |
-1.2549 |
0.0000 |
|
-1.3379 |
1.4606 |
0.0000 |
| H5 |
-0.1054 |
-3.1026 |
0.0000 |
|
-3.0920 |
-0.2772 |
0.0000 |
| H6 |
-1.5123 |
-1.8640 |
0.0000 |
|
-1.7774 |
-1.6132 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3176 |
1.8704 |
1.0903 |
2.0839 |
2.1112 |
| C2 |
1.3176 |
| 2.8170 |
2.1316 |
1.0918 |
1.0908 |
| Br3 |
1.8704 |
2.8170 |
| 2.4992 |
3.8233 |
2.9933 |
| H4 |
1.0903 |
2.1316 |
2.4992 |
| 2.4692 |
3.1051 |
| H5 |
2.0839 |
1.0918 |
3.8233 |
2.4692 |
| 1.8744 |
| H6 |
2.1112 |
1.0908 |
2.9933 |
3.1051 |
1.8744 |
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Maximum atom distance is 3.8233Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.234 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.447 |
|
C1 |
C2 |
H6 |
122.192 |
|
C2 |
C1 |
H4 |
124.293 |
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Br3 |
C1 |
H4 |
112.473 |
|
H5 |
C2 |
H6 |
118.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.