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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4610 |
-1.1107 |
0.0000 |
|
-1.0836 |
0.5214 |
0.0000 |
| C2 |
-0.4452 |
-2.0807 |
0.0000 |
|
-2.1020 |
-0.3301 |
0.0000 |
| Br3 |
0.0000 |
0.7263 |
0.0000 |
|
0.7252 |
-0.0400 |
0.0000 |
| H4 |
1.5270 |
-1.2805 |
0.0000 |
|
-1.1945 |
1.5952 |
0.0000 |
| H5 |
-0.1150 |
-3.1106 |
0.0000 |
|
-3.1123 |
0.0563 |
0.0000 |
| H6 |
-1.5064 |
-1.8798 |
0.0000 |
|
-1.9599 |
-1.4007 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3274 |
1.8939 |
1.0795 |
2.0813 |
2.1124 |
| C2 |
1.3274 |
| 2.8420 |
2.1284 |
1.0816 |
1.0801 |
| Br3 |
1.8939 |
2.8420 |
| 2.5217 |
3.8386 |
3.0101 |
| H4 |
1.0795 |
2.1284 |
2.5217 |
| 2.4588 |
3.0921 |
| H5 |
2.0813 |
1.0816 |
3.8386 |
2.4588 |
| 1.8577 |
| H6 |
2.1124 |
1.0801 |
3.0101 |
3.0921 |
1.8577 |
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Maximum atom distance is 3.8386Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.860 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.172 |
|
C1 |
C2 |
H6 |
122.335 |
|
C2 |
C1 |
H4 |
124.000 |
|
Br3 |
C1 |
H4 |
113.139 |
|
H5 |
C2 |
H6 |
118.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.