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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4571 |
-1.1070 |
0.0000 |
|
-1.1304 |
0.3959 |
0.0000 |
| C2 |
-0.4429 |
-2.0821 |
0.0000 |
|
-2.0547 |
-0.5561 |
0.0000 |
| Br3 |
0.0000 |
0.7260 |
0.0000 |
|
0.7249 |
0.0397 |
0.0000 |
| H4 |
1.5349 |
-1.2685 |
0.0000 |
|
-1.3505 |
1.4633 |
0.0000 |
| H5 |
-0.1043 |
-3.1199 |
0.0000 |
|
-3.1095 |
-0.2747 |
0.0000 |
| H6 |
-1.5155 |
-1.8878 |
0.0000 |
|
-1.8021 |
-1.6164 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3269 |
1.8892 |
1.0899 |
2.0897 |
2.1215 |
| C2 |
1.3269 |
| 2.8428 |
2.1386 |
1.0917 |
1.0900 |
| Br3 |
1.8892 |
2.8428 |
| 2.5168 |
3.8473 |
3.0214 |
| H4 |
1.0899 |
2.1386 |
2.5168 |
| 2.4728 |
3.1127 |
| H5 |
2.0897 |
1.0917 |
3.8473 |
2.4728 |
| 1.8734 |
| H6 |
2.1215 |
1.0900 |
3.0214 |
3.1127 |
1.8734 |
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Maximum atom distance is 3.8473Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.292 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.222 |
|
C1 |
C2 |
H6 |
122.442 |
|
C2 |
C1 |
H4 |
124.188 |
|
Br3 |
C1 |
H4 |
112.520 |
|
H5 |
C2 |
H6 |
118.336 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.