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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 C2H5Br (Ethyl bromide)
1A' CS
1910171554
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 INChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N
TPSSh/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5753 |
-2.0430 |
0.0000 |
|
-1.9967 |
-0.7195 |
0.0000 |
C2 |
0.5997 |
-1.0837 |
0.0000 |
|
-1.1237 |
0.5208 |
0.0000 |
Br3 |
0.0000 |
0.8002 |
0.0000 |
|
0.7981 |
0.0571 |
0.0000 |
H4 |
1.2257 |
-1.1784 |
0.8964 |
|
-1.2628 |
1.1385 |
0.8964 |
H5 |
1.2257 |
-1.1784 |
-0.8964 |
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-1.2628 |
1.1385 |
-0.8964 |
H6 |
-0.1927 |
-3.0790 |
0.0000 |
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-3.0574 |
-0.4118 |
0.0000 |
H7 |
-1.2026 |
-1.9053 |
0.8932 |
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-1.8146 |
-1.3355 |
0.8932 |
H8 |
-1.2026 |
-1.9053 |
-0.8932 |
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-1.8146 |
-1.3355 |
-0.8932 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5168 |
2.9008 |
2.1896 |
2.1896 |
1.1044 |
1.1002 |
1.1002 |
C2 |
1.5168 |
| 1.9770 |
1.0975 |
1.0975 |
2.1469 |
2.1728 |
2.1728 |
Br3 |
2.9008 |
1.9770 |
| 2.4941 |
2.4941 |
3.8839 |
3.0925 |
3.0925 |
H4 |
2.1896 |
1.0975 |
2.4941 |
| 1.7929 |
2.5352 |
2.5348 |
3.1029 |
H5 |
2.1896 |
1.0975 |
2.4941 |
1.7929 |
| 2.5352 |
3.1029 |
2.5348 |
H6 |
1.1044 |
2.1469 |
3.8839 |
2.5352 |
2.5352 |
| 1.7876 |
1.7876 |
H7 |
1.1002 |
2.1728 |
3.0925 |
2.5348 |
3.1029 |
1.7876 |
| 1.7865 |
H8 |
1.1002 |
2.1728 |
3.0925 |
3.1029 |
2.5348 |
1.7876 |
1.7865 |
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Maximum atom distance is 3.8839Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br3 |
111.574 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
112.783 |
|
C1 |
C2 |
H5 |
112.783 |
C2 |
C1 |
H6 |
108.962 |
|
C2 |
C1 |
H7 |
111.256 |
C2 |
C1 |
H8 |
111.256 |
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Br3 |
C2 |
H4 |
104.790 |
Br3 |
C2 |
H5 |
104.790 |
|
H4 |
C2 |
H5 |
109.534 |
H6 |
C1 |
H7 |
108.358 |
|
H6 |
C1 |
H8 |
108.358 |
H7 |
C1 |
H8 |
108.563 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.