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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5755 |
-2.0231 |
0.0000 |
|
-2.0602 |
-0.4239 |
0.0000 |
| C2 |
0.6010 |
-1.0620 |
0.0000 |
|
-1.0145 |
0.6781 |
0.0000 |
| Br3 |
0.0000 |
0.7910 |
0.0000 |
|
0.7888 |
-0.0587 |
0.0000 |
| H4 |
1.2306 |
-1.1753 |
0.8932 |
|
-1.0808 |
1.3143 |
0.8932 |
| H5 |
1.2306 |
-1.1753 |
-0.8932 |
|
-1.0808 |
1.3143 |
-0.8932 |
| H6 |
-0.2045 |
-3.0629 |
0.0000 |
|
-3.0697 |
0.0232 |
0.0000 |
| H7 |
-1.2047 |
-1.8801 |
0.8915 |
|
-1.9642 |
-1.0620 |
0.8915 |
| H8 |
-1.2047 |
-1.8801 |
-0.8915 |
|
-1.9642 |
-1.0620 |
-0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5192 |
2.8723 |
2.1860 |
2.1860 |
1.1041 |
1.1005 |
1.1005 |
| C2 |
1.5192 |
| 1.9480 |
1.0987 |
1.0987 |
2.1570 |
2.1736 |
2.1736 |
| Br3 |
2.8723 |
1.9480 |
| 2.4856 |
2.4856 |
3.8593 |
3.0628 |
3.0628 |
| H4 |
2.1860 |
1.0987 |
2.4856 |
| 1.7865 |
2.5339 |
2.5352 |
3.1004 |
| H5 |
2.1860 |
1.0987 |
2.4856 |
1.7865 |
| 2.5339 |
3.1004 |
2.5352 |
| H6 |
1.1041 |
2.1570 |
3.8593 |
2.5339 |
2.5339 |
| 1.7873 |
1.7873 |
| H7 |
1.1005 |
2.1736 |
3.0628 |
2.5352 |
3.1004 |
1.7873 |
| 1.7830 |
| H8 |
1.1005 |
2.1736 |
3.0628 |
3.1004 |
2.5352 |
1.7873 |
1.7830 |
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Maximum atom distance is 3.8593Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.276 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.243 |
|
C1 |
C2 |
H5 |
112.243 |
|
C2 |
C1 |
H6 |
109.610 |
|
C2 |
C1 |
H7 |
111.134 |
|
C2 |
C1 |
H8 |
111.134 |
|
Br3 |
C2 |
H4 |
105.955 |
|
Br3 |
C2 |
H5 |
105.955 |
|
H4 |
C2 |
H5 |
108.783 |
|
H6 |
C1 |
H7 |
108.333 |
|
H6 |
C1 |
H8 |
108.333 |
|
H7 |
C1 |
H8 |
108.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.