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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5778 |
-2.0389 |
0.0000 |
|
-2.0754 |
-0.4287 |
0.0000 |
| C2 |
0.6047 |
-1.0846 |
0.0000 |
|
-1.0380 |
0.6816 |
0.0000 |
| Br3 |
0.0000 |
0.7993 |
0.0000 |
|
0.7972 |
-0.0578 |
0.0000 |
| H4 |
1.2255 |
-1.1915 |
0.8921 |
|
-1.0997 |
1.3085 |
0.8921 |
| H5 |
1.2255 |
-1.1915 |
-0.8921 |
|
-1.0997 |
1.3085 |
-0.8921 |
| H6 |
-0.2118 |
-3.0750 |
0.0000 |
|
-3.0823 |
0.0113 |
0.0000 |
| H7 |
-1.2002 |
-1.8887 |
0.8887 |
|
-1.9706 |
-1.0603 |
0.8887 |
| H8 |
-1.2002 |
-1.8887 |
-0.8887 |
|
-1.9706 |
-1.0603 |
-0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5195 |
2.8965 |
2.1830 |
2.1830 |
1.0988 |
1.0953 |
1.0953 |
| C2 |
1.5195 |
| 1.9786 |
1.0921 |
1.0921 |
2.1513 |
2.1665 |
2.1665 |
| Br3 |
2.8965 |
1.9786 |
| 2.5022 |
2.5022 |
3.8801 |
3.0750 |
3.0750 |
| H4 |
2.1830 |
1.0921 |
2.5022 |
| 1.7841 |
2.5316 |
2.5238 |
3.0888 |
| H5 |
2.1830 |
1.0921 |
2.5022 |
1.7841 |
| 2.5316 |
3.0888 |
2.5238 |
| H6 |
1.0988 |
2.1513 |
3.8801 |
2.5316 |
2.5316 |
| 1.7815 |
1.7815 |
| H7 |
1.0953 |
2.1665 |
3.0750 |
2.5238 |
3.0888 |
1.7815 |
| 1.7773 |
| H8 |
1.0953 |
2.1665 |
3.0750 |
3.0888 |
2.5238 |
1.7815 |
1.7773 |
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Maximum atom distance is 3.8801Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.112 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.390 |
|
C1 |
C2 |
H5 |
112.390 |
|
C2 |
C1 |
H6 |
109.450 |
|
C2 |
C1 |
H7 |
110.858 |
|
C2 |
C1 |
H8 |
110.858 |
|
Br3 |
C2 |
H4 |
105.480 |
|
Br3 |
C2 |
H5 |
105.480 |
|
H4 |
C2 |
H5 |
109.545 |
|
H6 |
C1 |
H7 |
108.577 |
|
H6 |
C1 |
H8 |
108.577 |
|
H7 |
C1 |
H8 |
108.459 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.