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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
CCSD(T)/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5755 |
-2.0365 |
0.0000 |
|
-1.9898 |
-0.7205 |
0.0000 |
| C2 |
0.6018 |
-1.0790 |
0.0000 |
|
-1.1195 |
0.5226 |
0.0000 |
| Br3 |
0.0000 |
0.7977 |
0.0000 |
|
0.7956 |
0.0574 |
0.0000 |
| H4 |
1.2193 |
-1.1876 |
0.8892 |
|
-1.2723 |
1.1307 |
0.8892 |
| H5 |
1.2193 |
-1.1876 |
-0.8892 |
|
-1.2723 |
1.1307 |
-0.8892 |
| H6 |
-0.2021 |
-3.0660 |
0.0000 |
|
-3.0435 |
-0.4222 |
0.0000 |
| H7 |
-1.1972 |
-1.8925 |
0.8855 |
|
-1.8015 |
-1.3303 |
0.8855 |
| H8 |
-1.1972 |
-1.8925 |
-0.8855 |
|
-1.8015 |
-1.3303 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5175 |
2.8920 |
2.1754 |
2.1754 |
1.0951 |
1.0915 |
1.0915 |
| C2 |
1.5175 |
| 1.9708 |
1.0880 |
1.0880 |
2.1435 |
2.1638 |
2.1638 |
| Br3 |
2.8920 |
1.9708 |
| 2.4938 |
2.4938 |
3.8690 |
3.0748 |
3.0748 |
| H4 |
2.1754 |
1.0880 |
2.4938 |
| 1.7784 |
2.5178 |
2.5172 |
3.0799 |
| H5 |
2.1754 |
1.0880 |
2.4938 |
1.7784 |
| 2.5178 |
3.0799 |
2.5172 |
| H6 |
1.0951 |
2.1435 |
3.8690 |
2.5178 |
2.5178 |
| 1.7752 |
1.7752 |
| H7 |
1.0915 |
2.1638 |
3.0748 |
2.5172 |
3.0799 |
1.7752 |
| 1.7710 |
| H8 |
1.0915 |
2.1638 |
3.0748 |
3.0799 |
2.5172 |
1.7752 |
1.7710 |
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Maximum atom distance is 3.8690Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
111.345 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.165 |
|
C1 |
C2 |
H5 |
112.165 |
|
C2 |
C1 |
H6 |
109.188 |
|
C2 |
C1 |
H7 |
111.016 |
|
C2 |
C1 |
H8 |
111.016 |
|
Br3 |
C2 |
H4 |
105.569 |
|
Br3 |
C2 |
H5 |
105.569 |
|
H4 |
C2 |
H5 |
109.622 |
|
H6 |
C1 |
H7 |
108.556 |
|
H6 |
C1 |
H8 |
108.556 |
|
H7 |
C1 |
H8 |
108.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.