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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
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5724 |
-2.0145 |
0.0000 |
|
-2.0515 |
-0.4209 |
0.0000 |
C2 |
0.5975 |
-1.0538 |
0.0000 |
|
-1.0064 |
0.6743 |
0.0000 |
Br3 |
0.0000 |
0.7869 |
0.0000 |
|
0.7847 |
-0.0586 |
0.0000 |
H4 |
1.2228 |
-1.1684 |
0.8865 |
|
-1.0741 |
1.3063 |
0.8865 |
H5 |
1.2228 |
-1.1684 |
-0.8865 |
|
-1.0741 |
1.3063 |
-0.8865 |
H6 |
-0.2014 |
-3.0463 |
0.0000 |
|
-3.0528 |
0.0260 |
0.0000 |
H7 |
-1.1975 |
-1.8739 |
0.8856 |
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-1.9579 |
-1.0547 |
0.8856 |
H8 |
-1.1975 |
-1.8739 |
-0.8856 |
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-1.9579 |
-1.0547 |
-0.8856 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5138 |
2.8592 |
2.1736 |
2.1736 |
1.0965 |
1.0931 |
1.0931 |
C2 |
1.5138 |
| 1.9352 |
1.0908 |
1.0908 |
2.1467 |
2.1631 |
2.1631 |
Br3 |
2.8592 |
1.9352 |
| 2.4706 |
2.4706 |
3.8384 |
3.0493 |
3.0493 |
H4 |
2.1736 |
1.0908 |
2.4706 |
| 1.7729 |
2.5180 |
2.5210 |
3.0815 |
H5 |
2.1736 |
1.0908 |
2.4706 |
1.7729 |
| 2.5180 |
3.0815 |
2.5210 |
H6 |
1.0965 |
2.1467 |
3.8384 |
2.5180 |
2.5180 |
| 1.7751 |
1.7751 |
H7 |
1.0931 |
2.1631 |
3.0493 |
2.5210 |
3.0815 |
1.7751 |
| 1.7712 |
H8 |
1.0931 |
2.1631 |
3.0493 |
3.0815 |
2.5210 |
1.7751 |
1.7712 |
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Maximum atom distance is 3.8384Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br3 |
111.407 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
112.105 |
|
C1 |
C2 |
H5 |
112.105 |
C2 |
C1 |
H6 |
109.613 |
|
C2 |
C1 |
H7 |
111.122 |
C2 |
C1 |
H8 |
111.122 |
|
Br3 |
C2 |
H4 |
106.074 |
Br3 |
C2 |
H5 |
106.074 |
|
H4 |
C2 |
H5 |
108.716 |
H6 |
C1 |
H7 |
108.332 |
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H6 |
C1 |
H8 |
108.332 |
H7 |
C1 |
H8 |
108.232 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.