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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
M06-2X/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5840 |
-2.0262 |
0.0000 |
|
-2.0624 |
-0.4394 |
0.0000 |
| C2 |
0.6166 |
-1.1047 |
0.0000 |
|
-1.0583 |
0.6931 |
0.0000 |
| Br3 |
0.0000 |
0.7994 |
0.0000 |
|
0.7974 |
-0.0565 |
0.0000 |
| H4 |
1.2299 |
-1.2018 |
0.8926 |
|
-1.1119 |
1.3118 |
0.8926 |
| H5 |
1.2299 |
-1.2018 |
-0.8926 |
|
-1.1119 |
1.3118 |
-0.8926 |
| H6 |
-0.2510 |
-3.0693 |
0.0000 |
|
-3.0793 |
-0.0335 |
0.0000 |
| H7 |
-1.2020 |
-1.8603 |
0.8848 |
|
-1.9406 |
-1.0675 |
0.8848 |
| H8 |
-1.2020 |
-1.8603 |
-0.8848 |
|
-1.9406 |
-1.0675 |
-0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5135 |
2.8853 |
2.1833 |
2.1833 |
1.0949 |
1.0920 |
1.0920 |
| C2 |
1.5135 |
| 2.0014 |
1.0874 |
1.0874 |
2.1476 |
2.1590 |
2.1590 |
| Br3 |
2.8853 |
2.0014 |
| 2.5128 |
2.5128 |
3.8768 |
3.0499 |
3.0499 |
| H4 |
2.1833 |
1.0874 |
2.5128 |
| 1.7853 |
2.5451 |
2.5195 |
3.0834 |
| H5 |
2.1833 |
1.0874 |
2.5128 |
1.7853 |
| 2.5451 |
3.0834 |
2.5195 |
| H6 |
1.0949 |
2.1476 |
3.8768 |
2.5451 |
2.5451 |
| 1.7745 |
1.7745 |
| H7 |
1.0920 |
2.1590 |
3.0499 |
2.5195 |
3.0834 |
1.7745 |
| 1.7697 |
| H8 |
1.0920 |
2.1590 |
3.0499 |
3.0834 |
2.5195 |
1.7745 |
1.7697 |
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Maximum atom distance is 3.8768Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br3 |
109.566 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
113.145 |
|
C1 |
C2 |
H5 |
113.145 |
|
C2 |
C1 |
H6 |
109.802 |
|
C2 |
C1 |
H7 |
110.881 |
|
C2 |
C1 |
H8 |
110.881 |
|
Br3 |
C2 |
H4 |
104.995 |
|
Br3 |
C2 |
H5 |
104.995 |
|
H4 |
C2 |
H5 |
110.348 |
|
H6 |
C1 |
H7 |
108.474 |
|
H6 |
C1 |
H8 |
108.474 |
|
H7 |
C1 |
H8 |
108.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.