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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 C2H5 (Ethyl radical)
2A' CS
1910171554
InChI=1S/C2H5/c1-2/h1H2,2H3 INChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N
B3LYPultrafine/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0118 |
-0.6933 |
0.0000 |
|
-0.6934 |
0.0000 |
-0.0054 |
C2 |
-0.0118 |
0.7952 |
0.0000 |
|
0.7951 |
0.0000 |
-0.0192 |
H3 |
1.0199 |
-1.1088 |
0.0000 |
|
-1.0992 |
0.0000 |
1.0301 |
H4 |
-0.5096 |
-1.1072 |
0.8936 |
|
-1.1119 |
0.8936 |
-0.4992 |
H5 |
-0.5096 |
-1.1072 |
-0.8936 |
|
-1.1119 |
-0.8936 |
-0.4992 |
H6 |
0.0705 |
1.3556 |
-0.9348 |
|
1.3562 |
-0.9348 |
0.0579 |
H7 |
0.0705 |
1.3556 |
0.9348 |
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1.3562 |
0.9348 |
0.0579 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4885 |
1.1122 |
1.1034 |
1.1034 |
2.2536 |
2.2536 |
C2 |
1.4885 |
| 2.1656 |
2.1599 |
2.1599 |
1.0930 |
1.0930 |
H3 |
1.1122 |
2.1656 |
| 1.7713 |
1.7713 |
2.8015 |
2.8015 |
H4 |
1.1034 |
2.1599 |
1.7713 |
| 1.7871 |
3.1217 |
2.5305 |
H5 |
1.1034 |
2.1599 |
1.7713 |
1.7871 |
| 2.5305 |
3.1217 |
H6 |
2.2536 |
1.0930 |
2.8015 |
3.1217 |
2.5305 |
| 1.8697 |
H7 |
2.2536 |
1.0930 |
2.8015 |
2.5305 |
3.1217 |
1.8697 |
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Maximum atom distance is 3.1217Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
120.842 |
|
C1 |
C2 |
H7 |
120.842 |
C2 |
C1 |
H3 |
111.937 |
|
C2 |
C1 |
H4 |
112.031 |
C2 |
C1 |
H5 |
112.031 |
|
H3 |
C1 |
H4 |
106.159 |
H3 |
C1 |
H5 |
106.159 |
|
H4 |
C1 |
H5 |
108.156 |
H6 |
C2 |
H7 |
117.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.