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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 C2H5OO (ethylperoxy radical)
2A' CS
1910171554
InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 INChIKey=CGVQNDZUWCSFFT-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4940 |
0.9220 |
0.0000 |
|
1.7447 |
-0.1948 |
0.0000 |
C2 |
0.0000 |
0.6753 |
0.0000 |
|
0.4163 |
0.5318 |
0.0000 |
O3 |
-0.2081 |
-0.7702 |
0.0000 |
|
-0.6386 |
-0.4782 |
0.0000 |
O4 |
-1.4906 |
-1.0689 |
0.0000 |
|
-1.8327 |
0.0771 |
0.0000 |
H5 |
1.6909 |
2.0055 |
0.0000 |
|
2.5677 |
0.5370 |
0.0000 |
H6 |
1.9669 |
0.4852 |
0.8931 |
|
1.8479 |
-0.8303 |
0.8931 |
H7 |
1.9669 |
0.4852 |
-0.8931 |
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1.8479 |
-0.8303 |
-0.8931 |
H8 |
-0.4994 |
1.0764 |
-0.8961 |
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0.2702 |
1.1554 |
-0.8961 |
H9 |
-0.4994 |
1.0764 |
0.8961 |
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0.2702 |
1.1554 |
0.8961 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5142 |
2.4001 |
3.5877 |
1.1012 |
1.1010 |
1.1010 |
2.1909 |
2.1909 |
C2 |
1.5142 |
|
1.4604 |
2.2944 |
2.1514 |
2.1685 |
2.1685 |
1.1015 |
1.1015 |
O3 |
2.4001 |
1.4604 |
|
1.3169 |
3.3631 |
2.6653 |
2.6653 |
2.0731 |
2.0731 |
O4 |
3.5877 |
2.2944 |
1.3169 |
| 4.4243 |
3.8945 |
3.8945 |
2.5275 |
2.5275 |
H5 |
1.1012 |
2.1514 |
3.3631 |
4.4243 |
| 1.7848 |
1.7848 |
2.5424 |
2.5424 |
H6 |
1.1010 |
2.1685 |
2.6653 |
3.8945 |
1.7848 |
| 1.7863 |
3.1038 |
2.5361 |
H7 |
1.1010 |
2.1685 |
2.6653 |
3.8945 |
1.7848 |
1.7863 |
| 2.5361 |
3.1038 |
H8 |
2.1909 |
1.1015 |
2.0731 |
2.5275 |
2.5424 |
3.1038 |
2.5361 |
| 1.7923 |
H9 |
2.1909 |
1.1015 |
2.0731 |
2.5275 |
2.5424 |
2.5361 |
3.1038 |
1.7923 |
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Maximum atom distance is 4.4243Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.568 |
|
C2 |
O3 |
O4 |
111.304 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.828 |
|
C1 |
C2 |
H9 |
112.828 |
C2 |
C1 |
H5 |
109.679 |
|
C2 |
C1 |
H6 |
111.049 |
C2 |
C1 |
H7 |
111.049 |
|
O3 |
C2 |
H8 |
107.206 |
O3 |
C2 |
H9 |
107.206 |
|
H5 |
C1 |
H6 |
108.275 |
H5 |
C1 |
H7 |
108.275 |
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H6 |
C1 |
H7 |
108.425 |
H8 |
C2 |
H9 |
108.892 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.