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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
PBEPBE/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4980 |
0.9317 |
0.0000 |
|
-1.7520 |
0.2060 |
0.0000 |
C2 |
0.0000 |
0.6769 |
0.0000 |
|
-0.4222 |
-0.5291 |
0.0000 |
O3 |
-0.2134 |
-0.7602 |
0.0000 |
|
0.6410 |
0.4611 |
0.0000 |
O4 |
-1.4904 |
-1.0939 |
0.0000 |
|
1.8472 |
-0.0745 |
0.0000 |
H5 |
1.6890 |
2.0121 |
0.0000 |
|
-2.5752 |
-0.5193 |
0.0000 |
H6 |
1.9701 |
0.4989 |
0.8909 |
|
-1.8512 |
0.8388 |
0.8909 |
H7 |
1.9701 |
0.4989 |
-0.8909 |
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-1.8512 |
0.8388 |
-0.8909 |
H8 |
-0.4932 |
1.0853 |
-0.8933 |
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-0.2914 |
-1.1560 |
-0.8933 |
H9 |
-0.4932 |
1.0853 |
0.8933 |
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-0.2914 |
-1.1560 |
0.8933 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5195 |
2.4065 |
3.6102 |
1.0971 |
1.0972 |
1.0972 |
2.1878 |
2.1878 |
C2 |
1.5195 |
|
1.4529 |
2.3145 |
2.1530 |
2.1695 |
2.1695 |
1.0991 |
1.0991 |
O3 |
2.4065 |
1.4529 |
|
1.3199 |
3.3622 |
2.6734 |
2.6734 |
2.0693 |
2.0693 |
O4 |
3.6102 |
2.3145 |
1.3199 |
| 4.4447 |
3.9123 |
3.9123 |
2.5576 |
2.5576 |
H5 |
1.0971 |
2.1530 |
3.3622 |
4.4447 |
| 1.7783 |
1.7783 |
2.5336 |
2.5336 |
H6 |
1.0972 |
2.1695 |
2.6734 |
3.9123 |
1.7783 |
| 1.7818 |
3.0976 |
2.5322 |
H7 |
1.0972 |
2.1695 |
2.6734 |
3.9123 |
1.7783 |
1.7818 |
| 2.5322 |
3.0976 |
H8 |
2.1878 |
1.0991 |
2.0693 |
2.5576 |
2.5336 |
3.0976 |
2.5322 |
| 1.7866 |
H9 |
2.1878 |
1.0991 |
2.0693 |
2.5576 |
2.5336 |
2.5322 |
3.0976 |
1.7866 |
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Maximum atom distance is 4.4447Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
108.099 |
|
C2 |
O3 |
O4 |
113.091 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.339 |
|
C1 |
C2 |
H9 |
112.339 |
C2 |
C1 |
H5 |
109.679 |
|
C2 |
C1 |
H6 |
110.984 |
C2 |
C1 |
H7 |
110.984 |
|
O3 |
C2 |
H8 |
107.555 |
O3 |
C2 |
H9 |
107.555 |
|
H5 |
C1 |
H6 |
108.269 |
H5 |
C1 |
H7 |
108.269 |
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H6 |
C1 |
H7 |
108.571 |
H8 |
C2 |
H9 |
108.733 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.