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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
HF/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4939 |
0.8826 |
0.0000 |
|
1.7243 |
-0.1935 |
0.0000 |
C2 |
0.0000 |
0.6574 |
0.0000 |
|
0.3954 |
0.5252 |
0.0000 |
O3 |
-0.2205 |
-0.7480 |
0.0000 |
|
-0.6260 |
-0.4649 |
0.0000 |
O4 |
-1.4827 |
-1.0301 |
0.0000 |
|
-1.8041 |
0.0689 |
0.0000 |
H5 |
1.7013 |
1.9454 |
0.0000 |
|
2.5293 |
0.5306 |
0.0000 |
H6 |
1.9485 |
0.4440 |
0.8787 |
|
1.8237 |
-0.8174 |
0.8787 |
H7 |
1.9485 |
0.4440 |
-0.8787 |
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1.8237 |
-0.8174 |
-0.8787 |
H8 |
-0.4683 |
1.0758 |
-0.8802 |
|
0.2730 |
1.1411 |
-0.8802 |
H9 |
-0.4683 |
1.0758 |
0.8802 |
|
0.2730 |
1.1411 |
0.8802 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5107 |
2.3659 |
3.5381 |
1.0828 |
1.0822 |
1.0822 |
2.1592 |
2.1592 |
C2 |
1.5107 |
|
1.4226 |
2.2463 |
2.1339 |
2.1481 |
2.1481 |
1.0812 |
1.0812 |
O3 |
2.3659 |
1.4226 |
|
1.2934 |
3.3087 |
2.6263 |
2.6263 |
2.0402 |
2.0402 |
O4 |
3.5381 |
2.2463 |
1.2934 |
| 4.3579 |
3.8364 |
3.8364 |
2.4977 |
2.4977 |
H5 |
1.0828 |
2.1339 |
3.3087 |
4.3579 |
| 1.7570 |
1.7570 |
2.4976 |
2.4976 |
H6 |
1.0822 |
2.1481 |
2.6263 |
3.8364 |
1.7570 |
| 1.7573 |
3.0551 |
2.4980 |
H7 |
1.0822 |
2.1481 |
2.6263 |
3.8364 |
1.7570 |
1.7573 |
| 2.4980 |
3.0551 |
H8 |
2.1592 |
1.0812 |
2.0402 |
2.4977 |
2.4976 |
3.0551 |
2.4980 |
| 1.7604 |
H9 |
2.1592 |
1.0812 |
2.0402 |
2.4977 |
2.4976 |
2.4980 |
3.0551 |
1.7604 |
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Maximum atom distance is 4.3579Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.488 |
|
C2 |
O3 |
O4 |
111.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.752 |
|
C1 |
C2 |
H9 |
111.752 |
C2 |
C1 |
H5 |
109.619 |
|
C2 |
C1 |
H6 |
110.795 |
C2 |
C1 |
H7 |
110.795 |
|
O3 |
C2 |
H8 |
108.371 |
O3 |
C2 |
H9 |
108.371 |
|
H5 |
C1 |
H6 |
108.499 |
H5 |
C1 |
H7 |
108.499 |
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H6 |
C1 |
H7 |
108.570 |
H8 |
C2 |
H9 |
108.986 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.