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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
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.4941 |
0.9157 |
0.0000 |
C2 |
0.0000 |
0.6763 |
0.0000 |
O3 |
-0.2028 |
-0.7691 |
0.0000 |
O4 |
-1.4957 |
-1.0613 |
0.0000 |
H5 |
1.6940 |
1.9901 |
0.0000 |
H6 |
1.9579 |
0.4790 |
0.8869 |
H7 |
1.9579 |
0.4790 |
-0.8869 |
H8 |
-0.4934 |
1.0715 |
-0.8898 |
H9 |
-0.4934 |
1.0715 |
0.8898 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5132 |
2.3912 |
3.5843 |
1.0928 |
1.0919 |
1.0919 |
2.1831 |
2.1831 |
C2 |
1.5132 |
|
1.4595 |
2.2926 |
2.1438 |
2.1585 |
2.1585 |
1.0915 |
1.0915 |
O3 |
2.3912 |
1.4595 |
|
1.3255 |
3.3482 |
2.6482 |
2.6482 |
2.0649 |
2.0649 |
O4 |
3.5843 |
2.2926 |
1.3255 |
| 4.4141 |
3.8841 |
3.8841 |
2.5189 |
2.5189 |
H5 |
1.0928 |
2.1438 |
3.3482 |
4.4141 |
| 1.7718 |
1.7718 |
2.5338 |
2.5338 |
H6 |
1.0919 |
2.1585 |
2.6482 |
3.8841 |
1.7718 |
| 1.7737 |
3.0849 |
2.5219 |
H7 |
1.0919 |
2.1585 |
2.6482 |
3.8841 |
1.7718 |
1.7737 |
| 2.5219 |
3.0849 |
H8 |
2.1831 |
1.0915 |
2.0649 |
2.5189 |
2.5338 |
3.0849 |
2.5219 |
| 1.7796 |
H9 |
2.1831 |
1.0915 |
2.0649 |
2.5189 |
2.5338 |
2.5219 |
3.0849 |
1.7796 |
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Maximum atom distance is 4.4141Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.091 |
|
C2 |
O3 |
O4 |
110.722 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.895 |
|
C1 |
C2 |
H9 |
112.895 |
C2 |
C1 |
H5 |
109.645 |
|
C2 |
C1 |
H6 |
110.865 |
C2 |
C1 |
H7 |
110.865 |
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O3 |
C2 |
H8 |
107.206 |
O3 |
C2 |
H9 |
107.206 |
|
H5 |
C1 |
H6 |
108.387 |
H5 |
C1 |
H7 |
108.387 |
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H6 |
C1 |
H7 |
108.620 |
H8 |
C2 |
H9 |
109.212 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.