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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
B1B95/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4952 |
0.9390 |
0.0000 |
|
1.7565 |
-0.1789 |
0.0000 |
C2 |
0.0000 |
0.6862 |
0.0000 |
|
0.4219 |
0.5411 |
0.0000 |
O3 |
-0.1609 |
-0.7944 |
0.0000 |
|
-0.6154 |
-0.5275 |
0.0000 |
O4 |
-1.5372 |
-1.0686 |
0.0000 |
|
-1.8693 |
0.1026 |
0.0000 |
H5 |
1.6928 |
2.0129 |
0.0000 |
|
2.5727 |
0.5464 |
0.0000 |
H6 |
1.9517 |
0.4965 |
0.8866 |
|
1.8444 |
-0.8086 |
0.8866 |
H7 |
1.9517 |
0.4965 |
-0.8866 |
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1.8444 |
-0.8086 |
-0.8866 |
H8 |
-0.4911 |
1.0734 |
-0.8921 |
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0.2728 |
1.1485 |
-0.8921 |
H9 |
-0.4911 |
1.0734 |
0.8921 |
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0.2728 |
1.1485 |
0.8921 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5164 |
2.3973 |
3.6367 |
1.0920 |
1.0910 |
1.0910 |
2.1815 |
2.1815 |
C2 |
1.5164 |
|
1.4892 |
2.3329 |
2.1507 |
2.1520 |
2.1520 |
1.0895 |
1.0895 |
O3 |
2.3973 |
1.4892 |
|
1.4034 |
3.3640 |
2.6297 |
2.6297 |
2.0961 |
2.0961 |
O4 |
3.6367 |
2.3329 |
1.4034 |
| 4.4641 |
3.9253 |
3.9253 |
2.5453 |
2.5453 |
H5 |
1.0920 |
2.1507 |
3.3640 |
4.4641 |
| 1.7755 |
1.7755 |
2.5392 |
2.5392 |
H6 |
1.0910 |
2.1520 |
2.6297 |
3.9253 |
1.7755 |
| 1.7731 |
3.0763 |
2.5100 |
H7 |
1.0910 |
2.1520 |
2.6297 |
3.9253 |
1.7755 |
1.7731 |
| 2.5100 |
3.0763 |
H8 |
2.1815 |
1.0895 |
2.0961 |
2.5453 |
2.5392 |
3.0763 |
2.5100 |
| 1.7842 |
H9 |
2.1815 |
1.0895 |
2.0961 |
2.5453 |
2.5392 |
2.5100 |
3.0763 |
1.7842 |
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Maximum atom distance is 4.4641Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
105.799 |
|
C2 |
O3 |
O4 |
107.471 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.656 |
|
C1 |
C2 |
H9 |
112.656 |
C2 |
C1 |
H5 |
110.024 |
|
C2 |
C1 |
H6 |
110.184 |
C2 |
C1 |
H7 |
110.184 |
|
O3 |
C2 |
H8 |
107.738 |
O3 |
C2 |
H9 |
107.738 |
|
H5 |
C1 |
H6 |
108.852 |
H5 |
C1 |
H7 |
108.852 |
|
H6 |
C1 |
H7 |
108.708 |
H8 |
C2 |
H9 |
109.935 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.