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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4980 |
0.9091 |
0.0000 |
|
1.7409 |
-0.1992 |
0.0000 |
| C2 |
0.0000 |
0.6714 |
0.0000 |
|
0.4113 |
0.5306 |
0.0000 |
| O3 |
-0.2176 |
-0.7548 |
0.0000 |
|
-0.6345 |
-0.4632 |
0.0000 |
| O4 |
-1.4873 |
-1.0669 |
0.0000 |
|
-1.8291 |
0.0680 |
0.0000 |
| H5 |
1.6956 |
1.9842 |
0.0000 |
|
2.5558 |
0.5294 |
0.0000 |
| H6 |
1.9627 |
0.4729 |
0.8881 |
|
1.8410 |
-0.8287 |
0.8881 |
| H7 |
1.9627 |
0.4729 |
-0.8881 |
|
1.8410 |
-0.8287 |
-0.8881 |
| H8 |
-0.4848 |
1.0805 |
-0.8911 |
|
0.2788 |
1.1510 |
-0.8911 |
| H9 |
-0.4848 |
1.0805 |
0.8911 |
|
0.2788 |
1.1510 |
0.8911 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5167 |
2.3900 |
3.5800 |
1.0931 |
1.0931 |
1.0931 |
2.1805 |
2.1805 |
| C2 |
1.5167 |
|
1.4427 |
2.2877 |
2.1445 |
2.1634 |
2.1634 |
1.0938 |
1.0938 |
| O3 |
2.3900 |
1.4427 |
|
1.3074 |
3.3411 |
2.6552 |
2.6552 |
2.0576 |
2.0576 |
| O4 |
3.5800 |
2.2877 |
1.3074 |
| 4.4091 |
3.8810 |
3.8810 |
2.5319 |
2.5319 |
| H5 |
1.0931 |
2.1445 |
3.3411 |
4.4091 |
| 1.7732 |
1.7732 |
2.5229 |
2.5229 |
| H6 |
1.0931 |
2.1634 |
2.6552 |
3.8810 |
1.7732 |
| 1.7762 |
3.0862 |
2.5218 |
| H7 |
1.0931 |
2.1634 |
2.6552 |
3.8810 |
1.7732 |
1.7762 |
| 2.5218 |
3.0862 |
| H8 |
2.1805 |
1.0938 |
2.0576 |
2.5319 |
2.5229 |
3.0862 |
2.5218 |
| 1.7822 |
| H9 |
2.1805 |
1.0938 |
2.0576 |
2.5319 |
2.5229 |
2.5218 |
3.0862 |
1.7822 |
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Maximum atom distance is 4.4091Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.695 |
|
C2 |
O3 |
O4 |
112.486 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.276 |
|
C1 |
C2 |
H9 |
112.276 |
|
C2 |
C1 |
H5 |
109.435 |
|
C2 |
C1 |
H6 |
110.937 |
|
C2 |
C1 |
H7 |
110.937 |
|
O3 |
C2 |
H8 |
107.632 |
|
O3 |
C2 |
H9 |
107.632 |
|
H5 |
C1 |
H6 |
108.396 |
|
H5 |
C1 |
H7 |
108.396 |
|
H6 |
C1 |
H7 |
108.667 |
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H8 |
C2 |
H9 |
109.109 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.