|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H5OO (ethylperoxy radical)
2A' CS
1910171554
InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 INChIKey=CGVQNDZUWCSFFT-UHFFFAOYSA-N
M06-2X/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.5035 |
0.9347 |
0.0000 |
|
-1.7617 |
0.1751 |
0.0000 |
C2 |
0.0000 |
0.6854 |
0.0000 |
|
-0.4177 |
-0.5435 |
0.0000 |
O3 |
-0.1671 |
-0.7919 |
0.0000 |
|
0.6150 |
0.5261 |
0.0000 |
O4 |
-1.5405 |
-1.0655 |
0.0000 |
|
1.8707 |
-0.0939 |
0.0000 |
H5 |
1.7042 |
2.0091 |
0.0000 |
|
-2.5755 |
-0.5545 |
0.0000 |
H6 |
1.9569 |
0.4884 |
0.8880 |
|
-1.8492 |
0.8053 |
0.8880 |
H7 |
1.9569 |
0.4884 |
-0.8880 |
|
-1.8492 |
0.8053 |
-0.8880 |
H8 |
-0.4893 |
1.0766 |
-0.8934 |
|
-0.2681 |
-1.1518 |
-0.8934 |
H9 |
-0.4893 |
1.0766 |
0.8934 |
|
-0.2681 |
-1.1518 |
0.8934 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5240 |
2.4025 |
3.6424 |
1.0930 |
1.0924 |
1.0924 |
2.1885 |
2.1885 |
C2 |
1.5240 |
|
1.4867 |
2.3322 |
2.1579 |
2.1580 |
2.1580 |
1.0912 |
1.0912 |
O3 |
2.4025 |
1.4867 |
|
1.4004 |
3.3686 |
2.6342 |
2.6342 |
2.0960 |
2.0960 |
O4 |
3.6424 |
2.3322 |
1.4004 |
| 4.4700 |
3.9287 |
3.9287 |
2.5479 |
2.5479 |
H5 |
1.0930 |
2.1579 |
3.3686 |
4.4700 |
| 1.7791 |
1.7791 |
2.5454 |
2.5454 |
H6 |
1.0924 |
2.1580 |
2.6342 |
3.9287 |
1.7791 |
| 1.7760 |
3.0828 |
2.5160 |
H7 |
1.0924 |
2.1580 |
2.6342 |
3.9287 |
1.7791 |
1.7760 |
| 2.5160 |
3.0828 |
H8 |
2.1885 |
1.0912 |
2.0960 |
2.5479 |
2.5454 |
3.0828 |
2.5160 |
| 1.7868 |
H9 |
2.1885 |
1.0912 |
2.0960 |
2.5479 |
2.5454 |
2.5160 |
3.0828 |
1.7868 |
|
Maximum atom distance is 4.4700Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
105.866 |
|
C2 |
O3 |
O4 |
107.720 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.568 |
|
C1 |
C2 |
H9 |
112.568 |
C2 |
C1 |
H5 |
109.992 |
|
C2 |
C1 |
H6 |
110.039 |
C2 |
C1 |
H7 |
110.039 |
|
O3 |
C2 |
H8 |
107.809 |
O3 |
C2 |
H9 |
107.809 |
|
H5 |
C1 |
H6 |
108.992 |
H5 |
C1 |
H7 |
108.992 |
|
H6 |
C1 |
H7 |
108.757 |
H8 |
C2 |
H9 |
109.921 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.