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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 CH3OOH (Methyl peroxide)
1A C1
1910171554
InChI=1S/CH4O2/c1-3-2/h2H,1H3 INChIKey=MEUKEBNAABNAEX-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1269 |
-0.2161 |
0.0246 |
|
-1.1202 |
0.2447 |
0.0488 |
O2 |
-0.0281 |
0.5933 |
-0.0252 |
|
0.0127 |
-0.5941 |
-0.0186 |
O3 |
-1.1514 |
-0.2745 |
-0.0956 |
|
1.1552 |
0.2444 |
-0.1265 |
H4 |
1.9602 |
0.4903 |
0.0310 |
|
-1.9705 |
-0.4405 |
0.0839 |
H5 |
1.1510 |
-0.8293 |
0.9342 |
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-1.1071 |
0.8689 |
0.9512 |
H6 |
1.1940 |
-0.8608 |
-0.8590 |
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-1.1927 |
0.8803 |
-0.8407 |
H7 |
-1.6305 |
-0.0534 |
0.7130 |
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1.6481 |
0.0208 |
0.6730 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
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1.4112 |
2.2822 |
1.0925 |
1.0973 |
1.0958 |
2.8466 |
O2 |
1.4112 |
|
1.4212 |
1.9918 |
2.0820 |
2.0743 |
1.8790 |
O3 |
2.2822 |
1.4212 |
| 3.2067 |
2.5825 |
2.5353 |
0.9655 |
H4 |
1.0925 |
1.9918 |
3.2067 |
| 1.7922 |
1.7900 |
3.6951 |
H5 |
1.0973 |
2.0820 |
2.5825 |
1.7922 |
| 1.7940 |
2.8961 |
H6 |
1.0958 |
2.0743 |
2.5353 |
1.7900 |
1.7940 |
| 3.3318 |
H7 |
2.8466 |
1.8790 |
0.9655 |
3.6951 |
2.8961 |
3.3318 |
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Maximum atom distance is 3.6951Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
107.361 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
104.692 |
|
O2 |
C1 |
H5 |
111.577 |
O2 |
C1 |
H6 |
111.046 |
|
O2 |
O3 |
H7 |
102.172 |
H4 |
C1 |
H5 |
109.858 |
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H4 |
C1 |
H6 |
109.777 |
H5 |
C1 |
H6 |
109.778 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.