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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 C3H8O2 (Hydroperoxide, 1-methylethyl)
1A C1
1910171554
InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3 INChIKey=SGJUFIMCHSLMRJ-UHFFFAOYSA-N
PBEPBE/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
-1.9267 |
-0.1860 |
-0.1867 |
| H2 |
-2.2578 |
0.2667 |
0.6112 |
| O3 |
-0.6523 |
-0.7065 |
0.3166 |
| C4 |
1.6606 |
-0.7741 |
0.0310 |
| H5 |
1.8269 |
-0.7572 |
1.1171 |
| H6 |
1.5756 |
-1.8184 |
-0.2942 |
| H7 |
2.5358 |
-0.3257 |
-0.4576 |
| C8 |
0.4709 |
1.4732 |
0.1023 |
| H9 |
0.6586 |
1.5457 |
1.1836 |
| H10 |
1.2816 |
1.9967 |
-0.4240 |
| H11 |
-0.4677 |
1.9910 |
-0.1334 |
| C12 |
0.4094 |
0.0152 |
-0.3360 |
| H13 |
0.2340 |
-0.0444 |
-1.4250 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
| O1 |
|
0.9753 |
1.4657 |
3.6417 |
4.0145 |
3.8656 |
4.4729 |
2.9300 |
3.4001 |
3.8877 |
2.6213 |
2.3495 |
2.4945 |
| H2 |
0.9753 |
| 1.9004 |
4.0956 |
4.2414 |
4.4568 |
4.9469 |
3.0266 |
3.2355 |
4.0733 |
2.5947 |
2.8416 |
3.2330 |
| O3 |
1.4657 |
1.9004 |
| 2.3314 |
2.6058 |
2.5638 |
3.3028 |
2.4614 |
2.7464 |
3.4052 |
2.7410 |
1.4401 |
2.0633 |
| C4 |
3.6417 |
4.0956 |
2.3314 |
|
1.0990 |
1.0971 |
1.0980 |
2.5437 |
2.7774 |
2.8334 |
3.4932 |
1.5242 |
2.1650 |
| H5 |
4.0145 |
4.2414 |
2.6058 |
1.0990 |
| 1.7836 |
1.7800 |
2.8006 |
2.5832 |
3.2026 |
3.7923 |
2.1720 |
3.0835 |
| H6 |
3.8656 |
4.4568 |
2.5638 |
1.0971 |
1.7836 |
| 1.7824 |
3.4946 |
3.7872 |
3.8287 |
4.3258 |
2.1735 |
2.4951 |
| H7 |
4.4729 |
4.9469 |
3.3028 |
1.0980 |
1.7800 |
1.7824 |
| 2.7952 |
3.1177 |
2.6397 |
3.8069 |
2.1570 |
2.5126 |
| C8 |
2.9300 |
3.0266 |
2.4614 |
2.5437 |
2.8006 |
3.4946 |
2.7952 |
|
1.0999 |
1.0992 |
1.0975 |
1.5236 |
2.1661 |
| H9 |
3.4001 |
3.2355 |
2.7464 |
2.7774 |
2.5832 |
3.7872 |
3.1177 |
1.0999 |
| 1.7821 |
1.7892 |
2.1711 |
3.0844 |
| H10 |
3.8877 |
4.0733 |
3.4052 |
2.8334 |
3.2026 |
3.8287 |
2.6397 |
1.0992 |
1.7821 |
| 1.7732 |
2.1667 |
2.5032 |
| H11 |
2.6213 |
2.5947 |
2.7410 |
3.4932 |
3.7923 |
4.3258 |
3.8069 |
1.0975 |
1.7892 |
1.7732 |
| 2.1711 |
2.5107 |
| C12 |
2.3495 |
2.8416 |
1.4401 |
1.5242 |
2.1720 |
2.1735 |
2.1570 |
1.5236 |
2.1711 |
2.1667 |
2.1711 |
|
1.1047 |
| H13 |
2.4945 |
3.2330 |
2.0633 |
2.1650 |
3.0835 |
2.4951 |
2.5126 |
2.1661 |
3.0844 |
2.5032 |
2.5107 |
1.1047 |
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Maximum atom distance is 4.9469Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O3 |
C12 |
107.906 |
|
O3 |
C12 |
C4 |
103.683 |
|
O3 |
C12 |
C8 |
112.269 |
|
C4 |
C12 |
C8 |
113.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
O3 |
100.316 |
|
O3 |
C12 |
H13 |
107.616 |
|
C4 |
C12 |
H13 |
109.856 |
|
H5 |
C4 |
H6 |
108.618 |
|
H5 |
C4 |
H7 |
108.230 |
|
H5 |
C4 |
C12 |
110.748 |
|
H6 |
C4 |
H7 |
108.578 |
|
H6 |
C4 |
C12 |
110.979 |
|
H7 |
C4 |
C12 |
109.615 |
|
C8 |
C12 |
H13 |
109.980 |
|
H9 |
C8 |
H10 |
108.264 |
|
H9 |
C8 |
H11 |
109.021 |
|
H9 |
C8 |
C12 |
110.661 |
|
H10 |
C8 |
H11 |
107.645 |
|
H10 |
C8 |
C12 |
110.355 |
|
H11 |
C8 |
C12 |
110.804 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.