|
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 C3H8O2 (Hydroperoxide, 1-methylethyl)
1A C1
1910171554
InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3 INChIKey=SGJUFIMCHSLMRJ-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.9218 |
-0.1975 |
-0.1860 |
|
1.9104 |
-0.2739 |
-0.2060 |
| H2 |
-2.2413 |
0.2382 |
0.6355 |
|
2.2545 |
0.1358 |
0.6191 |
| O3 |
-0.6398 |
-0.7256 |
0.3105 |
|
0.6118 |
-0.7561 |
0.2941 |
| C4 |
1.6793 |
-0.7516 |
0.0338 |
|
-1.7086 |
-0.6820 |
0.0377 |
| H5 |
1.8394 |
-0.7293 |
1.1254 |
|
-1.8587 |
-0.6695 |
1.1309 |
| H6 |
1.6094 |
-1.8028 |
-0.2887 |
|
-1.6850 |
-1.7302 |
-0.3008 |
| H7 |
2.5538 |
-0.2898 |
-0.4537 |
|
-2.5672 |
-0.1772 |
-0.4352 |
| C8 |
0.4363 |
1.4789 |
0.1034 |
|
-0.3737 |
1.4940 |
0.1290 |
| H9 |
0.6268 |
1.5521 |
1.1889 |
|
-0.5521 |
1.5586 |
1.2171 |
| H10 |
1.2282 |
2.0358 |
-0.4262 |
|
-1.1462 |
2.0910 |
-0.3853 |
| H11 |
-0.5283 |
1.9612 |
-0.1240 |
|
0.6081 |
1.9393 |
-0.0998 |
| C12 |
0.4109 |
0.0162 |
-0.3402 |
|
-0.4127 |
0.0383 |
-0.3363 |
| H13 |
0.2464 |
-0.0412 |
-1.4349 |
|
-0.2597 |
-0.0094 |
-1.4331 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
| O1 |
|
0.9833 |
1.4727 |
3.6501 |
4.0186 |
3.8803 |
4.4845 |
2.9077 |
3.3833 |
3.8689 |
2.5702 |
2.3476 |
2.5070 |
| H2 |
0.9833 |
| 1.8972 |
4.0881 |
4.2224 |
4.4551 |
4.9455 |
2.9987 |
3.2029 |
4.0492 |
2.5456 |
2.8348 |
3.2487 |
| O3 |
1.4727 |
1.8972 |
| 2.3357 |
2.6097 |
2.5648 |
3.3125 |
2.4619 |
2.7503 |
3.4144 |
2.7240 |
1.4414 |
2.0737 |
| C4 |
3.6501 |
4.0881 |
2.3357 |
|
1.1035 |
1.1018 |
1.1026 |
2.5544 |
2.7836 |
2.8609 |
3.5010 |
1.5291 |
2.1714 |
| H5 |
4.0186 |
4.2224 |
2.6097 |
1.1035 |
| 1.7902 |
1.7880 |
2.8088 |
2.5844 |
3.2291 |
3.7954 |
2.1782 |
3.0930 |
| H6 |
3.8803 |
4.4551 |
2.5648 |
1.1018 |
1.7902 |
| 1.7911 |
3.5070 |
3.7952 |
3.8600 |
4.3317 |
2.1789 |
2.5050 |
| H7 |
4.4845 |
4.9455 |
3.3125 |
1.1026 |
1.7880 |
1.7911 |
| 2.8147 |
3.1311 |
2.6770 |
3.8307 |
2.1675 |
2.5196 |
| C8 |
2.9077 |
2.9987 |
2.4619 |
2.5544 |
2.8088 |
3.5070 |
2.8147 |
|
1.1045 |
1.1035 |
1.1021 |
1.5287 |
2.1710 |
| H9 |
3.3833 |
3.2029 |
2.7503 |
2.7836 |
2.5844 |
3.7952 |
3.1311 |
1.1045 |
| 1.7900 |
1.7959 |
2.1780 |
3.0932 |
| H10 |
3.8689 |
4.0492 |
3.4144 |
2.8609 |
3.2291 |
3.8600 |
2.6770 |
1.1035 |
1.7900 |
| 1.7838 |
2.1805 |
2.5091 |
| H11 |
2.5702 |
2.5456 |
2.7240 |
3.5010 |
3.7954 |
4.3317 |
3.8307 |
1.1021 |
1.7959 |
1.7838 |
| 2.1707 |
2.5156 |
| C12 |
2.3476 |
2.8348 |
1.4414 |
1.5291 |
2.1782 |
2.1789 |
2.1675 |
1.5287 |
2.1780 |
2.1805 |
2.1707 |
|
1.1085 |
| H13 |
2.5070 |
3.2487 |
2.0737 |
2.1714 |
3.0930 |
2.5050 |
2.5196 |
2.1710 |
3.0932 |
2.5091 |
2.5156 |
1.1085 |
|
Maximum atom distance is 4.9455Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O3 |
C12 |
107.326 |
|
O3 |
C12 |
C4 |
103.641 |
|
O3 |
C12 |
C8 |
111.932 |
|
C4 |
C12 |
C8 |
113.307 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
O3 |
99.212 |
|
O3 |
C12 |
H13 |
108.118 |
|
C4 |
C12 |
H13 |
109.798 |
|
H5 |
C4 |
H6 |
108.543 |
|
H5 |
C4 |
H7 |
108.291 |
|
H5 |
C4 |
C12 |
110.623 |
|
H6 |
C4 |
H7 |
108.693 |
|
H6 |
C4 |
C12 |
110.783 |
|
H7 |
C4 |
C12 |
109.843 |
|
C8 |
C12 |
H13 |
109.791 |
|
H9 |
C8 |
H10 |
108.329 |
|
H9 |
C8 |
H11 |
108.951 |
|
H9 |
C8 |
C12 |
110.576 |
|
H10 |
C8 |
H11 |
107.950 |
|
H10 |
C8 |
C12 |
110.825 |
|
H11 |
C8 |
C12 |
110.137 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.