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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

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.
picture of Hydroperoxide, 1-methylethyl
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.