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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
Maximum atom distance is 4.9469Å 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 107.906 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.