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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

B1B95/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.8845 -0.1986 -0.1850   1.8718 -0.2819 -0.2050
H2 -2.2394 0.2012 0.6230   2.2514 0.0887 0.6057
O3 -0.6392 -0.7131 0.3071   0.6083 -0.7463 0.2905
C4 1.6654 -0.7408 0.0346   -1.6973 -0.6641 0.0385
H5 1.8221 -0.7163 1.1159   -1.8437 -0.6493 1.1213
H6 1.5982 -1.7828 -0.2822   -1.6808 -1.7031 -0.2946
H7 2.5311 -0.2831 -0.4486   -2.5451 -0.1598 -0.4299
C8 0.4233 1.4651 0.1021   -0.3546 1.4812 0.1280
H9 0.6025 1.5364 1.1788   -0.5213 1.5439 1.2072
H10 1.2130 2.0154 -0.4151   -1.1224 2.0751 -0.3736
H11 -0.5298 1.9431 -0.1311   0.6174 1.9185 -0.1066
C12 0.4039 0.0134 -0.3366   -0.4056 0.0371 -0.3327
H13 0.2372 -0.0461 -1.4186   -0.2509 -0.0132 -1.4169
Atom - Atom Distances (Å)
  O1 H2 O3 C4 H5 H6 H7 C8 H9 H10 H11 C12 H13
O1 0.9689 1.4344 3.5978 3.9622 3.8273 4.4242 2.8594 3.3249 3.8143 2.5348 2.3032 2.4590
H2 0.9689 1.8698 4.0596 4.1929 4.4139 4.9132 2.9930 3.1886 4.0358 2.5545 2.8183 3.2191
O3 1.4344 1.8698 2.3208 2.5908 2.5491 3.2873 2.4321 2.7132 3.3759 2.6942 1.4248 2.0472
C4 3.5978 4.0596 2.3208 1.0928 1.0912 1.0919 2.5324 2.7612 2.8291 3.4712 1.5159 2.1527
H5 3.9622 4.1929 2.5908 1.0928 1.7726 1.7714 2.7826 2.5624 3.1902 3.7628 2.1572 3.0634
H6 3.8273 4.4139 2.5491 1.0912 1.7726 1.7740 3.4752 3.7607 3.8201 4.2934 2.1577 2.4819
H7 4.4242 4.9132 3.2873 1.0919 1.7714 1.7740 2.7932 3.1110 2.6499 3.7981 2.1507 2.5017
C8 2.8594 2.9930 2.4321 2.5324 2.7826 3.4752 2.7932 1.0938 1.0927 1.0914 1.5166 2.1519
H9 3.3249 3.1886 2.7132 2.7612 2.5624 3.7607 3.1110 1.0938 1.7727 1.7785 2.1576 3.0633
H10 3.8143 4.0358 3.3759 2.8291 3.1902 3.8201 2.6499 1.0927 1.7727 1.7672 2.1608 2.4918
H11 2.5348 2.5545 2.6942 3.4712 3.7628 4.2934 3.7981 1.0914 1.7785 1.7672 2.1535 2.4905
C12 2.3032 2.8183 1.4248 1.5159 2.1572 2.1577 2.1507 1.5166 2.1576 2.1608 2.1535 1.0964
H13 2.4590 3.2191 2.0472 2.1527 3.0634 2.4819 2.5017 2.1519 3.0633 2.4918 2.4905 1.0964
Maximum atom distance is 4.9132Å 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 107.321 O3 C12 C4 104.180
O3 C12 C8 111.514 C4 C12 C8 113.248
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 O3 100.361 O3 C12 H13 107.872
C4 C12 H13 109.946 H5 C4 H6 108.509
H5 C4 H7 108.348 H5 C4 C12 110.516
H6 C4 H7 108.698 H6 C4 C12 110.656
H7 C4 C12 110.052 C8 C12 H13 109.837
H9 C8 H10 108.340 H9 C8 H11 108.957
H9 C8 C12 110.439 H10 C8 H11 108.020
H10 C8 C12 110.759 H11 C8 C12 110.256

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.