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Geometry for C6H12O2 (Methyl pivalate) 1A C1

1910171554
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3 INChIKey=CNMFHDIDIMZHKY-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9280 1.1332 -0.0036   -1.9393 -1.1138 -0.0036
C2 -0.9820 -0.0910 -0.0001   -0.9810 0.1008 -0.0001
C3 0.4778 0.4129 -0.0006   0.4736 -0.4177 -0.0006
C4 -1.2194 -0.9580 -1.2707   -1.2097 0.9702 -1.2707
C5 -1.2197 -0.9508 1.2754   -1.2101 0.9630 1.2754
O6 1.3609 -0.6381 -0.0005   1.3673 0.6245 -0.0005
O7 0.8347 1.5772 -0.0005   0.8189 -1.5855 -0.0006
C8 2.7610 -0.2603 0.0001   2.7635 0.2326 0.0001
H9 -1.7639 1.7597 -0.8923   -1.7814 -1.7419 -0.8923
H10 -1.7635 1.7648 0.8814   -1.7811 -1.7470 0.8813
H11 -2.9764 0.7957 -0.0025   -2.9842 -0.7658 -0.0025
H12 -0.5450 -1.8254 -1.2949   -0.5267 1.8308 -1.2949
H13 -1.0584 -0.3706 -2.1888   -1.0546 0.3812 -2.1888
H14 -2.2586 -1.3242 -1.2834   -2.2452 1.3467 -1.2834
H15 -0.5449 -1.8176 1.3050   -0.5266 1.8230 1.3050
H16 -1.0596 -0.3579 2.1901   -1.0560 0.3685 2.1901
H17 -2.2587 -1.3175 1.2896   -2.2454 1.3401 1.2897
H18 3.3196 -1.2043 0.0054   3.3315 1.1710 0.0054
H19 3.0013 0.3387 0.8910   2.9978 -0.3688 0.8910
H20 3.0043 0.3300 -0.8959   3.0009 -0.3601 -0.8958
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5471 2.5113 2.5458 2.5457 3.7356 2.7982 4.8917 1.0996 1.0996 1.1014 3.5119 2.7916 2.7903 3.5118 2.7910 2.7907 5.7447 5.0724 5.0764
C2 1.5471 1.5443 1.5564 1.5566 2.4060 2.4664 3.7468 2.1982 2.1981 2.1826 2.2080 2.2078 2.1903 2.2081 2.2079 2.1905 4.4433 4.1043 4.1073
C3 2.5113 1.5443 2.5245 2.5238 1.3728 1.2177 2.3804 2.7630 2.7620 3.4753 2.7805 2.7861 3.4858 2.7795 2.7851 3.4853 3.2698 2.6774 2.6818
C4 2.5458 1.5564 2.5245 2.5461 2.8937 3.5014 4.2362 2.7974 3.5130 2.7876 1.0989 1.1018 1.1019 2.7978 3.5161 2.7865 4.7214 4.9161 4.4316
C5 2.5457 1.5566 2.5238 2.5461 2.8958 3.4985 4.2367 3.5131 2.7974 2.7873 2.7976 3.5162 2.7868 1.0989 1.1018 1.1019 4.7205 4.4303 4.9191
O6 3.7356 2.4060 1.3728 2.8937 2.8958 2.2769 1.4501 4.0385 4.0391 4.5681 2.5919 3.2731 3.9010 2.5937 3.2767 3.9023 2.0389 2.1071 2.1071
O7 2.7982 2.4664 1.2177 3.5014 3.4985 2.2769 2.6621 2.7534 2.7503 3.8904 3.8931 3.4880 4.4308 3.8900 3.4831 4.4287 3.7298 2.6500 2.6579
C8 4.8917 3.7468 2.3804 4.2362 4.2367 1.4501 2.6621 5.0350 5.0348 5.8337 3.8802 4.4035 5.2892 3.8803 4.4049 5.2895 1.0970 1.1001 1.1001
H9 1.0996 2.1982 2.7630 2.7974 3.5131 4.0385 2.7534 5.0350 1.7737 1.7864 3.8079 2.5917 3.1477 4.3716 3.8055 3.8046 5.9526 5.2827 4.9780
H10 1.0996 2.1981 2.7620 3.5130 2.7974 4.0391 2.7503 5.0348 1.7737 1.7864 4.3715 3.8057 3.8044 3.8077 2.5912 3.1484 5.9516 4.9737 5.2868
H11 1.1014 2.1826 3.4753 2.7876 2.7873 4.5681 3.8904 5.8337 1.7864 1.7864 3.8015 3.1335 2.5787 3.8014 3.1325 2.5788 6.6060 6.0613 6.0650
H12 3.5119 2.2080 2.7805 1.0989 2.7976 2.5919 3.8931 3.8802 3.8079 4.3715 3.8015 1.7830 1.7854 2.5999 3.8162 3.1424 4.1246 4.6944 4.1717
H13 2.7916 2.2078 2.7861 1.1018 3.5162 3.2731 3.4880 4.4035 2.5917 3.8057 3.1335 1.7830 1.7803 3.8163 4.3790 3.7996 4.9676 5.1448 4.3207
H14 2.7903 2.1903 3.4858 1.1019 2.7868 3.9010 4.4308 5.2892 3.1477 3.8044 2.5787 1.7854 1.7803 3.1433 3.7996 2.5731 5.7265 5.9296 5.5304
H15 3.5118 2.2081 2.7795 2.7978 1.0989 2.5937 3.8900 3.8803 4.3716 3.8077 3.8014 2.5999 3.8163 3.1433 1.7830 1.7854 4.1230 4.1709 4.6960
H16 2.7910 2.2079 2.7851 3.5161 1.1018 3.2767 3.4831 4.4049 3.8055 2.5912 3.1325 3.8162 4.3790 3.7996 1.7830 1.7803 4.9666 4.3202 5.1490
H17 2.7907 2.1905 3.4853 2.7865 1.1019 3.9023 4.4287 5.2895 3.8046 3.1484 2.5788 3.1424 3.7996 2.5731 1.7854 1.7803 5.7254 5.5290 5.9322
H18 5.7447 4.4433 3.2698 4.7214 4.7205 2.0389 3.7298 1.0970 5.9526 5.9516 6.6060 4.1246 4.9676 5.7265 4.1230 4.9666 5.7254 1.8073 1.8071
H19 5.0724 4.1043 2.6774 4.9161 4.4303 2.1071 2.6500 1.1001 5.2827 4.9737 6.0613 4.6944 5.1448 5.9296 4.1709 4.3202 5.5290 1.8073 1.7869
H20 5.0764 4.1073 2.6818 4.4316 4.9191 2.1071 2.6579 1.1001 4.9780 5.2868 6.0650 4.1717 4.3207 5.5304 4.6960 5.1490 5.9322 1.8071 1.7869
Maximum atom distance is 6.6060Å between atoms H11 and H18.
picture of Methyl pivalate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 108.652 C1 C2 C4 110.226
C1 C2 C5 110.214 C2 C3 O6 110.995
C2 C3 O7 126.090 C3 C2 C4 109.010
C3 C2 C5 108.956 C3 O6 C8 114.935
C4 C2 C5 109.749 O6 C3 O7 122.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 111.182 C2 C1 H10 111.177
C2 C1 H11 109.849 C2 C4 H12 111.351
C2 C4 H13 111.158 C2 C4 H14 109.780
C2 C5 H15 111.344 C2 C5 H16 111.154
C2 C5 H17 109.780 O6 C8 H18 105.511
O6 C8 H19 110.677 O6 C8 H20 110.673
H9 C1 H10 107.510 H9 C1 H11 108.508
H10 C1 H11 108.519 H12 C4 H13 108.227
H12 C4 H14 108.436 H13 C4 H14 107.776
H15 C5 H16 108.235 H15 C5 H17 108.436
H16 C5 H17 107.779 H18 C8 H19 110.696
H18 C8 H20 110.672 H19 C8 H20 108.608

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