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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

B3PW91/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9304 1.1140 -0.0003   -1.9188 -1.1338 -0.0003
C2 -0.9840 -0.0903 -0.0000   -0.9848 0.0801 -0.0000
C3 0.4465 0.4198 -0.0001   0.4508 -0.4152 -0.0001
C4 -1.1892 -0.9557 -1.2612   -1.1989 0.9434 -1.2612
C5 -1.1892 -0.9550 1.2617   -1.1989 0.9427 1.2617
O6 1.3326 -0.6396 -0.0001   1.3260 0.6533 -0.0001
O7 0.8230 1.5866 -0.0000   0.8393 -1.5780 -0.0001
C8 2.7513 -0.2516 0.0001   2.7486 0.2799 0.0001
H9 -1.7604 1.7348 -0.8863   -1.7424 -1.7528 -0.8863
H10 -1.7603 1.7353 0.8852   -1.7423 -1.7533 0.8852
H11 -2.9704 0.7683 -0.0002   -2.9623 -0.7988 -0.0002
H12 -0.4671 -1.7769 -1.2717   -0.4854 1.7720 -1.2717
H13 -1.0565 -0.3532 -2.1683   -1.0601 0.3423 -2.1683
H14 -2.2062 -1.3659 -1.2620   -2.2202 1.3431 -1.2620
H15 -0.4671 -1.7762 1.2727   -0.4854 1.7712 1.2727
H16 -1.0566 -0.3519 2.1684   -1.0601 0.3410 2.1684
H17 -2.2062 -1.3652 1.2627   -2.2202 1.3424 1.2627
H18 3.2986 -1.1939 0.0065   3.2862 1.2278 0.0065
H19 2.9866 0.3462 0.8850   2.9900 -0.3154 0.8850
H20 2.9897 0.3353 -0.8913   2.9930 -0.3045 -0.8913
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 1.5317 2.4762 2.5344 2.5344 3.7043 2.7936 4.8768 1.0951 1.0951 1.0959 3.4806 2.7597 2.7960 3.4806 2.7597 2.7960 5.7157 5.0547 5.0604
C2 1.5317 1.5187 1.5433 1.5433 2.3808 2.4651 3.7387 2.1724 2.1723 2.1640 2.1746 2.1853 2.1711 2.1747 2.1853 2.1711 4.4225 4.0914 4.0946
C3 2.4762 1.5187 2.4815 2.4815 1.3811 1.2259 2.4006 2.7175 2.7174 3.4346 2.6977 2.7491 3.4378 2.6976 2.7491 3.4378 3.2770 2.6909 2.6962
C4 2.5344 1.5433 2.4815 2.5229 2.8372 3.4789 4.1969 2.7759 3.4893 2.7812 1.0935 1.0970 1.0967 2.7596 3.4849 2.7518 4.6695 4.8722 4.3894
C5 2.5344 1.5433 2.4815 2.5229 2.8374 3.4786 4.1969 3.4893 2.7759 2.7811 2.7596 3.4849 2.7518 1.0935 1.0970 1.0967 4.6661 4.3900 4.8748
O6 3.7043 2.3808 1.3811 2.8372 2.8374 2.2837 1.4708 3.9987 3.9987 4.5274 2.4799 3.2390 3.8267 2.4801 3.2393 3.8268 2.0427 2.1192 2.1191
O7 2.7936 2.4651 1.2259 3.4789 3.4786 2.2837 2.6641 2.7352 2.7348 3.8806 3.8203 3.4636 4.4143 3.8200 3.4630 4.4140 3.7228 2.6463 2.6560
C8 4.8768 3.7387 2.4006 4.1969 4.1969 1.4708 2.6641 5.0087 5.0086 5.8118 3.7818 4.3831 5.2356 3.7818 4.3831 5.2356 1.0897 1.0936 1.0936
H9 1.0951 2.1724 2.7175 2.7759 3.4893 3.9987 2.7352 5.0087 1.7715 1.7842 3.7620 2.5492 3.1550 4.3198 3.7657 3.7983 5.9133 5.2535 4.9520
H10 1.0951 2.1723 2.7174 3.4893 2.7759 3.9987 2.7348 5.0086 1.7715 1.7842 4.3197 3.7657 3.7983 3.7620 2.5491 3.1551 5.9114 4.9460 5.2610
H11 1.0959 2.1640 3.4346 2.7812 2.7811 4.5274 3.8806 5.8118 1.7842 1.7842 3.7896 3.1018 2.5944 3.7895 3.1016 2.5943 6.5689 6.0372 6.0419
H12 3.4806 2.1746 2.6977 1.0935 2.7596 2.4799 3.8203 3.7818 3.7620 4.3197 3.7896 1.7827 1.7870 2.5445 3.7699 3.1012 4.0193 4.5921 4.0689
H13 2.7597 2.1853 2.7491 1.0970 3.4849 3.2390 3.4636 4.3831 2.5492 3.7657 3.1018 1.7827 1.7801 3.7699 4.3366 3.7573 4.9400 5.1146 4.2985
H14 2.7960 2.1711 3.4378 1.0967 2.7518 3.8267 4.4143 5.2356 3.1550 3.7983 2.5944 1.7870 1.7801 3.1012 3.7573 2.5247 5.6517 5.8742 5.4799
H15 3.4806 2.1747 2.6976 2.7596 1.0935 2.4801 3.8200 3.7818 4.3198 3.7620 3.7895 2.5445 3.7699 3.1012 1.7827 1.7870 4.0154 4.0722 4.5925
H16 2.7597 2.1853 2.7491 3.4849 1.0970 3.2393 3.4630 4.3831 3.7657 2.5491 3.1016 3.7699 4.3366 3.7573 1.7827 1.7801 4.9346 4.2991 5.1192
H17 2.7960 2.1711 3.4378 2.7518 1.0967 3.8268 4.4140 5.2356 3.7983 3.1551 2.5943 3.1012 3.7573 2.5247 1.7870 1.7801 5.6490 5.4806 5.8762
H18 5.7157 4.4225 3.2770 4.6695 4.6661 2.0427 3.7228 1.0897 5.9133 5.9114 6.5689 4.0193 4.9400 5.6517 4.0154 4.9346 5.6490 1.8002 1.8000
H19 5.0547 4.0914 2.6909 4.8722 4.3900 2.1192 2.6463 1.0936 5.2535 4.9460 6.0372 4.5921 5.1146 5.8742 4.0722 4.2991 5.4806 1.8002 1.7764
H20 5.0604 4.0946 2.6962 4.3894 4.8748 2.1191 2.6560 1.0936 4.9520 5.2610 6.0419 4.0689 4.2985 5.4799 4.5925 5.1192 5.8762 1.8000 1.7764
Maximum atom distance is 6.5689Å 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 108.536 C1 C2 C4 111.014
C1 C2 C5 111.011 C2 C3 O6 110.283
C2 C3 O7 127.512 C3 C2 C4 108.273
C3 C2 C5 108.270 C3 O6 C8 114.616
C4 C2 C5 109.648 O6 C3 O7 122.206
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 110.485 C2 C1 H10 110.484
C2 C1 H11 109.774 C2 C4 H12 109.949
C2 C4 H13 110.588 C2 C4 H14 109.490
C2 C5 H15 109.948 C2 C5 H16 110.586
C2 C5 H17 109.490 O6 C8 H18 104.857
O6 C8 H19 110.601 O6 C8 H20 110.596
H9 C1 H10 107.970 H9 C1 H11 109.042
H10 C1 H11 109.043 H12 C4 H13 108.947
H12 C4 H14 109.359 H13 C4 H14 108.479
H15 C5 H16 108.948 H15 C5 H17 109.359
H16 C5 H17 108.480 H18 C8 H19 111.088
H18 C8 H20 111.066 H19 C8 H20 108.619

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