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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

CISD/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9369 1.1124 -0.0010   -1.9487 -1.0917 -0.0010
C2 -0.9819 -0.0954 -0.0000   -0.9808 0.1059 -0.0000
C3 0.4545 0.4099 -0.0002   0.4501 -0.4147 -0.0002
C4 -1.2082 -0.9573 -1.2655   -1.1979 0.9701 -1.2655
C5 -1.2083 -0.9553 1.2669   -1.1981 0.9681 1.2669
O6 1.3645 -0.6129 -0.0003   1.3710 0.5983 -0.0003
O7 0.8097 1.5875 -0.0001   0.7927 -1.5960 -0.0001
C8 2.7836 -0.2587 0.0001   2.7862 0.2290 0.0001
H9 -1.7805 1.7349 -0.8827   -1.7989 -1.7158 -0.8827
H10 -1.7805 1.7363 0.8797   -1.7990 -1.7172 0.8797
H11 -2.9702 0.7582 -0.0008   -2.9782 -0.7264 -0.0008
H12 -0.5465 -1.8227 -1.2695   -0.5270 1.8285 -1.2695
H13 -1.0257 -0.3733 -2.1712   -1.0217 0.3843 -2.1712
H14 -2.2440 -1.3036 -1.2873   -2.2300 1.3275 -1.2874
H15 -0.5466 -1.8207 1.2723   -0.5271 1.8264 1.2723
H16 -1.0259 -0.3698 2.1716   -1.0219 0.3808 2.1716
H17 -2.2441 -1.3016 1.2892   -2.2301 1.3255 1.2892
H18 3.3047 -1.2094 0.0034   3.3174 1.1741 0.0034
H19 3.0239 0.3235 0.8868   3.0202 -0.3557 0.8868
H20 3.0256 0.3181 -0.8897   3.0220 -0.3503 -0.8897
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 1.5398 2.4925 2.5325 2.5325 3.7251 2.7874 4.9156 1.0906 1.0906 1.0923 3.4868 2.7834 2.7543 3.4868 2.7834 2.7543 5.7329 5.1010 5.1037
C2 1.5398 1.5227 1.5477 1.5478 2.4028 2.4580 3.7690 2.1833 2.1833 2.1638 2.1875 2.1893 2.1702 2.1875 2.1894 2.1703 4.4290 4.1241 4.1258
C3 2.4925 1.5227 2.4970 2.4968 1.3690 1.2300 2.4232 2.7440 2.7439 3.4424 2.7565 2.7419 3.4460 2.7562 2.7416 3.4459 3.2781 2.7195 2.7222
C4 2.5325 1.5477 2.4970 2.5324 2.8876 3.4855 4.2455 2.7788 3.4907 2.7653 1.0895 1.0930 1.0924 2.7611 3.4917 2.7781 4.6947 4.9177 4.4377
C5 2.5325 1.5478 2.4968 2.5324 2.8883 3.4847 4.2456 3.4907 2.7788 2.7654 2.7612 3.4918 2.7782 1.0895 1.0930 1.0924 4.6935 4.4375 4.9192
O6 3.7251 2.4028 1.3690 2.8876 2.8883 2.2692 1.4626 4.0226 4.0230 4.5464 2.5936 3.2378 3.8929 2.5943 3.2389 3.8935 2.0299 2.1017 2.1017
O7 2.7874 2.4580 1.2300 3.4855 3.4847 2.2692 2.7027 2.7404 2.7397 3.8699 3.8833 3.4536 4.3978 3.8826 3.4521 4.3972 3.7480 2.6994 2.7042
C8 4.9156 3.7690 2.4232 4.2455 4.2456 1.4626 2.7027 5.0581 5.0582 5.8430 3.8920 4.3862 5.2940 3.8921 4.3864 5.2941 1.0841 1.0876 1.0876
H9 1.0906 2.1833 2.7440 2.7788 3.4907 4.0226 2.7404 5.0581 1.7625 1.7741 3.7854 2.5835 3.1001 4.3369 3.7853 3.7620 5.9425 5.3108 5.0106
H10 1.0906 2.1833 2.7439 3.4907 2.7788 4.0230 2.7397 5.0582 1.7625 1.7741 4.3369 3.7853 3.7619 3.7853 2.5834 3.1002 5.9418 5.0078 5.3142
H11 1.0923 2.1638 3.4424 2.7653 2.7654 4.5464 3.8699 5.8430 1.7741 1.7741 3.7610 3.1260 2.5364 3.7611 3.1261 2.5365 6.5762 6.0750 6.0773
H12 3.4868 2.1875 2.7565 1.0895 2.7612 2.5936 3.8833 3.8920 3.7854 4.3369 3.7610 1.7730 1.7752 2.5419 3.7660 3.1146 4.1023 4.6908 4.1818
H13 2.7834 2.1893 2.7419 1.0930 3.4918 3.2378 3.4536 4.3862 2.5835 3.7853 3.1260 1.7730 1.7694 3.7660 4.3428 3.7842 4.9174 5.1221 4.3051
H14 2.7543 2.1702 3.4460 1.0924 2.7782 3.8929 4.3978 5.2940 3.1001 3.7619 2.5364 1.7752 1.7694 3.1146 3.7842 2.5765 5.6977 5.9266 5.5278
H15 3.4868 2.1875 2.7562 2.7611 1.0895 2.5943 3.8826 3.8921 4.3369 3.7853 3.7611 2.5419 3.7660 3.1146 1.7730 1.7752 4.1008 4.1826 4.6914
H16 2.7834 2.1894 2.7416 3.4917 1.0930 3.2389 3.4521 4.3864 3.7853 2.5834 3.1261 3.7660 4.3428 3.7842 1.7730 1.7694 4.9153 4.3049 5.1244
H17 2.7543 2.1703 3.4459 2.7781 1.0924 3.8935 4.3972 5.2941 3.7620 3.1002 2.5365 3.1146 3.7842 2.5765 1.7752 1.7694 5.6966 5.5276 5.9280
H18 5.7329 4.4290 3.2781 4.6947 4.6935 2.0299 3.7480 1.0841 5.9425 5.9418 6.5762 4.1023 4.9174 5.6977 4.1008 4.9153 5.6966 1.7913 1.7913
H19 5.1010 4.1241 2.7195 4.9177 4.4375 2.1017 2.6994 1.0876 5.3108 5.0078 6.0750 4.6908 5.1221 5.9266 4.1826 4.3049 5.5276 1.7913 1.7765
H20 5.1037 4.1258 2.7222 4.4377 4.9192 2.1017 2.7042 1.0876 5.0106 5.3142 6.0773 4.1818 4.3051 5.5278 4.6914 5.1244 5.9280 1.7913 1.7765
Maximum atom distance is 6.5762Å 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 108.953 C1 C2 C4 110.217
C1 C2 C5 110.216 C2 C3 O6 112.280
C2 C3 O7 126.168 C3 C2 C4 108.824
C3 C2 C5 108.809 C3 O6 C8 117.647
C4 C2 C5 109.786 O6 C3 O7 121.553
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 111.053 C2 C1 H10 111.054
C2 C1 H11 109.411 C2 C4 H12 110.891
C2 C4 H13 110.831 C2 C4 H14 109.363
C2 C5 H15 110.888 C2 C5 H16 110.829
C2 C5 H17 109.363 O6 C8 H18 104.717
O6 C8 H19 110.132 O6 C8 H20 110.126
H9 C1 H10 107.809 H9 C1 H11 108.723
H10 C1 H11 108.725 H12 C4 H13 108.659
H12 C4 H14 108.905 H13 C4 H14 108.128
H15 C5 H16 108.662 H15 C5 H17 108.904
H16 C5 H17 108.129 H18 C8 H19 111.143
H18 C8 H20 111.136 H19 C8 H20 109.507

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