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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

CBS-Q


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9067 1.1195 -0.0038   -1.9183 -1.0994 -0.0039
C2 -0.9663 -0.0918 -0.0001   -0.9652 0.1020 -0.0001
C3 0.4779 0.4025 -0.0006   0.4737 -0.4075 -0.0006
C4 -1.2015 -0.9492 -1.2582   -1.1914 0.9618 -1.2582
C5 -1.2017 -0.9414 1.2634   -1.1918 0.9539 1.2634
O6 1.3502 -0.5980 -0.0007   1.3564 0.5838 -0.0006
O7 0.8128 1.5396 -0.0006   0.7966 -1.5480 -0.0006
C8 2.7234 -0.2564 0.0001   2.7260 0.2277 0.0002
H9 -1.7497 1.7389 -0.8821   -1.7679 -1.7203 -0.8822
H10 -1.7501 1.7441 0.8707   -1.7683 -1.7256 0.8706
H11 -2.9413 0.7822 -0.0031   -2.9494 -0.7512 -0.0032
H12 -0.5574 -1.8227 -1.2711   -0.5381 1.8285 -1.2710
H13 -1.0179 -0.3761 -2.1655   -1.0138 0.3869 -2.1655
H14 -2.2355 -1.2869 -1.2836   -2.2218 1.3104 -1.2835
H15 -0.5571 -1.8146 1.2819   -0.5380 1.8202 1.2820
H16 -1.0186 -0.3626 2.1671   -1.0148 0.3731 2.1671
H17 -2.2355 -1.2796 1.2905   -2.2219 1.3029 1.2905
H18 3.2616 -1.1949 0.0027   3.2740 1.1605 0.0029
H19 2.9722 0.3222 0.8820   2.9686 -0.3535 0.8821
H20 2.9740 0.3182 -0.8839   2.9705 -0.3495 -0.8839
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 1.5335 2.4901 2.5199 2.5199 3.6820 2.7517 4.8302 1.0861 1.0860 1.0882 3.4760 2.7748 2.7453 3.4761 2.7746 2.7457 5.6628 5.0223 5.0237
C2 1.5335 1.5264 1.5405 1.5406 2.3711 2.4138 3.6933 2.1779 2.1779 2.1598 2.1860 2.1846 2.1648 2.1860 2.1847 2.1650 4.3694 4.0572 4.0590
C3 2.4901 1.5264 2.4958 2.4950 1.3273 1.1854 2.3401 2.7433 2.7428 3.4403 2.7636 2.7442 3.4442 2.7625 2.7430 3.4437 3.2094 2.6470 2.6491
C4 2.5199 1.5405 2.4958 2.5216 2.8663 3.4399 4.1795 2.7690 3.4766 2.7568 1.0854 1.0887 1.0880 2.7597 3.4800 2.7702 4.6443 4.8597 4.3797
C5 2.5199 1.5406 2.4950 2.5216 2.8684 3.4367 4.1799 3.4767 2.7689 2.7570 2.7596 3.4800 2.7704 1.0854 1.0887 1.0880 4.6448 4.3776 4.8615
O6 3.6820 2.3711 1.3273 2.8663 2.8684 2.2041 1.4151 3.9809 3.9820 4.5080 2.5986 3.2161 3.8701 2.6005 3.2196 3.8715 2.0024 2.0632 2.0631
O7 2.7517 2.4138 1.1854 3.4399 3.4367 2.2041 2.6222 2.7172 2.7147 3.8297 3.8466 3.4217 4.3505 3.8434 3.4163 4.3481 3.6707 2.6313 2.6349
C8 4.8302 3.6933 2.3401 4.1795 4.1799 1.4151 2.6222 4.9768 4.9771 5.7591 3.8513 4.3245 5.2250 3.8513 4.3255 5.2252 1.0819 1.0837 1.0837
H9 1.0861 2.1779 2.7433 2.7690 3.4767 3.9809 2.7172 4.9768 1.7528 1.7628 3.7759 2.5799 3.0907 4.3280 3.7747 3.7506 5.8739 5.2360 4.9328
H10 1.0860 2.1779 2.7428 3.4766 2.7689 3.9820 2.7147 4.9771 1.7528 1.7629 4.3280 3.7749 3.7501 3.7757 2.5795 3.0910 5.8743 4.9317 5.2373
H11 1.0882 2.1598 3.4403 2.7568 2.7570 4.5080 3.8297 5.7591 1.7628 1.7629 3.7518 3.1173 2.5336 3.7522 3.1172 2.5343 6.5103 5.9970 5.9985
H12 3.4760 2.1860 2.7636 1.0854 2.7596 2.5986 3.8466 3.8513 3.7759 4.3280 3.7518 1.7620 1.7616 2.5530 3.7638 3.1101 4.0745 4.6577 4.1478
H13 2.7748 2.1846 2.7442 1.0887 3.4800 3.2161 3.4217 4.3245 2.5799 3.7749 3.1173 1.7620 1.7578 3.7638 4.3327 3.7740 4.8668 5.0691 4.2497
H14 2.7453 2.1648 3.4442 1.0880 2.7704 3.8701 4.3505 5.2250 3.0907 3.7501 2.5336 1.7616 1.7578 3.1108 3.7739 2.5741 5.6463 5.8650 5.4658
H15 3.4761 2.1860 2.7625 2.7597 1.0854 2.6005 3.8434 3.8513 4.3280 3.7757 3.7522 2.5530 3.7638 3.1108 1.7621 1.7616 4.0747 4.1451 4.6592
H16 2.7746 2.1847 2.7430 3.4800 1.0887 3.2196 3.4163 4.3255 3.7747 2.5795 3.1172 3.7638 4.3327 3.7739 1.7621 1.7579 4.8680 4.2482 5.0709
H17 2.7457 2.1650 3.4437 2.7702 1.0880 3.8715 4.3481 5.2252 3.7506 3.0910 2.5343 3.1101 3.7740 2.5741 1.7616 1.7579 5.6465 5.4637 5.8668
H18 5.6628 4.3694 3.2094 4.6443 4.6448 2.0024 3.6707 1.0819 5.8739 5.8743 6.5103 4.0745 4.8668 5.6463 4.0747 4.8680 5.6465 1.7772 1.7772
H19 5.0223 4.0572 2.6470 4.8597 4.3776 2.0632 2.6313 1.0837 5.2360 4.9317 5.9970 4.6577 5.0691 5.8650 4.1451 4.2482 5.4637 1.7772 1.7659
H20 5.0237 4.0590 2.6491 4.3797 4.8615 2.0631 2.6349 1.0837 4.9328 5.2373 5.9985 4.1478 4.2497 5.4658 4.6592 5.0709 5.8668 1.7772 1.7659
Maximum atom distance is 6.5103Å 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 108.930 C1 C2 C4 110.119
C1 C2 C5 110.115 C2 C3 O6 112.189
C2 C3 O7 125.303 C3 C2 C4 108.930
C3 C2 C5 108.871 C3 O6 C8 117.113
C4 C2 C5 109.845 O6 C3 O7 122.507
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 111.336 C2 C1 H10 111.339
C2 C1 H11 109.769 C2 C4 H12 111.529
C2 C4 H13 111.218 C2 C4 H14 109.691
C2 C5 H15 111.522 C2 C5 H16 111.214
C2 C5 H17 109.696 O6 C8 H18 105.862
O6 C8 H19 110.615 O6 C8 H20 110.607
H9 C1 H10 107.600 H9 C1 H11 108.341
H10 C1 H11 108.348 H12 C4 H13 108.275
H12 C4 H14 108.291 H13 C4 H14 107.713
H15 C5 H16 108.281 H15 C5 H17 108.288
H16 C5 H17 107.716 H18 C8 H19 110.305
H18 C8 H20 110.298 H19 C8 H20 109.126

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