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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

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9064 1.1193 -0.0006   -1.9183 -1.0987 -0.0006
C2 -0.9683 -0.0920 -0.0000   -0.9672 0.1024 -0.0000
C3 0.4780 0.3978 -0.0001   0.4737 -0.4029 -0.0001
C4 -1.2052 -0.9434 -1.2605   -1.1950 0.9564 -1.2605
C5 -1.2053 -0.9424 1.2612   -1.1951 0.9553 1.2612
O6 1.3528 -0.6026 -0.0001   1.3592 0.5880 -0.0000
O7 0.8141 1.5401 -0.0001   0.7974 -1.5488 -0.0001
C8 2.7291 -0.2548 -0.0000   2.7316 0.2254 0.0000
H9 -1.7488 1.7414 -0.8794   -1.7674 -1.7225 -0.8795
H10 -1.7488 1.7421 0.8778   -1.7675 -1.7232 0.8777
H11 -2.9420 0.7780 -0.0005   -2.9502 -0.7462 -0.0005
H12 -0.5696 -1.8260 -1.2717   -0.5499 1.8320 -1.2716
H13 -1.0097 -0.3676 -2.1662   -1.0057 0.3786 -2.1662
H14 -2.2452 -1.2689 -1.2901   -2.2314 1.2930 -1.2901
H15 -0.5697 -1.8249 1.2732   -0.5500 1.8309 1.2732
H16 -1.0099 -0.3658 2.1664   -1.0060 0.3766 2.1664
H17 -2.2453 -1.2679 1.2909   -2.2315 1.2919 1.2909
H18 3.2706 -1.1947 -0.0001   3.2833 1.1595 0.0000
H19 2.9761 0.3237 0.8858   2.9724 -0.3558 0.8859
H20 2.9761 0.3239 -0.8857   2.9724 -0.3559 -0.8857
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 1.5322 2.4912 2.5168 2.5168 3.6861 2.7528 4.8348 1.0882 1.0882 1.0904 3.4753 2.7758 2.7352 3.4753 2.7758 2.7352 5.6706 5.0256 5.0254
C2 1.5322 1.5269 1.5395 1.5395 2.3766 2.4167 3.7009 2.1781 2.1781 2.1569 2.1869 2.1841 2.1633 2.1869 2.1841 2.1633 4.3799 4.0639 4.0639
C3 2.4912 1.5269 2.4941 2.4940 1.3289 1.1908 2.3438 2.7454 2.7453 3.4410 2.7676 2.7370 3.4435 2.7674 2.7369 3.4434 3.2148 2.6516 2.6515
C4 2.5168 1.5395 2.4941 2.5217 2.8720 3.4401 4.1883 2.7657 3.4757 2.7509 1.0876 1.0909 1.0901 2.7569 3.4808 2.7743 4.6567 4.8678 4.3852
C5 2.5168 1.5395 2.4940 2.5217 2.8723 3.4397 4.1884 3.4757 2.7657 2.7509 2.7569 3.4808 2.7744 1.0876 1.0909 1.0901 4.6570 4.3849 4.8679
O6 3.6861 2.3766 1.3289 2.8720 2.8723 2.2094 1.4195 3.9859 3.9861 4.5112 2.6095 3.2139 3.8799 2.6098 3.2144 3.8801 2.0071 2.0683 2.0683
O7 2.7528 2.4167 1.1908 3.4401 3.4397 2.2094 2.6247 2.7170 2.7166 3.8326 3.8552 3.4144 4.3490 3.8547 3.4137 4.3487 3.6761 2.6341 2.6340
C8 4.8348 3.7009 2.3438 4.1883 4.1884 1.4195 2.6247 4.9809 4.9810 5.7643 3.8687 4.3225 5.2379 3.8688 4.3227 5.2380 1.0848 1.0865 1.0865
H9 1.0882 2.1781 2.7454 2.7657 3.4757 3.9859 2.7170 4.9809 1.7573 1.7676 3.7776 2.5788 3.0785 4.3292 3.7767 3.7434 5.8812 5.2393 4.9329
H10 1.0882 2.1781 2.7453 3.4757 2.7657 3.9861 2.7166 4.9810 1.7573 1.7676 4.3292 3.7767 3.7433 3.7776 2.5787 3.0785 5.8814 4.9332 5.2389
H11 1.0904 2.1569 3.4410 2.7509 2.7509 4.5112 3.8326 5.7643 1.7676 1.7676 3.7449 3.1203 2.5176 3.7450 3.1203 2.5176 6.5182 6.0012 6.0011
H12 3.4753 2.1869 2.7676 1.0876 2.7569 2.6095 3.8552 3.8687 3.7776 4.3292 3.7449 1.7666 1.7658 2.5448 3.7612 3.1123 4.0942 4.6742 4.1645
H13 2.7758 2.1841 2.7370 1.0909 3.4808 3.2139 3.4144 4.3225 2.5788 3.7767 3.1203 1.7666 1.7625 3.7612 4.3327 3.7801 4.8680 5.0675 4.2432
H14 2.7352 2.1633 3.4435 1.0901 2.7744 3.8799 4.3490 5.2379 3.0785 3.7433 2.5176 1.7658 1.7625 3.1123 3.7801 2.5810 5.6651 5.8764 5.4738
H15 3.4753 2.1869 2.7674 2.7569 1.0876 2.6098 3.8547 3.8688 4.3292 3.7776 3.7450 2.5448 3.7612 3.1123 1.7666 1.7658 4.0946 4.1640 4.6744
H16 2.7758 2.1841 2.7369 3.4808 1.0909 3.2144 3.4137 4.3227 3.7767 2.5787 3.1203 3.7612 4.3327 3.7801 1.7666 1.7625 4.8687 4.2431 5.0675
H17 2.7352 2.1633 3.4434 2.7743 1.0901 3.8801 4.3487 5.2380 3.7434 3.0785 2.5176 3.1123 3.7801 2.5810 1.7658 1.7625 5.6654 5.4735 5.8766
H18 5.6706 4.3799 3.2148 4.6567 4.6570 2.0071 3.6761 1.0848 5.8812 5.8814 6.5182 4.0942 4.8680 5.6651 4.0946 4.8687 5.6654 1.7825 1.7825
H19 5.0256 4.0639 2.6516 4.8678 4.3849 2.0683 2.6341 1.0865 5.2393 4.9332 6.0012 4.6742 5.0675 5.8764 4.1640 4.2431 5.4735 1.7825 1.7716
H20 5.0254 4.0639 2.6515 4.3852 4.8679 2.0683 2.6340 1.0865 4.9329 5.2389 6.0011 4.1645 4.2432 5.4738 4.6744 5.0675 5.8766 1.7825 1.7716
Maximum atom distance is 6.5182Å 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 109.046 C1 C2 C4 110.044
C1 C2 C5 110.043 C2 C3 O6 112.460
C2 C3 O7 125.104 C3 C2 C4 108.854
C3 C2 C5 108.847 C3 O6 C8 116.987
C4 C2 C5 109.976 O6 C3 O7 122.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 111.318 C2 C1 H10 111.318
C2 C1 H11 109.511 C2 C4 H12 111.544
C2 C4 H13 111.119 C2 C4 H14 109.520
C2 C5 H15 111.544 C2 C5 H16 111.119
C2 C5 H17 109.520 O6 C8 H18 105.766
O6 C8 H19 110.543 O6 C8 H20 110.543
H9 C1 H10 107.684 H9 C1 H11 108.457
H10 C1 H11 108.458 H12 C4 H13 108.365
H12 C4 H14 108.358 H13 C4 H14 107.820
H15 C5 H16 108.366 H15 C5 H17 108.358
H16 C5 H17 107.820 H18 C8 H19 110.362
H18 C8 H20 110.362 H19 C8 H20 109.230

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