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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

B1B95/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9327 1.1525 -0.0014   -1.9443 -1.1328 -0.0015
C2 -0.9996 -0.0845 -0.0000   -0.9987 0.0946 -0.0001
C3 0.4876 0.4149 -0.0004   0.4834 -0.4198 -0.0004
C4 -1.2405 -0.9466 -1.2699   -1.2308 0.9591 -1.2698
C5 -1.2404 -0.9435 1.2719   -1.2308 0.9560 1.2719
O6 1.3567 -0.7081 -0.0002   1.3638 0.6944 -0.0002
O7 0.8934 1.5892 -0.0002   0.8772 -1.5981 -0.0003
C8 2.7515 -0.2591 0.0000   2.7540 0.2312 0.0001
H9 -1.7540 1.7680 -0.8911   -1.7718 -1.7500 -0.8913
H10 -1.7534 1.7703 0.8865   -1.7713 -1.7525 0.8864
H11 -2.9817 0.8324 -0.0007   -2.9900 -0.8021 -0.0008
H12 -0.5461 -1.7952 -1.2902   -0.5279 1.8007 -1.2901
H13 -1.0919 -0.3498 -2.1783   -1.0882 0.3609 -2.1783
H14 -2.2678 -1.3318 -1.2722   -2.2542 1.3548 -1.2722
H15 -0.5460 -1.7921 1.2942   -0.5279 1.7975 1.2942
H16 -1.0917 -0.3445 2.1789   -1.0882 0.3555 2.1789
H17 -2.2677 -1.3288 1.2753   -2.2542 1.3516 1.2753
H18 3.3713 -1.1706 0.0046   3.3830 1.1364 0.0047
H19 2.9854 0.3495 0.8930   2.9816 -0.3798 0.8930
H20 2.9879 0.3421 -0.8972   2.9843 -0.3723 -0.8972
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 1.5495 2.5302 2.5483 2.5483 3.7792 2.8597 4.8923 1.0965 1.0965 1.0968 3.5032 2.7754 2.8105 3.5032 2.7753 2.8105 5.7905 5.0628 5.0668
C2 1.5495 1.5688 1.5536 1.5536 2.4374 2.5267 3.7551 2.1897 2.1896 2.1839 2.1901 2.1963 2.1869 2.1901 2.1963 2.1870 4.5038 4.1068 4.1094
C3 2.5302 1.5688 2.5400 2.5397 1.4200 1.2424 2.3621 2.7657 2.7651 3.4944 2.7598 2.7969 3.5016 2.7596 2.7965 3.5014 3.2908 2.6535 2.6573
C4 2.5483 1.5536 2.5400 2.5417 2.9007 3.5490 4.2452 2.7885 3.5063 2.7941 1.0967 1.0971 1.0972 2.7877 3.5041 2.7711 4.7899 4.9209 4.4361
C5 2.5483 1.5536 2.5397 2.5417 2.9015 3.5477 4.2452 3.5064 2.7887 2.7938 2.7877 3.5041 2.7710 1.0967 1.0971 1.0972 4.7881 4.4354 4.9231
O6 3.7792 2.4374 1.4200 2.9007 2.9015 2.3436 1.4653 4.0744 4.0745 4.6038 2.5429 3.2966 3.8915 2.5438 3.2978 3.8921 2.0670 2.1375 2.1374
O7 2.8597 2.5267 1.2424 3.5490 3.5477 2.3436 2.6208 2.7990 2.7972 3.9484 3.8974 3.5277 4.4881 3.8962 3.5254 4.4871 3.7089 2.5905 2.5975
C8 4.8923 3.7551 2.3621 4.2452 4.2452 1.4653 2.6208 5.0202 5.0198 5.8362 3.8598 4.4187 5.2880 3.8599 4.4187 5.2880 1.1022 1.1056 1.1056
H9 1.0965 2.1897 2.7657 2.7885 3.5064 4.0744 2.7990 5.0202 1.7776 1.7820 3.7834 2.5651 3.1651 4.3484 3.7850 3.8141 5.9755 5.2590 4.9517
H10 1.0965 2.1896 2.7651 3.5063 2.7887 4.0745 2.7972 5.0198 1.7776 1.7820 4.3484 3.7849 3.8142 3.7835 2.5653 3.1655 5.9740 4.9472 5.2632
H11 1.0968 2.1839 3.4944 2.7941 2.7938 4.6038 3.9484 5.8362 1.7820 1.7820 3.8078 3.1163 2.6096 3.8075 3.1157 2.6093 6.6613 6.0529 6.0565
H12 3.5032 2.1901 2.7598 1.0967 2.7877 2.5429 3.8974 3.8598 3.7834 4.3484 3.8078 1.7821 1.7831 2.5843 3.7995 3.1246 4.1729 4.6730 4.1487
H13 2.7754 2.1963 2.7969 1.0971 3.5041 3.2966 3.5277 4.4187 2.5651 3.7849 3.1163 1.7821 1.7800 3.7995 4.3572 3.7774 5.0358 5.1522 4.3318
H14 2.8105 2.1869 3.5016 1.0972 2.7710 3.8915 4.4881 5.2880 3.1651 3.8142 2.6096 1.7831 1.7800 3.1245 3.7773 2.5475 5.7841 5.9254 5.5286
H15 3.5032 2.1901 2.7596 2.7877 1.0967 2.5438 3.8962 3.8599 4.3484 3.7835 3.8075 2.5843 3.7995 3.1245 1.7821 1.7830 4.1707 4.1495 4.6740
H16 2.7753 2.1963 2.7965 3.5041 1.0971 3.2978 3.5254 4.4187 3.7850 2.5653 3.1157 3.7995 4.3572 3.7773 1.7821 1.7800 5.0327 4.3310 5.1553
H17 2.8105 2.1870 3.5014 2.7711 1.0972 3.8921 4.4871 5.2880 3.8141 3.1655 2.6093 3.1246 3.7774 2.5475 1.7830 1.7800 5.7826 5.5279 5.9273
H18 5.7905 4.5038 3.2908 4.7899 4.7881 2.0670 3.7089 1.1022 5.9755 5.9740 6.6613 4.1729 5.0358 5.7841 4.1707 5.0327 5.7826 1.8024 1.8023
H19 5.0628 4.1068 2.6535 4.9209 4.4354 2.1375 2.5905 1.1056 5.2590 4.9472 6.0529 4.6730 5.1522 5.9254 4.1495 4.3310 5.5279 1.8024 1.7902
H20 5.0668 4.1094 2.6573 4.4361 4.9231 2.1374 2.5975 1.1056 4.9517 5.2632 6.0565 4.1487 4.3318 5.5286 4.6740 5.1553 5.9273 1.8023 1.7902
Maximum atom distance is 6.6613Å 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 108.469 C1 C2 C4 110.418
C1 C2 C5 110.414 C2 C3 O6 109.174
C2 C3 O7 127.625 C3 C2 C4 108.872
C3 C2 C5 108.853 C3 O6 C8 109.891
C4 C2 C5 109.772 O6 C3 O7 123.201
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 110.528 C2 C1 H10 110.524
C2 C1 H11 110.058 C2 C4 H12 110.263
C2 C4 H13 110.729 C2 C4 H14 109.987
C2 C5 H15 110.263 C2 C5 H16 110.728
C2 C5 H17 109.988 O6 C8 H18 106.373
O6 C8 H19 111.727 O6 C8 H20 111.716
H9 C1 H10 108.308 H9 C1 H11 108.681
H10 C1 H11 108.684 H12 C4 H13 108.651
H12 C4 H14 108.729 H13 C4 H14 108.428
H15 C5 H16 108.652 H15 C5 H17 108.728
H16 C5 H17 108.428 H18 C8 H19 109.446
H18 C8 H20 109.436 H19 C8 H20 108.111

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