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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

MP2/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9065 1.1295 -0.0082   -1.9181 -1.1096 -0.0082
C2 -0.9739 -0.0879 -0.0002   -0.9729 0.0980 -0.0002
C3 0.4727 0.3962 -0.0011   0.4685 -0.4011 -0.0011
C4 -1.2133 -0.9493 -1.2555   -1.2033 0.9619 -1.2555
C5 -1.2144 -0.9333 1.2660   -1.2047 0.9459 1.2660
O6 1.3467 -0.6514 -0.0010   1.3534 0.6374 -0.0010
O7 0.8388 1.5639 -0.0010   0.8224 -1.5726 -0.0011
C8 2.7387 -0.2518 0.0001   2.7411 0.2232 0.0002
H9 -1.7394 1.7503 -0.9014   -1.7575 -1.7321 -0.9014
H10 -1.7404 1.7613 0.8774   -1.7587 -1.7431 0.8773
H11 -2.9536 0.7857 -0.0068   -2.9616 -0.7549 -0.0068
H12 -0.5661 -1.8385 -1.2560   -0.5469 1.8444 -1.2559
H13 -1.0176 -0.3709 -2.1735   -1.0137 0.3815 -2.1735
H14 -2.2653 -1.2785 -1.2759   -2.2519 1.3020 -1.2759
H15 -0.5666 -1.8220 1.2785   -0.5476 1.8278 1.2785
H16 -1.0204 -0.3430 2.1767   -1.0168 0.3536 2.1766
H17 -2.2663 -1.2630 1.2892   -2.2530 1.2866 1.2892
H18 3.3056 -1.1894 0.0023   3.3178 1.1549 0.0024
H19 2.9622 0.3451 0.8952   2.9584 -0.3759 0.8953
H20 2.9645 0.3421 -0.8964   2.9607 -0.3729 -0.8964
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 2.4896 2.5214 2.5214 3.7087 2.7794 4.8462 1.1005 1.1005 1.1021 3.4875 2.7803 2.7448 3.4875 2.7797 2.7453 5.7047 5.0135 5.0135
C2 1.5335 1.5254 1.5412 1.5413 2.3880 2.4524 3.7162 2.1856 2.1857 2.1639 2.1928 2.1921 2.1709 2.1928 2.1922 2.1711 4.4190 4.0598 4.0618
C3 2.4896 1.5254 2.4952 2.4938 1.3643 1.2238 2.3568 2.7455 2.7447 3.4484 2.7655 2.7439 3.4535 2.7637 2.7419 3.4525 3.2465 2.6464 2.6483
C4 2.5214 1.5412 2.4952 2.5215 2.8663 3.4786 4.2049 2.7731 3.4892 2.7565 1.0998 1.1025 1.1026 2.7570 3.4906 2.7718 4.6968 4.8719 4.3874
C5 2.5214 1.5413 2.4938 2.5215 2.8712 3.4723 4.2064 3.4892 2.7728 2.7567 2.7568 3.4907 2.7721 1.0999 1.1025 1.1026 4.7004 4.3836 4.8750
O6 3.7087 2.3880 1.3643 2.8663 2.8712 2.2728 1.4482 4.0128 4.0154 4.5341 2.5774 3.2231 3.8814 2.5823 3.2312 3.8849 2.0315 2.0991 2.0990
O7 2.7794 2.4524 1.2238 3.4786 3.4723 2.2728 2.6280 2.7372 2.7318 3.8714 3.8891 3.4510 4.3977 3.8829 3.4402 4.3929 3.6968 2.6073 2.6102
C8 4.8462 3.7162 2.3568 4.2049 4.2064 1.4482 2.6280 4.9874 4.9884 5.7861 3.8752 4.3415 5.2652 3.8762 4.3447 5.2663 1.0957 1.0988 1.0988
H9 1.1005 2.1856 2.7455 2.7731 3.4892 4.0128 2.7372 4.9874 1.7788 1.7903 3.7924 2.5766 3.0968 4.3461 3.7912 3.7625 5.9086 5.2257 4.9101
H10 1.1005 2.1857 2.7447 3.4892 2.7728 4.0154 2.7318 4.9884 1.7788 1.7903 4.3462 3.7917 3.7620 3.7920 2.5758 3.0972 5.9106 4.9113 5.2246
H11 1.1021 2.1639 3.4484 2.7565 2.7567 4.5341 3.8714 5.7861 1.7903 1.7903 3.7613 3.1274 2.5190 3.7617 3.1271 2.5198 6.5635 6.0004 6.0010
H12 3.4875 2.1928 2.7655 1.0998 2.7568 2.5774 3.8891 3.8752 3.7924 4.3462 3.7613 1.7888 1.7893 2.5345 3.7717 3.1144 4.1225 4.6738 4.1652
H13 2.7803 2.1921 2.7439 1.1025 3.4907 3.2231 3.4510 4.3415 2.5766 3.7917 3.1274 1.7888 1.7850 3.7717 4.3503 3.7875 4.9086 5.0763 4.2422
H14 2.7448 2.1709 3.4535 1.1026 2.7721 3.8814 4.3977 5.2652 3.0968 3.7620 2.5190 1.7893 1.7850 3.1155 3.7875 2.5651 5.7164 5.8887 5.4882
H15 3.4875 2.1928 2.7637 2.7570 1.0999 2.5823 3.8829 3.8762 4.3461 3.7920 3.7617 2.5345 3.7717 3.1155 1.7889 1.7893 4.1259 4.1588 4.6778
H16 2.7797 2.1922 2.7419 3.4906 1.1025 3.2312 3.4402 4.3447 3.7912 2.5758 3.1271 3.7717 4.3503 3.7875 1.7889 1.7850 4.9151 4.2399 5.0786
H17 2.7453 2.1711 3.4525 2.7718 1.1026 3.8849 4.3929 5.2663 3.7625 3.0972 2.5198 3.1144 3.7875 2.5651 1.7893 1.7850 5.7191 5.4843 5.8918
H18 5.7047 4.4190 3.2465 4.6968 4.7004 2.0315 3.6968 1.0957 5.9086 5.9106 6.5635 4.1225 4.9086 5.7164 4.1259 4.9151 5.7191 1.8083 1.8082
H19 5.0135 4.0598 2.6464 4.8719 4.3836 2.0991 2.6073 1.0988 5.2257 4.9113 6.0004 4.6738 5.0763 5.8887 4.1588 4.2399 5.4843 1.8083 1.7917
H20 5.0135 4.0618 2.6483 4.3874 4.8750 2.0990 2.6102 1.0988 4.9101 5.2246 6.0010 4.1652 4.2422 5.4882 4.6778 5.0786 5.8918 1.8082 1.7917
Maximum atom distance is 6.5635Å 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 108.955 C1 C2 C4 110.179
C1 C2 C5 110.169 C2 C3 O6 111.337
C2 C3 O7 125.907 C3 C2 C4 108.916
C3 C2 C5 108.817 C3 O6 C8 113.819
C4 C2 C5 109.772 O6 C3 O7 122.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H9 111.084 C2 C1 H10 111.088
C2 C1 H11 109.282 C2 C4 H12 111.153
C2 C4 H13 110.944 C2 C4 H14 109.279
C2 C5 H15 111.141 C2 C5 H16 110.940
C2 C5 H17 109.285 O6 C8 H18 105.141
O6 C8 H19 110.246 O6 C8 H20 110.242
H9 C1 H10 107.837 H9 C1 H11 108.738
H10 C1 H11 108.748 H12 C4 H13 108.626
H12 C4 H14 108.666 H13 C4 H14 108.093
H15 C5 H16 108.635 H15 C5 H17 108.663
H16 C5 H17 108.098 H18 C8 H19 110.971
H18 C8 H20 110.964 H19 C8 H20 109.229

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