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Geometry for C5H10O (2-methylbutyraldehyde) 1A C1

1910171554
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 INChIKey=BYGQBDHUGHBGMD-RXMQYKEDSA-N

CCD/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3722 -0.6926 0.2183   1.3657 -0.7050 0.2193
C2 -0.0843 0.0759 0.4055   0.0874 0.0798 0.4041
C3 1.0449 -0.6874 -0.3038   -1.0540 -0.6795 -0.2900
C4 2.4367 -0.1447 0.0077   -2.4381 -0.1178 0.0223
C5 -0.2245 1.5221 -0.0486   0.2408 1.5189 -0.0681
O6 -2.3816 -0.2471 -0.2594   2.3773 -0.2763 -0.2690
H7 -1.3317 -1.7471 0.5509   1.3155 -1.7549 0.5648
H8 0.1246 0.0425 1.4822   -0.1161 0.0616 1.4822
H9 0.9991 -1.7401 -0.0132   -1.0181 -1.7291 0.0130
H10 0.8671 -0.6545 -1.3820   -0.8816 -0.6614 -1.3694
H11 3.2050 -0.7526 -0.4691   -3.2156 -0.7228 -0.4431
H12 2.5577 0.8778 -0.3471   -2.5498 0.9017 -0.3441
H13 2.6234 -0.1512 1.0828   -2.6190 -0.1094 1.0984
H14 -0.3888 1.5685 -1.1254   0.3998 1.5505 -1.1462
H15 -1.0771 1.9977 0.4322   1.1012 1.9907 0.4025
H16 0.6693 2.0959 0.1894   -0.6453 2.1052 0.1678
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5114 2.4729 3.8539 2.5087 1.2023 1.1065 2.0924 2.6027 2.7526 4.6290 4.2697 4.1237 2.8081 2.7149 3.4561
C2 1.5114 1.5365 2.5618 1.5223 2.4132 2.2137 1.0973 2.1557 2.1526 3.5030 2.8618 2.8003 2.1597 2.1632 2.1668
C3 2.4729 1.5365 1.5260 2.5609 3.4550 2.7389 2.1376 1.0931 1.0933 2.1674 2.1772 2.1683 2.7963 3.5006 2.8515
C4 3.8539 2.5618 1.5260 3.1406 4.8268 4.1308 2.7487 2.1477 2.1575 1.0895 1.0891 1.0912 3.4932 4.1372 2.8596
C5 2.5087 1.5223 2.5609 3.1406 2.7978 3.5033 2.1574 3.4843 2.7761 4.1367 2.8713 3.4914 1.0902 1.0883 1.0884
O6 1.2023 2.4132 3.4550 4.8268 2.7978 2.0023 3.0656 3.7039 3.4612 5.6133 5.0665 5.1827 2.8315 2.6868 3.8728
H7 1.1065 2.2137 2.7389 4.1308 3.5033 2.0023 2.4881 2.3981 3.1248 4.7551 4.7774 4.2979 3.8330 3.7553 4.3478
H8 2.0924 1.0973 2.1376 2.7487 2.1574 3.0656 2.4881 2.4857 3.0398 3.7321 3.1566 2.5379 3.0646 2.5237 2.4868
H9 2.6027 2.1557 1.0931 2.1477 3.4843 3.7039 2.3981 2.4857 1.7520 2.4595 3.0650 2.5228 3.7563 4.2989 3.8555
H10 2.7526 2.1526 1.0933 2.1575 2.7761 3.4612 3.1248 3.0398 1.7520 2.5118 2.5054 3.0681 2.5660 3.7556 3.1738
H11 4.6290 3.5030 2.1674 1.0895 4.1367 5.6133 4.7551 3.7321 2.4595 2.5118 1.7584 1.7631 4.3282 5.1684 3.8701
H12 4.2697 2.8618 2.1772 1.0891 2.8713 5.0665 4.7774 3.1566 3.0650 2.5054 1.7584 1.7629 3.1248 3.8824 2.3103
H13 4.1237 2.8003 2.1683 1.0912 3.4914 5.1827 4.2979 2.5379 2.5228 3.0681 1.7631 1.7629 4.1117 4.3283 3.1090
H14 2.8081 2.1597 2.7963 3.4932 1.0902 2.8315 3.8330 3.0646 3.7563 2.5660 4.3282 3.1248 4.1117 1.7562 1.7682
H15 2.7149 2.1632 3.5006 4.1372 1.0883 2.6868 3.7553 2.5237 4.2989 3.7556 5.1684 3.8824 4.3283 1.7562 1.7659
H16 3.4561 2.1668 2.8515 2.8596 1.0884 3.8728 4.3478 2.4868 3.8555 3.1738 3.8701 2.3103 3.1090 1.7682 1.7659
Maximum atom distance is 5.6133Å between atoms O6 and H11.
picture of 2-methylbutyraldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 108.449 C1 C2 C5 111.573
C2 C1 O6 125.179 C2 C3 C4 113.543
C3 C2 C5 113.695
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.565 C2 C1 H7 114.591
C2 C3 H9 108.962 C2 C3 H10 108.706
C2 C5 H14 110.421 C2 C5 H15 110.821
C2 C5 H16 111.098 C3 C2 H8 107.331
C3 C4 H11 110.821 C3 C4 H12 111.637
C3 C4 H13 110.793 C4 C3 H9 109.055
C4 C3 H10 109.814 C5 C2 H8 109.827
O6 C1 H7 120.226 H9 C3 H10 106.520
H11 C4 H12 107.634 H11 C4 H13 107.893
H12 C4 H13 107.908 H14 C5 H15 107.443
H14 C5 H16 108.504 H15 C5 H16 108.440

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