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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

MP3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3831 -0.6821 0.2214   1.3767 -0.6947 0.2226
C2 -0.0886 0.0729 0.4219   0.0917 0.0771 0.4205
C3 1.0368 -0.7120 -0.2729   -1.0461 -0.7037 -0.2585
C4 2.4298 -0.1392 -0.0205   -2.4313 -0.1123 -0.0058
C5 -0.2023 1.5197 -0.0412   0.2189 1.5167 -0.0613
O6 -2.3742 -0.2313 -0.2873   2.3699 -0.2613 -0.2971
H7 -1.3655 -1.7315 0.5702   1.3493 -1.7394 0.5844
H8 0.1076 0.0442 1.5015   -0.0989 0.0641 1.5014
H9 1.0083 -1.7487 0.0728   -1.0272 -1.7363 0.1000
H10 0.8361 -0.7323 -1.3480   -0.8515 -0.7396 -1.3343
H11 3.1940 -0.7835 -0.4552   -3.2049 -0.7534 -0.4283
H12 2.5414 0.8511 -0.4607   -2.5343 0.8736 -0.4578
H13 2.6240 -0.0577 1.0508   -2.6187 -0.0154 1.0654
H14 -0.3218 1.5640 -1.1246   0.3330 1.5462 -1.1458
H15 -1.0705 2.0014 0.4055   1.0948 1.9942 0.3748
H16 0.6854 2.0875 0.2336   -0.6609 2.0977 0.2111
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5120 2.4700 3.8590 2.5122 1.2019 1.1059 2.0948 2.6227 2.7185 4.6279 4.2682 4.1394 2.8255 2.7079 3.4568
C2 1.5120 1.5379 2.5657 1.5233 2.4124 2.2155 1.0976 2.1548 2.1532 3.5040 2.8812 2.7876 2.1609 2.1641 2.1663
C3 2.4700 1.5379 1.5272 2.5630 3.4447 2.7425 2.1410 1.0932 1.0939 2.1661 2.1777 2.1679 2.7841 3.5018 2.8665
C4 3.8590 2.5657 1.5272 3.1113 4.8123 4.1580 2.7826 2.1494 2.1574 1.0900 1.0895 1.0918 3.4193 4.1250 2.8400
C5 2.5122 1.5233 2.5630 3.1113 2.8006 3.5067 2.1571 3.4872 2.8031 4.1244 2.8550 3.4160 1.0909 1.0887 1.0890
O6 1.2019 2.4124 3.4447 4.8123 2.8006 2.0009 3.0717 3.7248 3.4179 5.5980 5.0364 5.1772 2.8524 2.6767 3.8742
H7 1.1059 2.2155 2.7425 4.1580 3.5067 2.0009 2.4881 2.4254 3.0862 4.7685 4.7955 4.3531 3.8499 3.7482 4.3479
H8 2.0948 1.0976 2.1410 2.7826 2.1571 3.0717 2.4881 2.4632 3.0420 3.7469 3.2288 2.5585 3.0644 2.5337 2.4731
H9 2.6227 2.1548 1.0932 2.1494 3.4872 3.7248 2.4254 2.4632 1.7554 2.4469 3.0650 2.5351 3.7652 4.3006 3.8531
H10 2.7185 2.1532 1.0939 2.1574 2.8031 3.4179 3.0862 3.0420 1.7554 2.5218 2.4905 3.0670 2.5814 3.7660 3.2365
H11 4.6279 3.5040 2.1661 1.0900 4.1244 5.5980 4.7685 3.7469 2.4469 2.5218 1.7601 1.7662 4.2802 5.1654 3.8742
H12 4.2682 2.8812 2.1777 1.0895 2.8550 5.0364 4.7955 3.2288 3.0650 2.4905 1.7601 1.7656 3.0244 3.8883 2.3357
H13 4.1394 2.7876 2.1679 1.0918 3.4160 5.1772 4.3531 2.5585 2.5351 3.0670 1.7662 1.7656 4.0051 4.2785 3.0047
H14 2.8255 2.1609 2.7841 3.4193 1.0909 2.8524 3.8499 3.0644 3.7652 2.5814 4.2802 3.0244 4.0051 1.7587 1.7701
H15 2.7079 2.1641 3.5018 4.1250 1.0887 2.6767 3.7482 2.5337 4.3006 3.7660 5.1654 3.8883 4.2785 1.7587 1.7664
H16 3.4568 2.1663 2.8665 2.8400 1.0890 3.8742 4.3479 2.4731 3.8531 3.2365 3.8742 2.3357 3.0047 1.7701 1.7664
Maximum atom distance is 5.5980Å 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 108.163 C1 C2 C5 111.718
C2 C1 O6 125.089 C2 C3 C4 113.663
C3 C2 C5 113.700
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.688 C2 C1 H7 114.735
C2 C3 H9 108.787 C2 C3 H10 108.620
C2 C5 H14 110.410 C2 C5 H15 110.793
C2 C5 H16 110.954 C3 C2 H8 107.474
C3 C4 H11 110.601 C3 C4 H12 111.563
C3 C4 H13 110.638 C4 C3 H9 109.096
C4 C3 H10 109.681 C5 C2 H8 109.706
O6 C1 H7 120.168 H9 C3 H10 106.762
H11 C4 H12 107.719 H11 C4 H13 108.100
H12 C4 H13 108.089 H14 C5 H15 107.588
H14 C5 H16 108.585 H15 C5 H16 108.408

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