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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

CISD/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3691 -0.7171 0.1993   1.3624 -0.7295 0.2003
C2 -0.0789 0.0599 0.4110   0.0821 0.0644 0.4096
C3 1.0707 -0.6809 -0.3220   -1.0801 -0.6731 -0.3065
C4 2.4676 -0.1201 0.0251   -2.4686 -0.0925 0.0418
C5 -0.2562 1.5137 -0.0580   0.2725 1.5099 -0.0794
O6 -2.4130 -0.2365 -0.2286   2.4088 -0.2661 -0.2403
H7 -1.2989 -1.7827 0.4647   1.2821 -1.7908 0.4800
H8 0.1380 0.0354 1.4859   -0.1283 0.0563 1.4862
H9 1.0386 -1.7416 -0.0542   -1.0580 -1.7306 -0.0251
H10 0.8985 -0.6110 -1.3994   -0.9140 -0.6192 -1.3857
H11 3.2455 -0.6973 -0.4778   -3.2559 -0.6675 -0.4487
H12 2.5610 0.9201 -0.2868   -2.5525 0.9446 -0.2831
H13 2.6405 -0.1753 1.1020   -2.6353 -0.1317 1.1204
H14 -0.4321 1.5348 -1.1345   0.4418 1.5150 -1.1572
H15 -1.1190 1.9664 0.4297   1.1432 1.9593 0.3970
H16 0.6272 2.1099 0.1674   -0.6029 2.1187 0.1436
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5209 2.4951 3.8868 2.5062 1.2263 1.1004 2.1197 2.6289 2.7766 4.6641 4.2852 4.1456 2.7799 2.7049 3.4609
C2 1.5209 1.5516 2.5819 1.5378 2.4383 2.2106 1.0969 2.1704 2.1640 3.5235 2.8628 2.8157 2.1653 2.1718 2.1818
C3 2.4951 1.5516 1.5448 2.5781 3.5132 2.7291 2.1568 1.0945 1.0933 2.1805 2.1876 2.1790 2.7978 3.5168 2.8679
C4 3.8868 2.5819 1.5448 3.1774 4.8886 4.1406 2.7542 2.1628 2.1754 1.0914 1.0900 1.0921 3.5344 4.1691 2.8949
C5 2.5062 1.5378 2.5781 3.1774 2.7828 3.4967 2.1736 3.5034 2.7653 4.1626 2.8882 3.5482 1.0910 1.0896 1.0894
O6 1.2263 2.4383 3.5132 4.8886 2.7828 2.0280 3.0857 3.7695 3.5323 5.6827 5.1071 5.2262 2.8075 2.6383 3.8607
H7 1.1004 2.2106 2.7291 4.1406 3.4967 2.0280 2.5324 2.3947 3.1107 4.7663 4.7717 4.3022 3.7835 3.7536 4.3533
H8 2.1197 1.0969 2.1568 2.7542 2.1736 3.0857 2.5324 2.5181 3.0531 3.7483 3.1299 2.5405 3.0725 2.5347 2.5063
H9 2.6289 2.1704 1.0945 2.1628 3.5034 3.7695 2.3947 2.5181 1.7628 2.4780 3.0752 2.5212 3.7503 4.3173 3.8798
H10 2.7766 2.1640 1.0933 2.1754 2.7653 3.5323 3.1107 3.0531 1.7628 2.5229 2.5192 3.0792 2.5387 3.7495 3.1515
H11 4.6641 3.5235 2.1805 1.0914 4.1626 5.6827 4.7663 3.7483 2.4780 2.5229 1.7667 1.7704 4.3518 5.1931 3.8926
H12 4.2852 2.8628 2.1876 1.0900 2.8882 5.1071 4.7717 3.1299 3.0752 2.5192 1.7667 1.7706 3.1711 3.8924 2.3155
H13 4.1456 2.8157 2.1790 1.0921 3.5482 5.2262 4.3022 2.5405 2.5212 3.0792 1.7704 1.7706 4.1675 4.3787 3.1858
H14 2.7799 2.1653 2.7978 3.5344 1.0910 2.8075 3.7835 3.0725 3.7503 2.5387 4.3518 3.1711 4.1675 1.7621 1.7743
H15 2.7049 2.1718 3.5168 4.1691 1.0896 2.6383 3.7536 2.5347 4.3173 3.7495 5.1931 3.8924 4.3787 1.7621 1.7716
H16 3.4609 2.1818 2.8679 2.8949 1.0894 3.8607 4.3533 2.5063 3.8798 3.1515 3.8926 2.3155 3.1858 1.7743 1.7716
Maximum atom distance is 5.6827Å 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 108.593 C1 C2 C5 110.041
C2 C1 O6 124.783 C2 C3 C4 112.986
C3 C2 C5 113.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.017 C2 C1 H7 114.019
C2 C3 H9 108.990 C2 C3 H10 108.564
C2 C5 H14 109.741 C2 C5 H15 110.339
C2 C5 H16 111.147 C3 C2 H8 107.804
C3 C4 H11 110.426 C3 C4 H12 111.077
C3 C4 H13 110.267 C4 C3 H9 108.865
C4 C3 H10 109.914 C5 C2 H8 110.050
O6 C1 H7 121.197 H9 C3 H10 107.365
H11 C4 H12 108.169 H11 C4 H13 108.351
H12 C4 H13 108.468 H14 C5 H15 107.816
H14 C5 H16 108.930 H15 C5 H16 108.792

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