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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3725 -0.6927 0.2172   1.3649 -0.7071 0.2187
C2 -0.0897 0.0864 0.3932   0.0930 0.0903 0.3915
C3 1.0471 -0.6753 -0.3081   -1.0572 -0.6660 -0.2936
C4 2.4433 -0.1549 0.0177   -2.4449 -0.1239 0.0332
C5 -0.2379 1.5357 -0.0532   0.2568 1.5317 -0.0745
O6 -2.3725 -0.2718 -0.2511   2.3675 -0.3048 -0.2606
H7 -1.3247 -1.7367 0.5502   1.3060 -1.7460 0.5655
H8 0.1122 0.0572 1.4639   -0.1032 0.0775 1.4637
H9 0.9937 -1.7225 -0.0256   -1.0153 -1.7100 0.0022
H10 0.8862 -0.6382 -1.3814   -0.9019 -0.6448 -1.3681
H11 3.1969 -0.7746 -0.4529   -3.2088 -0.7401 -0.4252
H12 2.5883 0.8585 -0.3328   -2.5792 0.8867 -0.3297
H13 2.6241 -0.1681 1.0871   -2.6198 -0.1209 1.1036
H14 -0.4077 1.5941 -1.1211   0.4212 1.5742 -1.1440
H15 -1.0807 2.0032 0.4367   1.1081 1.9949 0.4047
H16 0.6500 2.1062 0.1840   -0.6225 2.1164 0.1602
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5111 2.4760 3.8586 2.5152 1.1818 1.0968 2.0787 2.5919 2.7677 4.6189 4.2891 4.1236 2.8199 2.7205 3.4533
C2 1.5111 1.5376 2.5719 1.5237 2.3989 2.2076 1.0900 2.1497 2.1509 3.5012 2.8801 2.8126 2.1604 2.1583 2.1612
C3 2.4760 1.5376 1.5252 2.5699 3.4439 2.7366 2.1333 1.0860 1.0859 2.1569 2.1745 2.1658 2.8156 3.5009 2.8525
C4 3.8586 2.5719 1.5252 3.1704 4.8247 4.1211 2.7514 2.1356 2.1485 1.0833 1.0821 1.0846 3.5332 4.1534 2.8907
C5 2.5152 1.5237 2.5699 3.1704 2.8040 3.5005 2.1472 3.4833 2.7845 4.1587 2.9196 3.5205 1.0829 1.0811 1.0817
O6 1.1818 2.3989 3.4439 4.8247 2.8040 1.9713 3.0371 3.6724 3.4686 5.5957 5.0886 5.1737 2.8459 2.7050 3.8703
H7 1.0968 2.2076 2.7366 4.1211 3.5005 1.9713 2.4734 2.3889 3.1346 4.7304 4.7777 4.2827 3.8377 3.7495 4.3361
H8 2.0787 1.0900 2.1333 2.7514 2.1472 3.0371 2.4734 2.4825 3.0296 3.7257 3.1625 2.5499 3.0521 2.5030 2.4751
H9 2.5919 2.1497 1.0860 2.1356 3.4833 3.6724 2.3889 2.4825 1.7394 2.4362 3.0494 2.5125 3.7635 4.2892 3.8498
H10 2.7677 2.1509 1.0859 2.1485 2.7845 3.4686 3.1346 3.0296 1.7394 2.4940 2.4974 3.0554 2.5932 3.7618 3.1683
H11 4.6189 3.5012 2.1569 1.0833 4.1587 5.5957 4.7304 3.7257 2.4362 2.4940 1.7469 1.7515 4.3646 5.1773 3.8976
H12 4.2891 2.8801 2.1745 1.0821 2.9196 5.0886 4.7777 3.1625 3.0494 2.4974 1.7469 1.7526 3.1841 3.9197 2.3624
H13 4.1236 2.8126 2.1658 1.0846 3.5205 5.1737 4.2827 2.5499 2.5125 3.0554 1.7515 1.7526 4.1441 4.3431 3.1441
H14 2.8199 2.1604 2.8156 3.5332 1.0829 2.8459 3.8377 3.0521 3.7635 2.5932 4.3646 3.1841 4.1441 1.7456 1.7562
H15 2.7205 2.1583 3.5009 4.1534 1.0811 2.7050 3.7495 2.5030 4.2892 3.7618 5.1773 3.9197 4.3431 1.7456 1.7520
H16 3.4533 2.1612 2.8525 2.8907 1.0817 3.8703 4.3361 2.4751 3.8498 3.1683 3.8976 2.3624 3.1441 1.7562 1.7520
Maximum atom distance is 5.5957Å 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 108.611 C1 C2 C5 111.944
C2 C1 O6 125.508 C2 C3 C4 114.224
C3 C2 C5 114.170
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 104.941 C2 C1 H7 114.735
C2 C3 H9 108.820 C2 C3 H10 108.923
C2 C5 H14 110.822 C2 C5 H15 110.757
C2 C5 H16 110.953 C3 C2 H8 107.327
C3 C4 H11 110.413 C3 C4 H12 111.902
C3 C4 H13 111.046 C4 C3 H9 108.573
C4 C3 H10 109.587 C5 C2 H8 109.346
O6 C1 H7 119.749 H9 C3 H10 106.422
H11 C4 H12 107.562 H11 C4 H13 107.783
H12 C4 H13 107.967 H14 C5 H15 107.539
H14 C5 H16 108.448 H15 C5 H16 108.203

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