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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

HSEh1PBE/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3692 -0.6958 0.2052   1.3615 -0.7100 0.2074
C2 -0.0859 0.0768 0.3913   0.0887 0.0804 0.3900
C3 1.0541 -0.6823 -0.3041   -1.0637 -0.6729 -0.2913
C4 2.4400 -0.1427 0.0166   -2.4415 -0.1127 0.0292
C5 -0.2313 1.5216 -0.0516   0.2495 1.5180 -0.0706
O6 -2.3915 -0.2508 -0.2404   2.3871 -0.2827 -0.2481
H7 -1.3129 -1.7652 0.5167   1.2937 -1.7749 0.5317
H8 0.1168 0.0379 1.4752   -0.1095 0.0567 1.4752
H9 1.0063 -1.7403 -0.0166   -1.0275 -1.7280 0.0085
H10 0.8863 -0.6552 -1.3880   -0.9006 -0.6606 -1.3761
H11 3.2150 -0.7505 -0.4577   -3.2260 -0.7165 -0.4344
H12 2.5722 0.8833 -0.3356   -2.5627 0.9106 -0.3346
H13 2.6286 -0.1502 1.0949   -2.6252 -0.1051 1.1083
H14 -0.3867 1.5817 -1.1324   0.4007 1.5634 -1.1527
H15 -1.0954 1.9908 0.4223   1.1215 1.9821 0.3938
H16 0.6548 2.1084 0.1994   -0.6282 2.1184 0.1773
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5094 2.4763 3.8538 2.5056 1.2007 1.1152 2.0879 2.6044 2.7617 4.6322 4.2802 4.1318 2.8181 2.7093 3.4584
C2 1.5094 1.5361 2.5630 1.5181 2.4128 2.2168 1.1034 2.1590 2.1556 3.5074 2.8713 2.8135 2.1626 2.1641 2.1709
C3 2.4763 1.5361 1.5214 2.5638 3.4731 2.7294 2.1362 1.0974 1.0971 2.1674 2.1809 2.1724 2.8085 3.5063 2.8637
C4 3.8538 2.5630 1.5214 3.1481 4.8395 4.1191 2.7491 2.1468 2.1563 1.0931 1.0928 1.0947 3.5049 4.1492 2.8789
C5 2.5056 1.5181 2.5638 3.1481 2.8006 3.5066 2.1573 3.4890 2.7881 4.1478 2.8892 3.5055 1.0936 1.0915 1.0920
O6 1.2007 2.4128 3.4731 4.8395 2.8006 2.0075 3.0525 3.7167 3.4963 5.6329 5.0924 5.1956 2.8588 2.6727 3.8780
H7 1.1152 2.2168 2.7294 4.1191 3.5066 2.0075 2.4928 2.3799 3.1139 4.7415 4.7786 4.2987 3.8444 3.7635 4.3563
H8 2.0879 1.1034 2.1362 2.7491 2.1573 3.0525 2.4928 2.4857 3.0447 3.7359 3.1659 2.5474 3.0719 2.5283 2.4909
H9 2.6044 2.1590 1.0974 2.1468 3.4890 3.7167 2.3799 2.4857 1.7529 2.4602 3.0719 2.5290 3.7711 4.3048 3.8708
H10 2.7617 2.1556 1.0971 2.1563 2.7881 3.4963 3.1139 3.0447 1.7529 2.5095 2.5132 3.0750 2.5864 3.7690 3.1954
H11 4.6322 3.5074 2.1674 1.0931 4.1478 5.6329 4.7415 3.7359 2.4602 2.5095 1.7599 1.7649 4.3436 5.1836 3.8936
H12 4.2802 2.8713 2.1809 1.0928 2.8892 5.0924 4.7786 3.1659 3.0719 2.5132 1.7599 1.7657 3.1428 3.9054 2.3374
H13 4.1318 2.8135 2.1724 1.0947 3.5055 5.1956 4.2987 2.5474 2.5290 3.0750 1.7649 1.7657 4.1295 4.3480 3.1304
H14 2.8181 2.1626 2.8085 3.5049 1.0936 2.8588 3.8444 3.0719 3.7711 2.5864 4.3436 3.1428 4.1295 1.7569 1.7708
H15 2.7093 2.1641 3.5063 4.1492 1.0915 2.6727 3.7635 2.5283 4.3048 3.7690 5.1836 3.9054 4.3480 1.7569 1.7683
H16 3.4584 2.1709 2.8637 2.8789 1.0920 3.8780 4.3563 2.4909 3.8708 3.1954 3.8936 2.3374 3.1304 1.7708 1.7683
Maximum atom distance is 5.6329Å 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 108.798 C1 C2 C5 111.704
C2 C1 O6 125.438 C2 C3 C4 113.918
C3 C2 C5 114.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.024 C2 C1 H7 114.427
C2 C3 H9 108.996 C2 C3 H10 108.752
C2 C5 H14 110.747 C2 C5 H15 110.992
C2 C5 H16 111.512 C3 C2 H8 106.913
C3 C4 H11 110.929 C3 C4 H12 112.034
C3 C4 H13 111.233 C4 C3 H9 109.049
C4 C3 H10 109.805 C5 C2 H8 109.738
O6 C1 H7 120.134 H9 C3 H10 106.019
H11 C4 H12 107.243 H11 C4 H13 107.546
H12 C4 H13 107.639 H14 C5 H15 107.031
H14 C5 H16 108.235 H15 C5 H16 108.160

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