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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3640 -0.7028 0.2028   1.3566 -0.7164 0.2048
C2 -0.0857 0.0794 0.3817   0.0882 0.0824 0.3805
C3 1.0596 -0.6733 -0.3181   -1.0687 -0.6643 -0.3065
C4 2.4469 -0.1471 0.0302   -2.4483 -0.1184 0.0418
C5 -0.2377 1.5281 -0.0551   0.2551 1.5245 -0.0724
O6 -2.4031 -0.2577 -0.2264   2.3990 -0.2880 -0.2335
H7 -1.2971 -1.7743 0.5012   1.2786 -1.7838 0.5148
H8 0.1191 0.0370 1.4665   -0.1125 0.0540 1.4665
H9 1.0032 -1.7375 -0.0514   -1.0234 -1.7262 -0.0287
H10 0.9032 -0.6194 -1.4038   -0.9162 -0.6238 -1.3934
H11 3.2230 -0.7434 -0.4595   -3.2333 -0.7108 -0.4383
H12 2.5814 0.8908 -0.2889   -2.5721 0.9176 -0.2879
H13 2.6254 -0.1909 1.1107   -2.6227 -0.1486 1.1234
H14 -0.4070 1.5893 -1.1350   0.4206 1.5723 -1.1536
H15 -1.0962 1.9954 0.4340   1.1210 1.9871 0.4082
H16 0.6557 2.1094 0.1876   -0.6304 2.1188 0.1677
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5093 2.4792 3.8551 2.5124 1.2092 1.1143 2.0842 2.5959 2.7800 4.6348 4.2834 4.1233 2.8212 2.7214 3.4624
C2 1.5093 1.5388 2.5669 1.5207 2.4195 2.2177 1.1047 2.1621 2.1574 3.5117 2.8673 2.8204 2.1641 2.1668 2.1699
C3 2.4792 1.5388 1.5241 2.5687 3.4888 2.7272 2.1386 1.0986 1.0983 2.1691 2.1824 2.1739 2.8174 3.5122 2.8570
C4 3.8551 2.5669 1.5241 3.1656 4.8581 4.1094 2.7414 2.1495 2.1593 1.0944 1.0942 1.0960 3.5381 4.1602 2.8854
C5 2.5124 1.5207 2.5687 3.1656 2.8120 3.5125 2.1600 3.4934 2.7807 4.1593 2.8997 3.5371 1.0948 1.0930 1.0932
O6 1.2092 2.4195 3.4888 4.8581 2.8120 2.0132 3.0519 3.7180 3.5283 5.6519 5.1155 5.2037 2.8673 2.6872 3.8899
H7 1.1143 2.2177 2.7272 4.1094 3.5125 2.0132 2.4937 2.3660 3.1312 4.7347 4.7718 4.2737 3.8449 3.7757 4.3584
H8 2.0842 1.1047 2.1386 2.7414 2.1600 3.0519 2.4937 2.4969 3.0470 3.7353 3.1422 2.5416 3.0747 2.5255 2.4937
H9 2.5959 2.1621 1.0986 2.1495 3.4934 3.7180 2.3660 2.4969 1.7576 2.4663 3.0749 2.5247 3.7724 4.3102 3.8700
H10 2.7800 2.1574 1.0983 2.1593 2.7807 3.5283 3.1312 3.0470 1.7576 2.5077 2.5179 3.0777 2.5821 3.7700 3.1687
H11 4.6348 3.5117 2.1691 1.0944 4.1593 5.6519 4.7347 3.7353 2.4663 2.5077 1.7639 1.7686 4.3675 5.1918 3.8921
H12 4.2834 2.8673 2.1824 1.0942 2.8997 5.1155 4.7718 3.1422 3.0749 2.5179 1.7639 1.7694 3.1834 3.9073 2.3282
H13 4.1233 2.8204 2.1739 1.0960 3.5371 5.2037 4.2737 2.5416 2.5247 3.0777 1.7686 1.7694 4.1722 4.3690 3.1660
H14 2.8212 2.1641 2.8174 3.5381 1.0948 2.8673 3.8449 3.0747 3.7724 2.5821 4.3675 3.1834 4.1722 1.7611 1.7745
H15 2.7214 2.1668 3.5122 4.1602 1.0930 2.6872 3.7757 2.5255 4.3102 3.7700 5.1918 3.9073 4.3690 1.7611 1.7728
H16 3.4624 2.1699 2.8570 2.8854 1.0932 3.8899 4.3584 2.4937 3.8700 3.1687 3.8921 2.3282 3.1660 1.7745 1.7728
Maximum atom distance is 5.6519Å 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 108.842 C1 C2 C5 112.025
C2 C1 O6 125.388 C2 C3 C4 113.872
C3 C2 C5 114.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 104.688 C2 C1 H7 114.567
C2 C3 H9 108.978 C2 C3 H10 108.637
C2 C5 H14 110.615 C2 C5 H15 110.935
C2 C5 H16 111.172 C3 C2 H8 106.845
C3 C4 H11 110.802 C3 C4 H12 111.881
C3 C4 H13 111.082 C4 C3 H9 109.010
C4 C3 H10 109.792 C5 C2 H8 109.702
O6 C1 H7 120.044 H9 C3 H10 106.272
H11 C4 H12 107.410 H11 C4 H13 107.693
H12 C4 H13 107.786 H14 C5 H15 107.220
H14 C5 H16 108.398 H15 C5 H16 108.368

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