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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

PBEPBE/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3678 -0.7130 0.1986   1.3594 -0.7281 0.2014
C2 -0.0841 0.0819 0.3748   0.0868 0.0853 0.3734
C3 1.0727 -0.6648 -0.3315   -1.0826 -0.6550 -0.3186
C4 2.4659 -0.1485 0.0426   -2.4674 -0.1163 0.0552
C5 -0.2538 1.5386 -0.0581   0.2732 1.5344 -0.0780
O6 -2.4200 -0.2685 -0.2125   2.4154 -0.3021 -0.2198
H7 -1.2703 -1.7993 0.4866   1.2494 -1.8094 0.5031
H8 0.1270 0.0349 1.4661   -0.1199 0.0544 1.4661
H9 1.0052 -1.7411 -0.0850   -1.0277 -1.7290 -0.0592
H10 0.9250 -0.5904 -1.4247   -0.9389 -0.5958 -1.4133
H11 3.2506 -0.7316 -0.4653   -3.2618 -0.6955 -0.4421
H12 2.6016 0.9070 -0.2425   -2.5908 0.9373 -0.2422
H13 2.6395 -0.2268 1.1293   -2.6370 -0.1791 1.1436
H14 -0.4235 1.6015 -1.1453   0.4387 1.5818 -1.1667
H15 -1.1280 1.9915 0.4330   1.1553 1.9820 0.4036
H16 0.6355 2.1377 0.1889   -0.6073 2.1479 0.1654
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5201 2.4979 3.8782 2.5252 1.2140 1.1280 2.0977 2.6016 2.8119 4.6659 4.3099 4.1426 2.8381 2.7253 3.4843
C2 1.5201 1.5474 2.5818 1.5291 2.4340 2.2267 1.1125 2.1728 2.1699 3.5338 2.8766 2.8430 2.1760 2.1772 2.1861
C3 2.4979 1.5474 1.5322 2.5864 3.5172 2.7287 2.1483 1.1062 1.1057 2.1831 2.1945 2.1865 2.8349 3.5333 2.8838
C4 3.8782 2.5818 1.5322 3.2020 4.8941 4.1087 2.7441 2.1649 2.1733 1.1017 1.1017 1.1033 3.5808 4.2010 2.9323
C5 2.5252 1.5291 2.5864 3.2020 2.8252 3.5315 2.1747 3.5131 2.7910 4.1953 2.9302 3.5913 1.1022 1.1003 1.1004
O6 1.2140 2.4340 3.5172 4.8941 2.8252 2.0382 3.0655 3.7305 3.5724 5.6951 5.1574 5.2346 2.8901 2.6821 3.9099
H7 1.1280 2.2267 2.7287 4.1087 3.5315 2.0382 2.5053 2.3468 3.1518 4.7418 4.7798 4.2629 3.8659 3.7939 4.3842
H8 2.0977 1.1125 2.1483 2.7441 2.1747 3.0655 2.5053 2.5162 3.0634 3.7516 3.1310 2.5484 3.0946 2.5438 2.5123
H9 2.6016 2.1728 1.1062 2.1649 3.5131 3.7305 2.3468 2.5162 1.7679 2.4912 3.0961 2.5375 3.7866 4.3303 3.9061
H10 2.8119 2.1699 1.1057 2.1733 2.7910 3.5724 3.1518 3.0634 1.7679 2.5198 2.5399 3.0976 2.5886 3.7858 3.1828
H11 4.6659 3.5338 2.1831 1.1017 4.1953 5.6951 4.7418 3.7516 2.4912 2.5198 1.7765 1.7808 4.4051 5.2340 3.9370
H12 4.3099 2.8766 2.1945 1.1017 2.9302 5.1574 4.7798 3.1310 3.0961 2.5399 1.7765 1.7801 3.2324 3.9424 2.3593
H13 4.1426 2.8430 2.1865 1.1033 3.5913 5.2346 4.2629 2.5484 2.5375 3.0976 1.7808 1.7801 4.2306 4.4272 3.2391
H14 2.8381 2.1760 2.8349 3.5808 1.1022 2.8901 3.8659 3.0946 3.7866 2.5886 4.4051 3.2324 4.2306 1.7719 1.7858
H15 2.7253 2.1772 3.5333 4.2010 1.1003 2.6821 3.7939 2.5438 4.3303 3.7858 5.2340 3.9424 4.4272 1.7719 1.7863
H16 3.4843 2.1861 2.8838 2.9323 1.1004 3.9099 4.3842 2.5123 3.9061 3.1828 3.9370 2.3593 3.2391 1.7858 1.7863
Maximum atom distance is 5.6951Å 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 109.030 C1 C2 C5 111.816
C2 C1 O6 125.428 C2 C3 C4 113.933
C3 C2 C5 114.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 104.588 C2 C1 H7 113.639
C2 C3 H9 108.791 C2 C3 H10 108.599
C2 C5 H14 110.529 C2 C5 H15 110.733
C2 C5 H16 111.439 C3 C2 H8 106.590
C3 C4 H11 110.897 C3 C4 H12 111.816
C3 C4 H13 111.078 C4 C3 H9 109.207
C4 C3 H10 109.892 C5 C2 H8 109.812
O6 C1 H7 120.932 H9 C3 H10 106.121
H11 C4 H12 107.462 H11 C4 H13 107.727
H12 C4 H13 107.672 H14 C5 H15 107.125
H14 C5 H16 108.344 H15 C5 H16 108.531

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