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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

mPW1PW91/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3638 -0.7084 0.1932   1.3567 -0.7214 0.1953
C2 -0.0846 0.0745 0.3783   0.0870 0.0776 0.3772
C3 1.0672 -0.6709 -0.3180   -1.0758 -0.6623 -0.3067
C4 2.4509 -0.1387 0.0347   -2.4522 -0.1111 0.0459
C5 -0.2477 1.5227 -0.0576   0.2643 1.5192 -0.0746
O6 -2.4048 -0.2541 -0.2151   2.4009 -0.2830 -0.2219
H7 -1.2874 -1.7846 0.4702   1.2695 -1.7938 0.4838
H8 0.1164 0.0338 1.4620   -0.1100 0.0504 1.4620
H9 1.0147 -1.7340 -0.0523   -1.0340 -1.7231 -0.0300
H10 0.9149 -0.6192 -1.4027   -0.9274 -0.6237 -1.3925
H11 3.2302 -0.7278 -0.4551   -3.2399 -0.6967 -0.4346
H12 2.5797 0.8998 -0.2796   -2.5707 0.9253 -0.2788
H13 2.6276 -0.1850 1.1136   -2.6249 -0.1441 1.1259
H14 -0.4125 1.5829 -1.1364   0.4253 1.5662 -1.1547
H15 -1.1131 1.9774 0.4275   1.1366 1.9693 0.4022
H16 0.6359 2.1141 0.1892   -0.6117 2.1229 0.1694
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5112 2.4845 3.8603 2.5073 1.2069 1.1139 2.0860 2.6018 2.7835 4.6396 4.2850 4.1295 2.8148 2.7077 3.4592
C2 1.5112 1.5386 2.5676 1.5211 2.4173 2.2162 1.1029 2.1598 2.1570 3.5109 2.8657 2.8221 2.1627 2.1635 2.1714
C3 2.4845 1.5386 1.5239 2.5707 3.4984 2.7213 2.1375 1.0971 1.0966 2.1681 2.1808 2.1727 2.8176 3.5104 2.8635
C4 3.8603 2.5676 1.5239 3.1704 4.8635 4.1078 2.7417 2.1483 2.1579 1.0928 1.0926 1.0943 3.5405 4.1634 2.8971
C5 2.5073 1.5211 2.5707 3.1704 2.7991 3.5068 2.1584 3.4928 2.7837 4.1616 2.9037 3.5434 1.0931 1.0912 1.0915
O6 1.2069 2.4173 3.4984 4.8635 2.7991 2.0151 3.0416 3.7295 3.5446 5.6600 5.1167 5.2053 2.8623 2.6573 3.8753
H7 1.1139 2.2162 2.7213 4.1078 3.5068 2.0151 2.5021 2.3611 3.1171 4.7309 4.7668 4.2779 3.8323 3.7663 4.3564
H8 2.0860 1.1029 2.1375 2.7417 2.1584 3.0416 2.5021 2.4950 3.0447 3.7351 3.1386 2.5447 3.0710 2.5217 2.4936
H9 2.6018 2.1598 1.0971 2.1483 3.4928 3.7295 2.3611 2.4950 1.7540 2.4664 3.0721 2.5220 3.7702 4.3049 3.8743
H10 2.7835 2.1570 1.0966 2.1579 2.7837 3.5446 3.1171 3.0447 1.7540 2.5041 2.5180 3.0747 2.5850 3.7689 3.1754
H11 4.6396 3.5109 2.1681 1.0928 4.1616 5.6600 4.7309 3.7351 2.4664 2.5041 1.7615 1.7660 4.3673 5.1924 3.9016
H12 4.2850 2.8657 2.1808 1.0926 2.9037 5.1167 4.7668 3.1386 3.0721 2.5180 1.7615 1.7663 3.1866 3.9112 2.3394
H13 4.1295 2.8221 2.1727 1.0943 3.5434 5.2053 4.2779 2.5447 2.5220 3.0747 1.7660 1.7663 4.1750 4.3749 3.1792
H14 2.8148 2.1627 2.8176 3.5405 1.0931 2.8623 3.8323 3.0710 3.7702 2.5850 4.3673 3.1866 4.1750 1.7585 1.7716
H15 2.7077 2.1635 3.5104 4.1634 1.0912 2.6573 3.7663 2.5217 4.3049 3.7689 5.1924 3.9112 4.3749 1.7585 1.7704
H16 3.4592 2.1714 2.8635 2.8971 1.0915 3.8753 4.3564 2.4936 3.8743 3.1754 3.9016 2.3394 3.1792 1.7716 1.7704
Maximum atom distance is 5.6600Å 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 109.102 C1 C2 C5 111.556
C2 C1 O6 125.205 C2 C3 C4 113.941
C3 C2 C5 114.320
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 104.800 C2 C1 H7 114.333
C2 C3 H9 108.905 C2 C3 H10 108.717
C2 C5 H14 110.575 C2 C5 H15 110.752
C2 C5 H16 111.362 C3 C2 H8 106.880
C3 C4 H11 110.823 C3 C4 H12 111.859
C3 C4 H13 111.104 C4 C3 H9 109.013
C4 C3 H10 109.792 C5 C2 H8 109.652
O6 C1 H7 120.462 H9 C3 H10 106.181
H11 C4 H12 107.423 H11 C4 H13 107.696
H12 C4 H13 107.747 H14 C5 H15 107.234
H14 C5 H16 108.379 H15 C5 H16 108.404

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