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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

MP2/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3792 -0.6840 0.2469   1.3732 -0.6956 0.2476
C2 -0.0832 0.0816 0.4285   0.0865 0.0859 0.4269
C3 1.0341 -0.7038 -0.2951   -1.0431 -0.6963 -0.2807
C4 2.4372 -0.1515 -0.0162   -2.4387 -0.1257 -0.0008
C5 -0.2069 1.5315 -0.0396   0.2229 1.5286 -0.0596
O6 -2.3840 -0.2458 -0.3029   2.3795 -0.2749 -0.3131
H7 -1.3677 -1.7313 0.6400   1.3529 -1.7379 0.6537
H8 0.1388 0.0452 1.5150   -0.1296 0.0653 1.5151
H9 0.9923 -1.7623 0.0188   -1.0108 -1.7512 0.0461
H10 0.8290 -0.6851 -1.3808   -0.8440 -0.6931 -1.3676
H11 3.2058 -0.7788 -0.4939   -3.2167 -0.7505 -0.4664
H12 2.5539 0.8715 -0.4042   -2.5467 0.8937 -0.4007
H13 2.6391 -0.1324 1.0675   -2.6342 -0.0911 1.0838
H14 -0.3639 1.5694 -1.1292   0.3741 1.5515 -1.1505
H15 -1.0673 2.0244 0.4369   1.0912 2.0181 0.4059
H16 0.7000 2.1030 0.2065   -0.6765 2.1127 0.1844
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5162 2.4735 3.8623 2.5229 1.2263 1.1188 2.1081 2.6151 2.7432 4.6454 4.2793 4.1381 2.8288 2.7329 3.4773
C2 1.5162 1.5456 2.5699 1.5286 2.4363 2.2319 1.1096 2.1735 2.1664 3.5226 2.8760 2.8044 2.1723 2.1778 2.1791
C3 2.4735 1.5456 1.5335 2.5695 3.4486 2.7747 2.1539 1.1048 1.1051 2.1821 2.1916 2.1816 2.7960 3.5206 2.8708
C4 3.8623 2.5699 1.5335 3.1344 4.8306 4.1718 2.7688 2.1642 2.1756 1.1011 1.1003 1.1026 3.4708 4.1499 2.8549
C5 2.5229 1.5286 2.5695 3.1344 2.8227 3.5293 2.1784 3.5058 2.7902 4.1462 2.8619 3.4777 1.1015 1.1001 1.0998
O6 1.2263 2.4363 3.4486 4.8306 2.8227 2.0319 3.1231 3.7152 3.4173 5.6184 5.0637 5.2079 2.8388 2.7266 3.9099
H7 1.1188 2.2319 2.7747 4.1718 3.5293 2.0319 2.4882 2.4406 3.1629 4.8073 4.8211 4.3351 3.8772 3.7732 4.3778
H8 2.1081 1.1096 2.1539 2.7688 2.1784 3.1231 2.4882 2.4968 3.0652 3.7578 3.1935 2.5462 3.0931 2.5562 2.5023
H9 2.6151 2.1735 1.1048 2.1642 3.5058 3.7152 2.4406 2.4968 1.7737 2.4758 3.0910 2.5432 3.7759 4.3308 3.8808
H10 2.7432 2.1664 1.1051 2.1756 2.7902 3.4173 3.1629 3.0652 1.7737 2.5387 2.5203 3.0946 2.5630 3.7737 3.2108
H11 4.6454 3.5226 2.1821 1.1011 4.1462 5.6184 4.8073 3.7578 2.4758 2.5387 1.7766 1.7824 4.3198 5.1946 3.8825
H12 4.2793 2.8760 2.1916 1.1003 2.8619 5.0637 4.8211 3.1935 3.0910 2.5203 1.7766 1.7835 3.0864 3.8922 2.3079
H13 4.1381 2.8044 2.1816 1.1026 3.4777 5.2079 4.3351 2.5462 2.5432 3.0946 1.7824 1.7835 4.0914 4.3344 3.0819
H14 2.8288 2.1723 2.7960 3.4708 1.1015 2.8388 3.8772 3.0931 3.7759 2.5630 4.3198 3.0864 4.0914 1.7760 1.7890
H15 2.7329 2.1778 3.5206 4.1499 1.1001 2.7266 3.7732 2.5562 4.3308 3.7737 5.1946 3.8922 4.3344 1.7760 1.7840
H16 3.4773 2.1791 2.8708 2.8549 1.0998 3.9099 4.3778 2.5023 3.8808 3.2108 3.8825 2.3079 3.0819 1.7890 1.7840
Maximum atom distance is 5.6184Å 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 107.773 C1 C2 C5 111.906
C2 C1 O6 125.005 C2 C3 C4 113.157
C3 C2 C5 113.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.768 C2 C1 H7 114.950
C2 C3 H9 109.055 C2 C3 H10 108.493
C2 C5 H14 110.306 C2 C5 H15 110.832
C2 C5 H16 110.950 C3 C2 H8 107.290
C3 C4 H11 110.771 C3 C4 H12 111.576
C3 C4 H13 110.642 C4 C3 H9 109.145
C4 C3 H10 110.025 C5 C2 H8 110.310
O6 C1 H7 120.033 H9 C3 H10 106.763
H11 C4 H12 107.620 H11 C4 H13 107.967
H12 C4 H13 108.123 H14 C5 H15 107.553
H14 C5 H16 108.721 H15 C5 H16 108.378

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