return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H10O (2-Butanone, 3-methyl-) 1A C1

1910171554
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 INChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.5836 -0.8893 -0.7356   -1.5026 -1.0275 -0.7254
C2 0.8203 -0.1324 -0.1658   -0.8047 -0.1901 -0.1852
H3 1.2569 1.9144 0.3361   -1.3707 1.8592 0.1497
H4 2.3886 0.7149 1.0080   -2.4622 0.6482 0.8661
H5 0.7627 0.9399 1.7223   -0.8807 1.0150 1.6203
C6 1.3397 0.9218 0.7923   -1.4181 0.8984 0.6739
H7 -0.7944 -0.8242 -1.3050   0.8894 -0.8684 -1.2117
C8 -0.6845 -0.2432 -0.3829   0.7115 -0.2306 -0.3392
H9 -0.9116 1.6957 -1.3661   0.8730 1.6434 -1.4525
H10 -0.8308 -2.0217 0.8704   0.9029 -1.9045 1.0452
H11 -1.3150 1.7112 0.3624   1.2053 1.8043 0.2837
H12 -1.2119 -0.5105 1.7228   1.1675 -0.3175 1.7982
H13 -2.3769 -1.2003 0.5839   2.4128 -1.0194 0.7556
H14 -2.4252 0.9747 -0.7988   2.3993 1.0513 -0.7796
C15 -1.3099 -1.0432 0.7705   1.3322 -0.9101 0.8915
C16 -1.3675 1.1171 -0.5560   1.3266 1.1505 -0.5863
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10 H11 H12 H13 H14 C15 C16
O1 1.2166 3.0193 2.5023 3.1719 2.3821 2.4461 2.3846 3.6477 3.1130 4.0460 3.7420 4.1861 4.4214 3.2657 3.5732
C2 1.2166 2.1522 2.1343 2.1721 1.5163 2.0937 1.5245 2.7897 2.7146 2.8701 2.8000 3.4533 3.4871 2.4988 2.5496
H3 3.0193 2.1522 1.7808 1.7651 1.0955 3.7948 2.9902 2.7654 4.4874 2.5801 3.7280 4.7924 3.9659 3.9401 2.8842
H4 2.5023 2.1343 1.7808 1.7901 1.0907 4.2250 3.5067 4.1821 4.2275 3.8893 3.8699 5.1535 5.1483 4.1020 4.0886
H5 3.1719 2.1721 1.7651 1.7901 1.0946 3.8342 2.8153 3.5934 3.4692 2.6003 2.4500 3.9666 4.0644 3.0223 3.1241
C6 2.3821 1.5163 1.0955 1.0907 1.0946 3.4643 2.6146 3.2134 3.6580 2.8028 3.0705 4.2849 4.0876 3.2988 3.0307
H7 2.4461 2.0937 3.7948 4.2250 3.8342 3.4643 1.0953 2.5234 2.4835 3.0789 3.0725 2.4928 2.4803 2.1498 2.1583
C8 2.3846 1.5245 2.9902 3.5067 2.8153 2.6146 1.0953 2.1858 2.1806 2.1847 2.1872 2.1714 2.1647 1.5367 1.5320
H9 3.6477 2.7897 2.7654 4.1821 3.5934 3.2134 2.5234 2.1858 4.3391 1.7751 3.8078 3.7864 1.7700 3.4965 1.0950
H10 3.1130 2.7146 4.4874 4.2275 3.4692 3.6580 2.4835 2.1806 4.3391 3.7983 1.7764 1.7741 3.7824 1.0940 3.4892
H11 4.0460 2.8701 2.5801 3.8893 2.6003 2.8028 3.0789 2.1847 1.7751 3.7983 2.6071 3.1070 1.7673 2.7845 1.0950
H12 3.7420 2.8000 3.7280 3.8699 2.4500 3.0705 3.0725 2.1872 3.8078 1.7764 2.6071 1.7693 3.1680 1.0956 2.8047
H13 4.1861 3.4533 4.7924 5.1535 3.9666 4.2849 2.4928 2.1714 3.7864 1.7741 3.1070 1.7693 2.5777 1.0946 2.7729
H14 4.4214 3.4871 3.9659 5.1483 4.0644 4.0876 2.4803 2.1647 1.7700 3.7824 1.7673 3.1680 2.5777 2.7890 1.0945
C15 3.2657 2.4988 3.9401 4.1020 3.0223 3.2988 2.1498 1.5367 3.4965 1.0940 2.7845 1.0956 1.0946 2.7890 2.5358
C16 3.5732 2.5496 2.8842 4.0886 3.1241 3.0307 2.1583 1.5320 1.0950 3.4892 1.0950 2.8047 2.7729 1.0945 2.5358
Maximum atom distance is 5.1535Å between atoms H4 and H13.
picture of 2-Butanone, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C6 120.903 O1 C2 C8 120.491
C2 C8 C15 109.428 C2 C8 C16 113.056
C6 C2 C8 118.597 C15 C8 C16 111.447
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H3 109.930 C2 C6 H4 108.811
C2 C6 H5 111.577 C2 C8 H7 104.918
H3 C6 H4 109.086 H3 C6 H5 107.400
H4 C6 H5 110.003 H7 C8 C15 108.354
H7 C8 C16 109.343 C8 C15 H10 110.851
C8 C15 H12 111.276 C8 C15 H13 110.088
C8 C16 H9 111.537 C8 C16 H11 111.447
C8 C16 H14 109.893 H9 C16 H11 108.295
H9 C16 H14 107.882 H10 C15 H12 108.443
H10 C15 H13 108.310 H11 C16 H14 107.637
H12 C15 H13 107.767

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