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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 5.1535Å
between atoms H4 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.