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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 C3H6O (Acetone enol)
1A' CS
1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N
MP3=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8954 |
-1.0917 |
0.0000 |
|
-0.4961 |
1.3219 |
0.0000 |
| C2 |
0.0000 |
0.0958 |
0.0000 |
|
0.0829 |
-0.0480 |
0.0000 |
| C3 |
0.4064 |
1.3594 |
0.0000 |
|
1.3801 |
-0.3293 |
0.0000 |
| O4 |
-1.3065 |
-0.2815 |
0.0000 |
|
-0.8982 |
-0.9896 |
0.0000 |
| H5 |
1.9361 |
-0.7874 |
0.0000 |
|
0.2886 |
2.0701 |
0.0000 |
| H6 |
0.7011 |
-1.7030 |
0.8782 |
|
-1.1225 |
1.4600 |
0.8782 |
| H7 |
0.7011 |
-1.7030 |
-0.8782 |
|
-1.1225 |
1.4600 |
-0.8782 |
| H8 |
1.4555 |
1.5876 |
0.0000 |
|
2.1032 |
0.4642 |
0.0000 |
| H9 |
-0.2936 |
2.1790 |
0.0000 |
|
1.7387 |
-1.3458 |
0.0000 |
| H10 |
-1.8594 |
0.4978 |
0.0000 |
|
-0.5008 |
-1.8586 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4872 |
2.4993 |
2.3462 |
1.0842 |
1.0875 |
1.0875 |
2.7372 |
3.4801 |
3.1805 |
| C2 |
1.4872 |
|
1.3273 |
1.3599 |
2.1280 |
2.1209 |
2.1209 |
2.0842 |
2.1038 |
1.9024 |
| C3 |
2.4993 |
1.3273 |
| 2.3720 |
2.6360 |
3.1994 |
3.1994 |
1.0736 |
1.0779 |
2.4241 |
| O4 |
2.3462 |
1.3599 |
2.3720 |
| 3.2818 |
2.6120 |
2.6120 |
3.3350 |
2.6609 |
0.9555 |
| H5 |
1.0842 |
2.1280 |
2.6360 |
3.2818 |
| 1.7705 |
1.7705 |
2.4231 |
3.7110 |
4.0072 |
| H6 |
1.0875 |
2.1209 |
3.1994 |
2.6120 |
1.7705 |
| 1.7564 |
3.4883 |
4.1025 |
3.4887 |
| H7 |
1.0875 |
2.1209 |
3.1994 |
2.6120 |
1.7705 |
1.7564 |
| 3.4883 |
4.1025 |
3.4887 |
| H8 |
2.7372 |
2.0842 |
1.0736 |
3.3350 |
2.4231 |
3.4883 |
3.4883 |
| 1.8464 |
3.4894 |
| H9 |
3.4801 |
2.1038 |
1.0779 |
2.6609 |
3.7110 |
4.1025 |
4.1025 |
1.8464 |
| 2.2975 |
| H10 |
3.1805 |
1.9024 |
2.4241 |
0.9555 |
4.0072 |
3.4887 |
3.4887 |
3.4894 |
2.2975 |
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Maximum atom distance is 4.1025Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.151 |
|
C1 |
C2 |
O4 |
110.910 |
|
C3 |
C2 |
O4 |
123.939 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.722 |
|
C2 |
C1 |
H6 |
109.953 |
|
C2 |
C1 |
H7 |
109.953 |
|
C2 |
C3 |
H8 |
120.105 |
|
C2 |
C3 |
H9 |
121.673 |
|
C2 |
O4 |
H10 |
109.246 |
|
H5 |
C1 |
H6 |
109.222 |
|
H5 |
C1 |
H7 |
109.222 |
|
H6 |
C1 |
H7 |
107.708 |
|
H8 |
C3 |
H9 |
118.223 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.