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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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Geometry for C3H6O (Acetone enol)
1A' CS
1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N
B3PW91/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9143 |
-1.0807 |
0.0000 |
|
-1.3970 |
0.2285 |
0.0000 |
C2 |
0.0000 |
0.0950 |
0.0000 |
|
0.0815 |
0.0488 |
0.0000 |
C3 |
0.3848 |
1.3703 |
0.0000 |
|
0.9774 |
1.0346 |
0.0000 |
O4 |
-1.3051 |
-0.3028 |
0.0000 |
|
0.4113 |
-1.2750 |
0.0000 |
H5 |
1.9550 |
-0.7646 |
0.0000 |
|
-1.6609 |
1.2836 |
0.0000 |
H6 |
0.7303 |
-1.7022 |
0.8794 |
|
-1.8355 |
-0.2488 |
0.8794 |
H7 |
0.7303 |
-1.7022 |
-0.8794 |
|
-1.8355 |
-0.2488 |
-0.8794 |
H8 |
1.4337 |
1.6257 |
0.0000 |
|
0.6571 |
2.0655 |
0.0000 |
H9 |
-0.3314 |
2.1838 |
0.0000 |
|
2.0434 |
0.8386 |
0.0000 |
H10 |
-1.8722 |
0.4744 |
0.0000 |
|
1.3695 |
-1.3618 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4894 |
2.5076 |
2.3518 |
1.0876 |
1.0924 |
1.0924 |
2.7558 |
3.4941 |
3.1911 |
C2 |
1.4894 |
|
1.3321 |
1.3643 |
2.1356 |
2.1299 |
2.1299 |
2.0973 |
2.1149 |
1.9102 |
C3 |
2.5076 |
1.3321 |
| 2.3780 |
2.6501 |
3.2145 |
3.2145 |
1.0796 |
1.0838 |
2.4283 |
O4 |
2.3518 |
1.3643 |
2.3780 |
| 3.2926 |
2.6219 |
2.6219 |
3.3496 |
2.6704 |
0.9621 |
H5 |
1.0876 |
2.1356 |
2.6501 |
3.2926 |
| 1.7754 |
1.7754 |
2.4464 |
3.7310 |
4.0227 |
H6 |
1.0924 |
2.1299 |
3.2145 |
2.6219 |
1.7754 |
| 1.7588 |
3.5132 |
4.1233 |
3.5048 |
H7 |
1.0924 |
2.1299 |
3.2145 |
2.6219 |
1.7754 |
1.7588 |
| 3.5132 |
4.1233 |
3.5048 |
H8 |
2.7558 |
2.0973 |
1.0796 |
3.3496 |
2.4464 |
3.5132 |
3.5132 |
| 1.8512 |
3.5006 |
H9 |
3.4941 |
2.1149 |
1.0838 |
2.6704 |
3.7310 |
4.1233 |
4.1233 |
1.8512 |
| 2.3013 |
H10 |
3.1911 |
1.9102 |
2.4283 |
0.9621 |
4.0227 |
3.5048 |
3.5048 |
3.5006 |
2.3013 |
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Maximum atom distance is 4.1233Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.339 |
|
C1 |
C2 |
O4 |
110.921 |
C3 |
C2 |
O4 |
123.740 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
110.971 |
|
C2 |
C1 |
H6 |
110.224 |
C2 |
C1 |
H7 |
110.224 |
|
C2 |
C3 |
H8 |
120.473 |
C2 |
C3 |
H9 |
121.850 |
|
C2 |
O4 |
H10 |
109.168 |
H5 |
C1 |
H6 |
109.056 |
|
H5 |
C1 |
H7 |
109.056 |
H6 |
C1 |
H7 |
107.219 |
|
H8 |
C3 |
H9 |
117.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.