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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
MP2/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8674 |
-1.1763 |
0.0000 |
|
-1.4610 |
0.0385 |
0.0000 |
| C2 |
0.0000 |
0.1001 |
0.0000 |
|
0.0821 |
0.0573 |
0.0000 |
| C3 |
0.4995 |
1.3608 |
0.0000 |
|
0.8303 |
1.1882 |
0.0000 |
| O4 |
-1.3807 |
-0.2124 |
0.0000 |
|
0.6156 |
-1.2539 |
0.0000 |
| H5 |
1.9372 |
-0.9105 |
0.0000 |
|
-1.8550 |
1.0681 |
0.0000 |
| H6 |
0.6528 |
-1.7900 |
0.8931 |
|
-1.8416 |
-0.4886 |
0.8931 |
| H7 |
0.6528 |
-1.7900 |
-0.8931 |
|
-1.8416 |
-0.4886 |
-0.8931 |
| H8 |
1.5787 |
1.5401 |
0.0000 |
|
0.3601 |
2.1759 |
0.0000 |
| H9 |
-0.1618 |
2.2359 |
0.0000 |
|
1.9265 |
1.1464 |
0.0000 |
| H10 |
-1.8160 |
0.7059 |
0.0000 |
|
1.6178 |
-1.0857 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5433 |
2.5637 |
2.4460 |
1.1024 |
1.1047 |
1.1047 |
2.8080 |
3.5641 |
3.2777 |
| C2 |
1.5433 |
|
1.3560 |
1.4156 |
2.1850 |
2.1901 |
2.1901 |
2.1368 |
2.1420 |
1.9144 |
| C3 |
2.5637 |
1.3560 |
| 2.4515 |
2.6880 |
3.2785 |
3.2785 |
1.0939 |
1.0969 |
2.4064 |
| O4 |
2.4460 |
1.4156 |
2.4515 |
| 3.3905 |
2.7242 |
2.7242 |
3.4393 |
2.7349 |
1.0162 |
| H5 |
1.1024 |
2.1850 |
2.6880 |
3.3905 |
| 1.7947 |
1.7947 |
2.4767 |
3.7823 |
4.0865 |
| H6 |
1.1047 |
2.1901 |
3.2785 |
2.7242 |
1.7947 |
| 1.7863 |
3.5700 |
4.2035 |
3.6224 |
| H7 |
1.1047 |
2.1901 |
3.2785 |
2.7242 |
1.7947 |
1.7863 |
| 3.5700 |
4.2035 |
3.6224 |
| H8 |
2.8080 |
2.1368 |
1.0939 |
3.4393 |
2.4767 |
3.5700 |
3.5700 |
| 1.8744 |
3.4957 |
| H9 |
3.5641 |
2.1420 |
1.0969 |
2.7349 |
3.7823 |
4.2035 |
4.2035 |
1.8744 |
| 2.2534 |
| H10 |
3.2777 |
1.9144 |
2.4064 |
1.0162 |
4.0865 |
3.6224 |
3.6224 |
3.4957 |
2.2534 |
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Maximum atom distance is 4.2035Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.187 |
|
C1 |
C2 |
O4 |
111.444 |
|
C3 |
C2 |
O4 |
124.369 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.241 |
|
C2 |
C1 |
H6 |
110.504 |
|
C2 |
C1 |
H7 |
110.504 |
|
C2 |
C3 |
H8 |
121.050 |
|
C2 |
C3 |
H9 |
121.306 |
|
C2 |
O4 |
H10 |
102.615 |
|
H5 |
C1 |
H6 |
108.815 |
|
H5 |
C1 |
H7 |
108.815 |
|
H6 |
C1 |
H7 |
107.900 |
|
H8 |
C3 |
H9 |
117.644 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.