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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
LSDA/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8520 |
-1.1192 |
0.0000 |
|
-0.5848 |
1.2793 |
0.0000 |
| C2 |
0.0000 |
0.0914 |
0.0000 |
|
0.0806 |
-0.0431 |
0.0000 |
| C3 |
0.4546 |
1.3503 |
0.0000 |
|
1.4050 |
-0.2363 |
0.0000 |
| O4 |
-1.3123 |
-0.2431 |
0.0000 |
|
-0.8335 |
-1.0424 |
0.0000 |
| H5 |
1.9182 |
-0.8540 |
0.0000 |
|
0.1521 |
2.0942 |
0.0000 |
| H6 |
0.6356 |
-1.7407 |
0.8858 |
|
-1.2349 |
1.3818 |
0.8858 |
| H7 |
0.6356 |
-1.7407 |
-0.8858 |
|
-1.2349 |
1.3818 |
-0.8858 |
| H8 |
1.5266 |
1.5513 |
0.0000 |
|
2.0880 |
0.6140 |
0.0000 |
| H9 |
-0.2235 |
2.2108 |
0.0000 |
|
1.8438 |
-1.2401 |
0.0000 |
| H10 |
-1.8337 |
0.5830 |
0.0000 |
|
-0.3512 |
-1.8919 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4804 |
2.5013 |
2.3349 |
1.0987 |
1.1036 |
1.1036 |
2.7544 |
3.4993 |
3.1798 |
| C2 |
1.4804 |
|
1.3384 |
1.3542 |
2.1385 |
2.1320 |
2.1320 |
2.1123 |
2.1311 |
1.8985 |
| C3 |
2.5013 |
1.3384 |
| 2.3792 |
2.6459 |
3.2205 |
3.2205 |
1.0907 |
1.0955 |
2.4135 |
| O4 |
2.3349 |
1.3542 |
2.3792 |
| 3.2878 |
2.6119 |
2.6119 |
3.3584 |
2.6845 |
0.9769 |
| H5 |
1.0987 |
2.1385 |
2.6459 |
3.2878 |
| 1.7933 |
1.7933 |
2.4369 |
3.7389 |
4.0177 |
| H6 |
1.1036 |
2.1320 |
3.2205 |
2.6119 |
1.7933 |
| 1.7717 |
3.5236 |
4.1397 |
3.5046 |
| H7 |
1.1036 |
2.1320 |
3.2205 |
2.6119 |
1.7933 |
1.7717 |
| 3.5236 |
4.1397 |
3.5046 |
| H8 |
2.7544 |
2.1123 |
1.0907 |
3.3584 |
2.4369 |
3.5236 |
3.5236 |
| 1.8702 |
3.4970 |
| H9 |
3.4993 |
2.1311 |
1.0955 |
2.6845 |
3.7389 |
4.1397 |
4.1397 |
1.8702 |
| 2.2896 |
| H10 |
3.1798 |
1.8985 |
2.4135 |
0.9769 |
4.0177 |
3.5046 |
3.5046 |
3.4970 |
2.2896 |
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Maximum atom distance is 4.1397Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.008 |
|
C1 |
C2 |
O4 |
110.840 |
|
C3 |
C2 |
O4 |
124.152 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
111.168 |
|
C2 |
C1 |
H6 |
110.348 |
|
C2 |
C1 |
H7 |
110.348 |
|
C2 |
C3 |
H8 |
120.473 |
|
C2 |
C3 |
H9 |
121.908 |
|
C2 |
O4 |
H10 |
107.964 |
|
H5 |
C1 |
H6 |
109.041 |
|
H5 |
C1 |
H7 |
109.041 |
|
H6 |
C1 |
H7 |
106.779 |
|
H8 |
C3 |
H9 |
117.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.