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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
B2PLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9155 |
-1.0870 |
0.0000 |
|
-0.4721 |
1.3405 |
0.0000 |
C2 |
0.0000 |
0.0975 |
0.0000 |
|
0.0840 |
-0.0495 |
0.0000 |
C3 |
0.3892 |
1.3786 |
0.0000 |
|
1.3855 |
-0.3641 |
0.0000 |
O4 |
-1.3110 |
-0.3076 |
0.0000 |
|
-0.9303 |
-0.9736 |
0.0000 |
H5 |
1.9597 |
-0.7725 |
0.0000 |
|
0.3286 |
2.0807 |
0.0000 |
H6 |
0.7302 |
-1.7081 |
0.8814 |
|
-1.1014 |
1.4959 |
0.8814 |
H7 |
0.7302 |
-1.7081 |
-0.8814 |
|
-1.1014 |
1.4959 |
-0.8814 |
H8 |
1.4394 |
1.6357 |
0.0000 |
|
2.1398 |
0.4104 |
0.0000 |
H9 |
-0.3239 |
2.1972 |
0.0000 |
|
1.7290 |
-1.3940 |
0.0000 |
H10 |
-1.8758 |
0.4819 |
0.0000 |
|
-0.5365 |
-1.8609 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4971 |
2.5211 |
2.3590 |
1.0904 |
1.0940 |
1.0940 |
2.7726 |
3.5103 |
3.2020 |
C2 |
1.4971 |
|
1.3389 |
1.3722 |
2.1441 |
2.1378 |
2.1378 |
2.1066 |
2.1245 |
1.9148 |
C3 |
2.5211 |
1.3389 |
| 2.3946 |
2.6634 |
3.2281 |
3.2281 |
1.0812 |
1.0857 |
2.4361 |
O4 |
2.3590 |
1.3722 |
2.3946 |
| 3.3036 |
2.6276 |
2.6276 |
3.3677 |
2.6923 |
0.9707 |
H5 |
1.0904 |
2.1441 |
2.6634 |
3.3036 |
| 1.7787 |
1.7787 |
2.4638 |
3.7462 |
4.0354 |
H6 |
1.0940 |
2.1378 |
3.2281 |
2.6276 |
1.7787 |
| 1.7627 |
3.5299 |
4.1399 |
3.5162 |
H7 |
1.0940 |
2.1378 |
3.2281 |
2.6276 |
1.7787 |
1.7627 |
| 3.5299 |
4.1399 |
3.5162 |
H8 |
2.7726 |
2.1066 |
1.0812 |
3.3677 |
2.4638 |
3.5299 |
3.5299 |
| 1.8505 |
3.5102 |
H9 |
3.5103 |
2.1245 |
1.0857 |
2.6923 |
3.7462 |
4.1399 |
4.1399 |
1.8505 |
| 2.3131 |
H10 |
3.2020 |
1.9148 |
2.4361 |
0.9707 |
4.0354 |
3.5162 |
3.5162 |
3.5102 |
2.3131 |
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Maximum atom distance is 4.1399Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.399 |
|
C1 |
C2 |
O4 |
110.528 |
C3 |
C2 |
O4 |
124.074 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
110.942 |
|
C2 |
C1 |
H6 |
110.215 |
C2 |
C1 |
H7 |
110.215 |
|
C2 |
C3 |
H8 |
120.656 |
C2 |
C3 |
H9 |
122.037 |
|
C2 |
O4 |
H10 |
108.403 |
H5 |
C1 |
H6 |
109.022 |
|
H5 |
C1 |
H7 |
109.022 |
H6 |
C1 |
H7 |
107.339 |
|
H8 |
C3 |
H9 |
117.307 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.