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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 (2-Propen-1-ol)
1A C1
1910171554
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 INChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5960 |
0.4430 |
0.2949 |
|
-0.5953 |
-0.3997 |
0.3526 |
| C2 |
-0.6732 |
-0.3793 |
0.2463 |
|
0.6633 |
0.4249 |
0.1930 |
| C3 |
-1.8455 |
0.0927 |
-0.2153 |
|
1.8502 |
-0.0957 |
-0.1680 |
| O4 |
1.6321 |
-0.2902 |
-0.3369 |
|
-1.6294 |
0.2056 |
-0.4053 |
| H5 |
0.4410 |
1.4043 |
-0.1991 |
|
-0.4180 |
-1.4251 |
0.0218 |
| H6 |
0.8619 |
0.6352 |
1.3395 |
|
-0.8778 |
-0.4264 |
1.4101 |
| H7 |
-0.5994 |
-1.3920 |
0.6209 |
|
0.5687 |
1.4832 |
0.3989 |
| H8 |
-2.7377 |
-0.5222 |
-0.2089 |
|
2.7337 |
0.5269 |
-0.2460 |
| H9 |
-1.9437 |
1.0962 |
-0.6100 |
|
1.9694 |
-1.1477 |
-0.3948 |
| H10 |
2.4570 |
0.1620 |
-0.2024 |
|
-2.4504 |
-0.2327 |
-0.2132 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5131 |
2.5187 |
1.4177 |
1.0919 |
1.0949 |
2.2142 |
3.5070 |
2.7741 |
1.9466 |
| C2 |
1.5131 |
|
1.3454 |
2.3795 |
2.1497 |
2.1403 |
1.0823 |
2.1189 |
2.1271 |
3.2082 |
| C3 |
2.5187 |
1.3454 |
| 3.5007 |
2.6360 |
3.1689 |
2.1110 |
1.0836 |
1.0828 |
4.3030 |
| O4 |
1.4177 |
2.3795 |
3.5007 |
| 2.0758 |
2.0639 |
2.6666 |
4.3778 |
3.8448 |
0.9503 |
| H5 |
1.0919 |
2.1497 |
2.6360 |
2.0758 |
| 1.7709 |
3.0942 |
3.7169 |
2.4393 |
2.3680 |
| H6 |
1.0949 |
2.1403 |
3.1689 |
2.0639 |
1.7709 |
| 2.6003 |
4.0858 |
3.4474 |
2.2684 |
| H7 |
2.2142 |
1.0823 |
2.1110 |
2.6666 |
3.0942 |
2.6003 |
| 2.4531 |
3.0844 |
3.5262 |
| H8 |
3.5070 |
2.1189 |
1.0836 |
4.3778 |
3.7169 |
4.0858 |
2.4531 |
| 1.8468 |
5.2395 |
| H9 |
2.7741 |
2.1271 |
1.0828 |
3.8448 |
2.4393 |
3.4474 |
3.0844 |
1.8468 |
| 4.5171 |
| H10 |
1.9466 |
3.2082 |
4.3030 |
0.9503 |
2.3680 |
2.2684 |
3.5262 |
5.2395 |
4.5171 |
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Maximum atom distance is 5.2395Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.450 |
|
C2 |
C1 |
O4 |
108.518 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.118 |
|
C1 |
O4 |
H10 |
108.975 |
|
C2 |
C1 |
H5 |
110.172 |
|
C2 |
C1 |
H6 |
109.250 |
|
C2 |
C3 |
H8 |
121.085 |
|
C2 |
C3 |
H9 |
121.952 |
|
C3 |
C2 |
H7 |
120.428 |
|
O4 |
C1 |
H5 |
110.944 |
|
O4 |
C1 |
H6 |
109.786 |
|
H5 |
C1 |
H6 |
108.155 |
|
H8 |
C3 |
H9 |
116.963 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.