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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5857 |
0.4569 |
0.2765 |
|
0.5727 |
0.5081 |
0.2054 |
| C2 |
-0.6652 |
-0.3617 |
0.2454 |
|
-0.6630 |
-0.3294 |
0.2924 |
| C3 |
-1.8298 |
0.0760 |
-0.2098 |
|
-1.8269 |
0.0033 |
-0.2458 |
| O4 |
1.6209 |
-0.3072 |
-0.3187 |
|
1.6314 |
-0.3229 |
-0.2400 |
| H5 |
0.4294 |
1.4001 |
-0.2554 |
|
0.4092 |
1.3470 |
-0.4777 |
| H6 |
0.8397 |
0.6990 |
1.3149 |
|
0.8041 |
0.9236 |
1.1928 |
| H7 |
-0.5696 |
-1.3657 |
0.6413 |
|
-0.5567 |
-1.2520 |
0.8505 |
| H8 |
-2.7163 |
-0.5415 |
-0.1901 |
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-2.7027 |
-0.6203 |
-0.1368 |
| H9 |
-1.9441 |
1.0701 |
-0.6221 |
|
-1.9513 |
0.9130 |
-0.8188 |
| H10 |
2.4490 |
0.1686 |
-0.2117 |
|
2.4490 |
0.1807 |
-0.2015 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4952 |
2.4932 |
1.4177 |
1.0942 |
1.0960 |
2.1885 |
3.4811 |
2.7538 |
1.9477 |
| C2 |
1.4952 |
|
1.3248 |
2.3553 |
2.1338 |
2.1291 |
1.0835 |
2.1046 |
2.1067 |
3.1920 |
| C3 |
2.4932 |
1.3248 |
| 3.4736 |
2.6191 |
3.1367 |
2.0955 |
1.0806 |
1.0823 |
4.2798 |
| O4 |
1.4177 |
2.3553 |
3.4736 |
| 2.0830 |
2.0716 |
2.6154 |
4.3455 |
3.8339 |
0.9611 |
| H5 |
1.0942 |
2.1338 |
2.6191 |
2.0830 |
| 1.7680 |
3.0744 |
3.6973 |
2.4243 |
2.3659 |
| H6 |
1.0960 |
2.1291 |
3.1367 |
2.0716 |
1.7680 |
| 2.5889 |
4.0557 |
3.4116 |
2.2808 |
| H7 |
2.1885 |
1.0835 |
2.0955 |
2.6154 |
3.0744 |
2.5889 |
| 2.4452 |
3.0690 |
3.4920 |
| H8 |
3.4811 |
2.1046 |
1.0806 |
4.3455 |
3.6973 |
4.0557 |
2.4452 |
| 1.8386 |
5.2140 |
| H9 |
2.7538 |
2.1067 |
1.0823 |
3.8339 |
2.4243 |
3.4116 |
3.0690 |
1.8386 |
| 4.5034 |
| H10 |
1.9477 |
3.1920 |
4.2798 |
0.9611 |
2.3659 |
2.2808 |
3.4920 |
5.2140 |
4.5034 |
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Maximum atom distance is 5.2140Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.175 |
|
C2 |
C1 |
O4 |
107.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.204 |
|
C1 |
O4 |
H10 |
108.397 |
|
C2 |
C1 |
H5 |
110.020 |
|
C2 |
C1 |
H6 |
109.539 |
|
C2 |
C3 |
H8 |
121.744 |
|
C2 |
C3 |
H9 |
121.817 |
|
C3 |
C2 |
H7 |
120.616 |
|
O4 |
C1 |
H5 |
111.397 |
|
O4 |
C1 |
H6 |
110.341 |
|
H5 |
C1 |
H6 |
107.654 |
|
H8 |
C3 |
H9 |
116.439 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.