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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
PBE1PBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5870 |
0.4518 |
0.2705 |
|
-0.6026 |
0.2288 |
-0.4543 |
| C2 |
-0.6642 |
-0.3644 |
0.2369 |
|
0.6719 |
0.2706 |
0.3246 |
| C3 |
-1.8385 |
0.0768 |
-0.2046 |
|
1.8375 |
-0.1952 |
-0.1149 |
| O4 |
1.6295 |
-0.3021 |
-0.3197 |
|
-1.6167 |
-0.3078 |
0.3748 |
| H5 |
0.4229 |
1.4074 |
-0.2535 |
|
-0.4608 |
-0.3683 |
-1.3696 |
| H6 |
0.8284 |
0.6931 |
1.3208 |
|
-0.8619 |
1.2545 |
-0.7709 |
| H7 |
-0.5652 |
-1.3774 |
0.6258 |
|
0.5982 |
0.7382 |
1.3060 |
| H8 |
-2.7298 |
-0.5438 |
-0.1775 |
|
2.7461 |
-0.1115 |
0.4749 |
| H9 |
-1.9548 |
1.0804 |
-0.6091 |
|
1.9289 |
-0.6775 |
-1.0862 |
| H10 |
2.4563 |
0.1719 |
-0.1655 |
|
-2.4584 |
-0.1986 |
-0.0852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4942 |
2.4998 |
1.4155 |
1.1021 |
1.1044 |
2.1909 |
3.4918 |
2.7621 |
1.9398 |
| C2 |
1.4942 |
|
1.3299 |
2.3611 |
2.1358 |
2.1262 |
1.0896 |
2.1144 |
2.1140 |
3.1917 |
| C3 |
2.4998 |
1.3299 |
| 3.4905 |
2.6243 |
3.1335 |
2.1037 |
1.0864 |
1.0883 |
4.2960 |
| O4 |
1.4155 |
2.3611 |
3.4905 |
| 2.0935 |
2.0792 |
2.6205 |
4.3683 |
3.8526 |
0.9654 |
| H5 |
1.1021 |
2.1358 |
2.6243 |
2.0935 |
| 1.7757 |
3.0830 |
3.7084 |
2.4263 |
2.3809 |
| H6 |
1.1044 |
2.1262 |
3.1335 |
2.0792 |
1.7757 |
| 2.5908 |
4.0541 |
3.4089 |
2.2651 |
| H7 |
2.1909 |
1.0896 |
2.1037 |
2.6205 |
3.0830 |
2.5908 |
| 2.4548 |
3.0818 |
3.4865 |
| H8 |
3.4918 |
2.1144 |
1.0864 |
4.3683 |
3.7084 |
4.0541 |
2.4548 |
| 1.8507 |
5.2352 |
| H9 |
2.7621 |
2.1140 |
1.0883 |
3.8526 |
2.4263 |
3.4089 |
3.0818 |
1.8507 |
| 4.5255 |
| H10 |
1.9398 |
3.1917 |
4.2960 |
0.9654 |
2.3809 |
2.2651 |
3.4865 |
5.2352 |
4.5255 |
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Maximum atom distance is 5.2352Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.441 |
|
C2 |
C1 |
O4 |
108.445 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.074 |
|
C1 |
O4 |
H10 |
107.619 |
|
C2 |
C1 |
H5 |
109.777 |
|
C2 |
C1 |
H6 |
108.890 |
|
C2 |
C3 |
H8 |
121.778 |
|
C2 |
C3 |
H9 |
121.582 |
|
C3 |
C2 |
H7 |
120.476 |
|
O4 |
C1 |
H5 |
111.916 |
|
O4 |
C1 |
H6 |
110.598 |
|
H5 |
C1 |
H6 |
107.174 |
|
H8 |
C3 |
H9 |
116.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.