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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5873 |
0.4566 |
0.2825 |
|
-0.5878 |
-0.3997 |
0.3579 |
| C2 |
-0.6666 |
-0.3610 |
0.2538 |
|
0.6563 |
0.4159 |
0.1881 |
| C3 |
-1.8361 |
0.0757 |
-0.2162 |
|
1.8412 |
-0.0875 |
-0.1610 |
| O4 |
1.6260 |
-0.3077 |
-0.3304 |
|
-1.6219 |
0.2075 |
-0.4171 |
| H5 |
0.4246 |
1.4106 |
-0.2392 |
|
-0.4019 |
-1.4366 |
0.0436 |
| H6 |
0.8486 |
0.6910 |
1.3263 |
|
-0.8693 |
-0.4221 |
1.4222 |
| H7 |
-0.5761 |
-1.3644 |
0.6632 |
|
0.5444 |
1.4797 |
0.3838 |
| H8 |
-2.7274 |
-0.5415 |
-0.1928 |
|
2.7241 |
0.5363 |
-0.2461 |
| H9 |
-1.9436 |
1.0696 |
-0.6408 |
|
1.9704 |
-1.1449 |
-0.3731 |
| H10 |
2.4584 |
0.1684 |
-0.1942 |
|
-2.4512 |
-0.2448 |
-0.2033 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4973 |
2.5034 |
1.4278 |
1.0994 |
1.1012 |
2.1942 |
3.4942 |
2.7630 |
1.9522 |
| C2 |
1.4973 |
|
1.3339 |
2.3664 |
2.1383 |
2.1337 |
1.0874 |
2.1163 |
2.1160 |
3.2010 |
| C3 |
2.5034 |
1.3339 |
| 3.4851 |
2.6255 |
3.1568 |
2.1059 |
1.0844 |
1.0861 |
4.2955 |
| O4 |
1.4278 |
2.3664 |
3.4851 |
| 2.0986 |
2.0848 |
2.6368 |
4.3618 |
3.8387 |
0.9686 |
| H5 |
1.0994 |
2.1383 |
2.6255 |
2.0986 |
| 1.7744 |
3.0848 |
3.7078 |
2.4262 |
2.3835 |
| H6 |
1.1012 |
2.1337 |
3.1568 |
2.0848 |
1.7744 |
| 2.5873 |
4.0761 |
3.4365 |
2.2751 |
| H7 |
2.1942 |
1.0874 |
2.1059 |
2.6368 |
3.0848 |
2.5873 |
| 2.4572 |
3.0813 |
3.5061 |
| H8 |
3.4942 |
2.1163 |
1.0844 |
4.3618 |
3.7078 |
4.0761 |
2.4572 |
| 1.8468 |
5.2341 |
| H9 |
2.7630 |
2.1160 |
1.0861 |
3.8387 |
2.4262 |
3.4365 |
3.0813 |
1.8468 |
| 4.5155 |
| H10 |
1.9522 |
3.2010 |
4.2955 |
0.9686 |
2.3835 |
2.2751 |
3.5061 |
5.2341 |
4.5155 |
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Maximum atom distance is 5.2341Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.211 |
|
C2 |
C1 |
O4 |
107.977 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.274 |
|
C1 |
O4 |
H10 |
107.558 |
|
C2 |
C1 |
H5 |
109.927 |
|
C2 |
C1 |
H6 |
109.457 |
|
C2 |
C3 |
H8 |
121.781 |
|
C2 |
C3 |
H9 |
121.610 |
|
C3 |
C2 |
H7 |
120.510 |
|
O4 |
C1 |
H5 |
111.620 |
|
O4 |
C1 |
H6 |
110.377 |
|
H5 |
C1 |
H6 |
107.474 |
|
H8 |
C3 |
H9 |
116.609 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.