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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
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5865 |
0.4579 |
0.2823 |
|
0.5732 |
0.5115 |
0.2078 |
| C2 |
-0.6660 |
-0.3650 |
0.2515 |
|
-0.6639 |
-0.3298 |
0.3008 |
| C3 |
-1.8349 |
0.0772 |
-0.2142 |
|
-1.8318 |
0.0016 |
-0.2513 |
| O4 |
1.6254 |
-0.3081 |
-0.3260 |
|
1.6362 |
-0.3262 |
-0.2442 |
| H5 |
0.4234 |
1.4074 |
-0.2480 |
|
0.4029 |
1.3522 |
-0.4805 |
| H6 |
0.8461 |
0.6978 |
1.3254 |
|
0.8097 |
0.9324 |
1.1976 |
| H7 |
-0.5717 |
-1.3724 |
0.6524 |
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-0.5590 |
-1.2512 |
0.8706 |
| H8 |
-2.7275 |
-0.5399 |
-0.1971 |
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-2.7136 |
-0.6214 |
-0.1413 |
| H9 |
-1.9437 |
1.0751 |
-0.6315 |
|
-1.9506 |
0.9105 |
-0.8358 |
| H10 |
2.4560 |
0.1758 |
-0.2101 |
|
2.4559 |
0.1872 |
-0.2011 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4990 |
2.5010 |
1.4269 |
1.0998 |
1.1013 |
2.1974 |
3.4940 |
2.7601 |
1.9537 |
| C2 |
1.4990 |
|
1.3337 |
2.3638 |
2.1396 |
2.1375 |
1.0883 |
2.1170 |
2.1180 |
3.2019 |
| C3 |
2.5010 |
1.3337 |
| 3.4835 |
2.6212 |
3.1533 |
2.1090 |
1.0853 |
1.0871 |
4.2920 |
| O4 |
1.4269 |
2.3638 |
3.4835 |
| 2.0961 |
2.0847 |
2.6301 |
4.3610 |
3.8399 |
0.9682 |
| H5 |
1.0998 |
2.1396 |
2.6212 |
2.0961 |
| 1.7770 |
3.0868 |
3.7044 |
2.4209 |
2.3769 |
| H6 |
1.1013 |
2.1375 |
3.1533 |
2.0847 |
1.7770 |
| 2.5978 |
4.0768 |
3.4285 |
2.2851 |
| H7 |
2.1974 |
1.0883 |
2.1090 |
2.6301 |
3.0868 |
2.5978 |
| 2.4622 |
3.0856 |
3.5082 |
| H8 |
3.4940 |
2.1170 |
1.0853 |
4.3610 |
3.7044 |
4.0768 |
2.4622 |
| 1.8469 |
5.2326 |
| H9 |
2.7601 |
2.1180 |
1.0871 |
3.8399 |
2.4209 |
3.4285 |
3.0856 |
1.8469 |
| 4.5104 |
| H10 |
1.9537 |
3.2019 |
4.2920 |
0.9682 |
2.3769 |
2.2851 |
3.5082 |
5.2326 |
4.5104 |
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Maximum atom distance is 5.2326Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.885 |
|
C2 |
C1 |
O4 |
107.754 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.350 |
|
C1 |
O4 |
H10 |
107.775 |
|
C2 |
C1 |
H5 |
109.884 |
|
C2 |
C1 |
H6 |
109.632 |
|
C2 |
C3 |
H8 |
121.793 |
|
C2 |
C3 |
H9 |
121.743 |
|
C3 |
C2 |
H7 |
120.762 |
|
O4 |
C1 |
H5 |
111.461 |
|
O4 |
C1 |
H6 |
110.432 |
|
H5 |
C1 |
H6 |
107.676 |
|
H8 |
C3 |
H9 |
116.465 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.