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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5859 |
0.4504 |
0.2838 |
|
-0.5844 |
-0.4113 |
0.3407 |
| C2 |
-0.6659 |
-0.3628 |
0.2449 |
|
0.6559 |
0.4078 |
0.1964 |
| C3 |
-1.8369 |
0.0788 |
-0.2129 |
|
1.8415 |
-0.0788 |
-0.1687 |
| O4 |
1.6282 |
-0.2999 |
-0.3289 |
|
-1.6260 |
0.2171 |
-0.3974 |
| H5 |
0.4279 |
1.4110 |
-0.2330 |
|
-0.4027 |
-1.4373 |
-0.0187 |
| H6 |
0.8428 |
0.6684 |
1.3357 |
|
-0.8575 |
-0.4686 |
1.4094 |
| H7 |
-0.5782 |
-1.3778 |
0.6399 |
|
0.5459 |
1.4699 |
0.4282 |
| H8 |
-2.7290 |
-0.5454 |
-0.1894 |
|
2.7237 |
0.5570 |
-0.2278 |
| H9 |
-1.9465 |
1.0828 |
-0.6254 |
|
1.9735 |
-1.1324 |
-0.4190 |
| H10 |
2.4591 |
0.1617 |
-0.1917 |
|
-2.4525 |
-0.2321 |
-0.2037 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4933 |
2.5010 |
1.4229 |
1.1022 |
1.1045 |
2.1964 |
3.4935 |
2.7640 |
1.9541 |
| C2 |
1.4933 |
|
1.3326 |
2.3656 |
2.1380 |
2.1283 |
1.0927 |
2.1162 |
2.1182 |
3.1987 |
| C3 |
2.5010 |
1.3326 |
| 3.4876 |
2.6277 |
3.1507 |
2.1055 |
1.0891 |
1.0910 |
4.2969 |
| O4 |
1.4229 |
2.3656 |
3.4876 |
| 2.0922 |
2.0798 |
2.6398 |
4.3663 |
3.8442 |
0.9604 |
| H5 |
1.1022 |
2.1380 |
2.6277 |
2.0922 |
| 1.7846 |
3.0906 |
3.7143 |
2.4289 |
2.3851 |
| H6 |
1.1045 |
2.1283 |
3.1507 |
2.0798 |
1.7846 |
| 2.5865 |
4.0691 |
3.4348 |
2.2809 |
| H7 |
2.1964 |
1.0927 |
2.1055 |
2.6398 |
3.0906 |
2.5865 |
| 2.4508 |
3.0867 |
3.5053 |
| H8 |
3.4935 |
2.1162 |
1.0891 |
4.3663 |
3.7143 |
4.0691 |
2.4508 |
| 1.8584 |
5.2361 |
| H9 |
2.7640 |
2.1182 |
1.0910 |
3.8442 |
2.4289 |
3.4348 |
3.0867 |
1.8584 |
| 4.5217 |
| H10 |
1.9541 |
3.1987 |
4.2969 |
0.9604 |
2.3851 |
2.2809 |
3.5053 |
5.2361 |
4.5217 |
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Maximum atom distance is 5.2361Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.414 |
|
C2 |
C1 |
O4 |
108.401 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.412 |
|
C1 |
O4 |
H10 |
108.591 |
|
C2 |
C1 |
H5 |
110.012 |
|
C2 |
C1 |
H6 |
109.104 |
|
C2 |
C3 |
H8 |
121.501 |
|
C2 |
C3 |
H9 |
121.541 |
|
C3 |
C2 |
H7 |
120.168 |
|
O4 |
C1 |
H5 |
111.263 |
|
O4 |
C1 |
H6 |
110.106 |
|
H5 |
C1 |
H6 |
107.934 |
|
H8 |
C3 |
H9 |
116.957 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.