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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/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5855 |
0.4530 |
0.2702 |
|
-0.5838 |
-0.3978 |
0.3494 |
| C2 |
-0.6640 |
-0.3608 |
0.2400 |
|
0.6525 |
0.4171 |
0.1701 |
| C3 |
-1.8351 |
0.0746 |
-0.2056 |
|
1.8401 |
-0.0782 |
-0.1522 |
| O4 |
1.6271 |
-0.2997 |
-0.3243 |
|
-1.6244 |
0.1906 |
-0.4094 |
| H5 |
0.4196 |
1.4064 |
-0.2529 |
|
-0.3907 |
-1.4365 |
0.0429 |
| H6 |
0.8269 |
0.6862 |
1.3201 |
|
-0.8441 |
-0.4089 |
1.4204 |
| H7 |
-0.5631 |
-1.3714 |
0.6312 |
|
0.5265 |
1.4851 |
0.3368 |
| H8 |
-2.7224 |
-0.5488 |
-0.1767 |
|
2.7162 |
0.5555 |
-0.2400 |
| H9 |
-1.9502 |
1.0751 |
-0.6146 |
|
1.9807 |
-1.1399 |
-0.3382 |
| H10 |
2.4534 |
0.1494 |
-0.1409 |
|
-2.4469 |
-0.2267 |
-0.1500 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4915 |
2.4958 |
1.4159 |
1.1000 |
1.1023 |
2.1859 |
3.4851 |
2.7568 |
1.9365 |
| C2 |
1.4915 |
|
1.3265 |
2.3604 |
2.1308 |
2.1179 |
1.0883 |
2.1086 |
2.1087 |
3.1817 |
| C3 |
2.4958 |
1.3265 |
| 3.4844 |
2.6191 |
3.1286 |
2.0998 |
1.0848 |
1.0870 |
4.2896 |
| O4 |
1.4159 |
2.3604 |
3.4844 |
| 2.0914 |
2.0776 |
2.6189 |
4.3592 |
3.8434 |
0.9582 |
| H5 |
1.1000 |
2.1308 |
2.6191 |
2.0914 |
| 1.7773 |
3.0763 |
3.7015 |
2.4201 |
2.3935 |
| H6 |
1.1023 |
2.1179 |
3.1286 |
2.0776 |
1.7773 |
| 2.5769 |
4.0451 |
3.4069 |
2.2513 |
| H7 |
2.1859 |
1.0883 |
2.0998 |
2.6189 |
3.0763 |
2.5769 |
| 2.4478 |
3.0759 |
3.4653 |
| H8 |
3.4851 |
2.1086 |
1.0848 |
4.3592 |
3.7015 |
4.0451 |
2.4478 |
| 1.8507 |
5.2228 |
| H9 |
2.7568 |
2.1087 |
1.0870 |
3.8434 |
2.4201 |
3.4069 |
3.0759 |
1.8507 |
| 4.5247 |
| H10 |
1.9365 |
3.1817 |
4.2896 |
0.9582 |
2.3935 |
2.2513 |
3.4653 |
5.2228 |
4.5247 |
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Maximum atom distance is 5.2228Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.563 |
|
C2 |
C1 |
O4 |
108.524 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.945 |
|
C1 |
O4 |
H10 |
107.747 |
|
C2 |
C1 |
H5 |
109.690 |
|
C2 |
C1 |
H6 |
108.551 |
|
C2 |
C3 |
H8 |
121.636 |
|
C2 |
C3 |
H9 |
121.469 |
|
C3 |
C2 |
H7 |
120.488 |
|
O4 |
C1 |
H5 |
111.842 |
|
O4 |
C1 |
H6 |
110.567 |
|
H5 |
C1 |
H6 |
107.614 |
|
H8 |
C3 |
H9 |
116.894 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.