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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5716 |
0.5039 |
0.2248 |
|
0.5591 |
0.5371 |
0.1738 |
| C2 |
-0.6639 |
-0.3569 |
0.2192 |
|
-0.6604 |
-0.3430 |
0.2497 |
| C3 |
-1.8645 |
0.0490 |
-0.1835 |
|
-1.8622 |
-0.0084 |
-0.2109 |
| O4 |
1.6661 |
-0.3370 |
-0.2662 |
|
1.6756 |
-0.3320 |
-0.2060 |
| H5 |
0.4074 |
1.3972 |
-0.3970 |
|
0.3878 |
1.3516 |
-0.5465 |
| H6 |
0.7647 |
0.8452 |
1.2564 |
|
0.7310 |
0.9957 |
1.1629 |
| H7 |
-0.5053 |
-1.3608 |
0.6035 |
|
-0.4893 |
-1.2942 |
0.7464 |
| H8 |
-2.7333 |
-0.5988 |
-0.1369 |
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-2.7197 |
-0.6639 |
-0.1025 |
| H9 |
-2.0275 |
1.0474 |
-0.5807 |
|
-2.0375 |
0.9358 |
-0.7198 |
| H10 |
2.5065 |
0.1892 |
-0.1788 |
|
2.5050 |
0.2170 |
-0.1679 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5058 |
2.5116 |
1.4650 |
1.1007 |
1.1037 |
2.1864 |
3.5027 |
2.7748 |
2.0014 |
| C2 |
1.5058 |
|
1.3298 |
2.3801 |
2.1457 |
2.1358 |
1.0867 |
2.1137 |
2.1145 |
3.2416 |
| C3 |
2.5116 |
1.3298 |
| 3.5526 |
2.6504 |
3.1016 |
2.1106 |
1.0848 |
1.0868 |
4.3732 |
| O4 |
1.4650 |
2.3801 |
3.5526 |
| 2.1468 |
2.1280 |
2.5534 |
4.4090 |
3.9570 |
0.9954 |
| H5 |
1.1007 |
2.1457 |
2.6504 |
2.1468 |
| 1.7794 |
3.0726 |
3.7304 |
2.4667 |
2.4316 |
| H6 |
1.1037 |
2.1358 |
3.1016 |
2.1280 |
1.7794 |
| 2.6279 |
4.0327 |
3.3485 |
2.3504 |
| H7 |
2.1864 |
1.0867 |
2.1106 |
2.5534 |
3.0726 |
2.6279 |
| 2.4683 |
3.0853 |
3.4764 |
| H8 |
3.5027 |
2.1137 |
1.0848 |
4.4090 |
3.7304 |
4.0327 |
2.4683 |
| 1.8454 |
5.2988 |
| H9 |
2.7748 |
2.1145 |
1.0868 |
3.9570 |
2.4667 |
3.3485 |
3.0853 |
1.8454 |
| 4.6319 |
| H10 |
2.0014 |
3.2416 |
4.3732 |
0.9954 |
2.4316 |
2.3504 |
3.4764 |
5.2988 |
4.6319 |
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Maximum atom distance is 5.2988Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.572 |
|
C2 |
C1 |
O4 |
106.475 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.023 |
|
C1 |
O4 |
H10 |
107.333 |
|
C2 |
C1 |
H5 |
109.841 |
|
C2 |
C1 |
H6 |
108.895 |
|
C2 |
C3 |
H8 |
121.856 |
|
C2 |
C3 |
H9 |
121.766 |
|
C3 |
C2 |
H7 |
121.389 |
|
O4 |
C1 |
H5 |
112.826 |
|
O4 |
C1 |
H6 |
111.105 |
|
H5 |
C1 |
H6 |
107.651 |
|
H8 |
C3 |
H9 |
116.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.