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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
CISD/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5723 |
0.5076 |
0.2226 |
|
0.5601 |
0.5392 |
0.1740 |
| C2 |
-0.6655 |
-0.3598 |
0.2151 |
|
-0.6619 |
-0.3477 |
0.2444 |
| C3 |
-1.8675 |
0.0496 |
-0.1795 |
|
-1.8654 |
-0.0056 |
-0.2055 |
| O4 |
1.6687 |
-0.3370 |
-0.2564 |
|
1.6778 |
-0.3301 |
-0.1997 |
| H5 |
0.4181 |
1.3856 |
-0.4158 |
|
0.3988 |
1.3415 |
-0.5559 |
| H6 |
0.7672 |
0.8600 |
1.2439 |
|
0.7347 |
1.0017 |
1.1543 |
| H7 |
-0.5041 |
-1.3655 |
0.5859 |
|
-0.4876 |
-1.3051 |
0.7218 |
| H8 |
-2.7340 |
-0.5983 |
-0.1415 |
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-2.7207 |
-0.6624 |
-0.1089 |
| H9 |
-2.0366 |
1.0500 |
-0.5643 |
|
-2.0472 |
0.9448 |
-0.6963 |
| H10 |
2.5041 |
0.1797 |
-0.2060 |
|
2.5031 |
0.2050 |
-0.1947 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5116 |
2.5148 |
1.4644 |
1.0965 |
1.0979 |
2.1907 |
3.5053 |
2.7785 |
2.0057 |
| C2 |
1.5116 |
|
1.3297 |
2.3814 |
2.1491 |
2.1446 |
1.0839 |
2.1125 |
2.1154 |
3.2427 |
| C3 |
2.5148 |
1.3297 |
| 3.5580 |
2.6579 |
3.1023 |
2.1088 |
1.0826 |
1.0850 |
4.3736 |
| O4 |
1.4644 |
2.3814 |
3.5580 |
| 2.1346 |
2.1205 |
2.5472 |
4.4119 |
3.9683 |
0.9836 |
| H5 |
1.0965 |
2.1491 |
2.6579 |
2.1346 |
| 1.7757 |
3.0696 |
3.7345 |
2.4820 |
2.4186 |
| H6 |
1.0979 |
2.1446 |
3.1023 |
2.1205 |
1.7757 |
| 2.6462 |
4.0379 |
3.3417 |
2.3626 |
| H7 |
2.1907 |
1.0839 |
2.1088 |
2.5472 |
3.0696 |
2.6462 |
| 2.4678 |
3.0831 |
3.4734 |
| H8 |
3.5053 |
2.1125 |
1.0826 |
4.4119 |
3.7345 |
4.0379 |
2.4678 |
| 1.8389 |
5.2960 |
| H9 |
2.7785 |
2.1154 |
1.0850 |
3.9683 |
2.4820 |
3.3417 |
3.0831 |
1.8389 |
| 4.6372 |
| H10 |
2.0057 |
3.2427 |
4.3736 |
0.9836 |
2.4186 |
2.3626 |
3.4734 |
5.2960 |
4.6372 |
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Maximum atom distance is 5.2960Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.403 |
|
C2 |
C1 |
O4 |
106.290 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.129 |
|
C1 |
O4 |
H10 |
108.427 |
|
C2 |
C1 |
H5 |
109.962 |
|
C2 |
C1 |
H6 |
109.523 |
|
C2 |
C3 |
H8 |
121.923 |
|
C2 |
C3 |
H9 |
122.011 |
|
C3 |
C2 |
H7 |
121.456 |
|
O4 |
C1 |
H5 |
112.130 |
|
O4 |
C1 |
H6 |
110.887 |
|
H5 |
C1 |
H6 |
108.033 |
|
H8 |
C3 |
H9 |
116.065 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.