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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
MP2/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5862 |
0.4422 |
0.3154 |
|
-0.5883 |
-0.3691 |
0.3955 |
C2 |
-0.6683 |
-0.3627 |
0.2774 |
|
0.6572 |
0.4273 |
0.2015 |
C3 |
-1.8134 |
0.0850 |
-0.2367 |
|
1.8194 |
-0.1059 |
-0.1742 |
O4 |
1.6046 |
-0.2948 |
-0.3674 |
|
-1.5988 |
0.1769 |
-0.4574 |
H5 |
0.4143 |
1.4138 |
-0.1596 |
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-0.3938 |
-1.4199 |
0.1568 |
H6 |
0.8762 |
0.6163 |
1.3580 |
|
-0.9009 |
-0.3073 |
1.4442 |
H7 |
-0.6048 |
-1.3571 |
0.7053 |
|
0.5720 |
1.4916 |
0.3913 |
H8 |
-2.7092 |
-0.5204 |
-0.2337 |
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2.7076 |
0.4993 |
-0.2903 |
H9 |
-1.8824 |
1.0715 |
-0.6783 |
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1.9104 |
-1.1655 |
-0.3790 |
H10 |
2.4416 |
0.1473 |
-0.1894 |
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-2.4345 |
-0.2274 |
-0.2009 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4910 |
2.4881 |
1.4306 |
1.0951 |
1.0960 |
2.1928 |
3.4767 |
2.7345 |
1.9453 |
C2 |
1.4910 |
|
1.3327 |
2.3636 |
2.1257 |
2.1240 |
1.0845 |
2.1098 |
2.1082 |
3.1858 |
C3 |
2.4881 |
1.3327 |
| 3.4416 |
2.5951 |
3.1717 |
2.1042 |
1.0811 |
1.0831 |
4.2557 |
O4 |
1.4306 |
2.3636 |
3.4416 |
| 2.0927 |
2.0827 |
2.6761 |
4.3218 |
3.7580 |
0.9631 |
H5 |
1.0951 |
2.1257 |
2.5951 |
2.0927 |
| 1.7756 |
3.0765 |
3.6746 |
2.3793 |
2.3905 |
H6 |
1.0960 |
2.1240 |
3.1717 |
2.0827 |
1.7756 |
| 2.5522 |
4.0842 |
3.4589 |
2.2505 |
H7 |
2.1928 |
1.0845 |
2.1042 |
2.6761 |
3.0765 |
2.5522 |
| 2.4516 |
3.0733 |
3.5135 |
H8 |
3.4767 |
2.1098 |
1.0811 |
4.3218 |
3.6746 |
4.0842 |
2.4516 |
| 1.8481 |
5.1940 |
H9 |
2.7345 |
2.1082 |
1.0831 |
3.7580 |
2.3793 |
3.4589 |
3.0733 |
1.8481 |
| 4.4486 |
H10 |
1.9453 |
3.1858 |
4.2557 |
0.9631 |
2.3905 |
2.2505 |
3.5135 |
5.1940 |
4.4486 |
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Maximum atom distance is 5.1940Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
123.469 |
|
C2 |
C1 |
O4 |
107.979 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.836 |
|
C1 |
O4 |
H10 |
107.092 |
C2 |
C1 |
H5 |
109.622 |
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C2 |
C1 |
H6 |
109.426 |
C2 |
C3 |
H8 |
121.521 |
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C2 |
C3 |
H9 |
121.195 |
C3 |
C2 |
H7 |
120.695 |
|
O4 |
C1 |
H5 |
111.208 |
O4 |
C1 |
H6 |
110.332 |
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H5 |
C1 |
H6 |
108.260 |
H8 |
C3 |
H9 |
117.284 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.