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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 C3H5OH (Cyclopropanol)
1A C1
1910171554
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 INChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N
CCSD/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2336 |
-0.0222 |
0.4849 |
|
0.2341 |
-0.0251 |
0.4845 |
| C2 |
0.9112 |
-0.7392 |
-0.1428 |
|
-0.9349 |
-0.7109 |
-0.1336 |
| C3 |
0.8778 |
0.7766 |
-0.1333 |
|
-0.8527 |
0.8032 |
-0.1386 |
| O4 |
-1.4613 |
-0.1138 |
-0.1928 |
|
1.4563 |
-0.1626 |
-0.1953 |
| H5 |
-0.3126 |
-0.0331 |
1.5670 |
|
0.3157 |
-0.0283 |
1.5665 |
| H6 |
1.6199 |
-1.2434 |
0.4996 |
|
-1.6576 |
-1.1859 |
0.5154 |
| H7 |
0.7060 |
-1.2245 |
-1.0871 |
|
-0.7480 |
-1.2113 |
-1.0736 |
| H8 |
1.5591 |
1.3040 |
0.5210 |
|
-1.5150 |
1.3583 |
0.5124 |
| H9 |
0.6605 |
1.2642 |
-1.0745 |
|
-0.6225 |
1.2746 |
-1.0849 |
| H10 |
-1.8747 |
0.7522 |
-0.1359 |
|
1.8975 |
0.6903 |
-0.1477 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4896 |
1.5018 |
1.4053 |
1.0851 |
2.2197 |
2.1908 |
2.2303 |
2.2104 |
1.9179 |
| C2 |
1.4896 |
|
1.5163 |
2.4540 |
2.2181 |
1.0813 |
1.0812 |
2.2440 |
2.2237 |
3.1600 |
| C3 |
1.5018 |
1.5163 |
| 2.5035 |
2.2280 |
2.2432 |
2.2234 |
1.0819 |
1.0820 |
2.7526 |
| O4 |
1.4053 |
2.4540 |
2.5035 |
| 2.1031 |
3.3540 |
2.5943 |
3.4121 |
2.6793 |
0.9614 |
| H5 |
1.0851 |
2.2181 |
2.2280 |
2.1031 |
| 2.5177 |
3.0824 |
2.5269 |
3.0996 |
2.4407 |
| H6 |
2.2197 |
1.0813 |
2.2432 |
3.3540 |
2.5177 |
| 1.8311 |
2.5482 |
3.1123 |
4.0742 |
| H7 |
2.1908 |
1.0812 |
2.2234 |
2.5943 |
3.0824 |
1.8311 |
| 3.1156 |
2.4891 |
3.3871 |
| H8 |
2.2303 |
2.2440 |
1.0819 |
3.4121 |
2.5269 |
2.5482 |
3.1156 |
| 1.8316 |
3.5394 |
| H9 |
2.2104 |
2.2237 |
1.0820 |
2.6793 |
3.0996 |
3.1123 |
2.4891 |
1.8316 |
| 2.7514 |
| H10 |
1.9179 |
3.1600 |
2.7526 |
0.9614 |
2.4407 |
4.0742 |
3.3871 |
3.5394 |
2.7514 |
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Maximum atom distance is 4.0742Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
59.944 |
|
C1 |
C3 |
C2 |
59.145 |
|
C2 |
C1 |
C3 |
60.911 |
|
C2 |
C1 |
O4 |
115.900 |
|
C3 |
C1 |
O4 |
118.861 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.541 |
|
C1 |
C2 |
H7 |
115.991 |
|
C1 |
C3 |
H8 |
118.448 |
|
C1 |
C3 |
H9 |
116.688 |
|
C1 |
O4 |
H10 |
106.762 |
|
C2 |
C1 |
H5 |
118.124 |
|
C2 |
C3 |
H8 |
118.505 |
|
C2 |
C3 |
H9 |
116.712 |
|
C3 |
C1 |
H5 |
118.018 |
|
C3 |
C2 |
H6 |
118.481 |
|
C3 |
C2 |
H7 |
116.739 |
|
O4 |
C1 |
H5 |
114.625 |
|
H6 |
C2 |
H7 |
115.720 |
|
H8 |
C3 |
H9 |
115.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.