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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
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2374 |
-0.0101 |
0.4807 |
|
0.2386 |
-0.0137 |
0.4800 |
| C2 |
0.9106 |
-0.7450 |
-0.1336 |
|
-0.9342 |
-0.7168 |
-0.1245 |
| C3 |
0.8934 |
0.7728 |
-0.1391 |
|
-0.8689 |
0.7997 |
-0.1426 |
| O4 |
-1.4674 |
-0.1115 |
-0.1988 |
|
1.4624 |
-0.1597 |
-0.2026 |
| H5 |
-0.3110 |
-0.0119 |
1.5737 |
|
0.3160 |
-0.0089 |
1.5727 |
| H6 |
1.6093 |
-1.2641 |
0.5205 |
|
-1.6469 |
-1.2080 |
0.5362 |
| H7 |
0.7052 |
-1.2415 |
-1.0808 |
|
-0.7480 |
-1.2273 |
-1.0681 |
| H8 |
1.5794 |
1.3113 |
0.5143 |
|
-1.5351 |
1.3651 |
0.5084 |
| H9 |
0.6853 |
1.2554 |
-1.0933 |
|
-0.6489 |
1.2676 |
-1.1015 |
| H10 |
-1.9290 |
0.7366 |
-0.0920 |
|
1.9511 |
0.6741 |
-0.1043 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4951 |
1.5086 |
1.4089 |
1.0954 |
2.2326 |
2.2007 |
2.2467 |
2.2204 |
1.9357 |
| C2 |
1.4951 |
|
1.5179 |
2.4617 |
2.2236 |
1.0889 |
1.0889 |
2.2573 |
2.2301 |
3.2031 |
| C3 |
1.5086 |
1.5179 |
| 2.5217 |
2.2361 |
2.2576 |
2.2315 |
1.0896 |
1.0894 |
2.8230 |
| O4 |
1.4089 |
2.4617 |
2.5217 |
| 2.1186 |
3.3633 |
2.6028 |
3.4374 |
2.7023 |
0.9714 |
| H5 |
1.0954 |
2.2236 |
2.2361 |
2.1186 |
| 2.5229 |
3.0969 |
2.5391 |
3.1163 |
2.4398 |
| H6 |
2.2326 |
1.0889 |
2.2576 |
3.3633 |
2.5229 |
| 1.8390 |
2.5756 |
3.1315 |
4.1107 |
| H7 |
2.2007 |
1.0889 |
2.2315 |
2.6028 |
3.0969 |
1.8390 |
| 3.1345 |
2.4970 |
3.4394 |
| H8 |
2.2467 |
2.2573 |
1.0896 |
3.4374 |
2.5391 |
2.5756 |
3.1345 |
| 1.8403 |
3.6064 |
| H9 |
2.2204 |
2.2301 |
1.0894 |
2.7023 |
3.1163 |
3.1315 |
2.4970 |
1.8403 |
| 2.8471 |
| H10 |
1.9357 |
3.2031 |
2.8230 |
0.9714 |
2.4398 |
4.1107 |
3.4394 |
3.6064 |
2.8471 |
|
Maximum atom distance is 4.1107Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.084 |
|
C1 |
C3 |
C2 |
59.208 |
|
C2 |
C1 |
C3 |
60.708 |
|
C2 |
C1 |
O4 |
115.896 |
|
C3 |
C1 |
O4 |
119.580 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.700 |
|
C1 |
C2 |
H7 |
115.895 |
|
C1 |
C3 |
H8 |
118.818 |
|
C1 |
C3 |
H9 |
116.523 |
|
C1 |
O4 |
H10 |
107.395 |
|
C2 |
C1 |
H5 |
117.436 |
|
C2 |
C3 |
H8 |
119.006 |
|
C2 |
C3 |
H9 |
116.633 |
|
C3 |
C1 |
H5 |
117.464 |
|
C3 |
C2 |
H6 |
119.085 |
|
C3 |
C2 |
H7 |
116.787 |
|
O4 |
C1 |
H5 |
114.987 |
|
H6 |
C2 |
H7 |
115.226 |
|
H8 |
C3 |
H9 |
115.246 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.