|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H5OH (Cyclopropanol)
1A C1
1910171554
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 INChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2398 |
-0.0079 |
0.4822 |
|
-0.2382 |
0.0029 |
0.4831 |
C2 |
0.9077 |
-0.7480 |
-0.1316 |
|
0.8838 |
-0.7765 |
-0.1292 |
C3 |
0.8982 |
0.7723 |
-0.1405 |
|
0.9211 |
0.7433 |
-0.1489 |
O4 |
-1.4661 |
-0.1091 |
-0.2024 |
|
-1.4695 |
-0.0654 |
-0.1968 |
H5 |
-0.3166 |
-0.0054 |
1.5786 |
|
-0.3112 |
0.0154 |
1.5796 |
H6 |
1.6068 |
-1.2722 |
0.5230 |
|
1.5688 |
-1.3173 |
0.5268 |
H7 |
0.6962 |
-1.2479 |
-1.0786 |
|
0.6537 |
-1.2763 |
-1.0720 |
H8 |
1.5904 |
1.3105 |
0.5116 |
|
1.6317 |
1.2644 |
0.4971 |
H9 |
0.6925 |
1.2556 |
-1.0981 |
|
0.7269 |
1.2259 |
-1.1093 |
H10 |
-1.9373 |
0.7339 |
-0.0782 |
|
-1.9140 |
0.7925 |
-0.0771 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4971 |
1.5138 |
1.4081 |
1.0990 |
2.2383 |
2.2023 |
2.2558 |
2.2278 |
1.9354 |
C2 |
1.4971 |
|
1.5204 |
2.4593 |
2.2306 |
1.0918 |
1.0915 |
2.2621 |
2.2349 |
3.2082 |
C3 |
1.5138 |
1.5204 |
| 2.5240 |
2.2441 |
2.2632 |
2.2366 |
1.0927 |
1.0922 |
2.8364 |
O4 |
1.4081 |
2.4593 |
2.5240 |
| 2.1222 |
3.3648 |
2.5962 |
3.4449 |
2.7063 |
0.9736 |
H5 |
1.0990 |
2.2306 |
2.2441 |
2.1222 |
| 2.5335 |
3.1033 |
2.5508 |
3.1262 |
2.4326 |
H6 |
2.2383 |
1.0918 |
2.2632 |
3.3648 |
2.5335 |
| 1.8426 |
2.5827 |
3.1390 |
4.1166 |
H7 |
2.2023 |
1.0915 |
2.2366 |
2.5962 |
3.1033 |
1.8426 |
| 3.1423 |
2.5036 |
3.4443 |
H8 |
2.2558 |
2.2621 |
1.0927 |
3.4449 |
2.5508 |
2.5827 |
3.1423 |
| 1.8441 |
3.6228 |
H9 |
2.2278 |
2.2349 |
1.0922 |
2.7063 |
3.1262 |
3.1390 |
2.5036 |
1.8441 |
| 2.8684 |
H10 |
1.9354 |
3.2082 |
2.8364 |
0.9736 |
2.4326 |
4.1166 |
3.4443 |
3.6228 |
2.8684 |
|
Maximum atom distance is 4.1166Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
60.214 |
|
C1 |
C3 |
C2 |
59.131 |
C2 |
C1 |
C3 |
60.654 |
|
C2 |
C1 |
O4 |
115.634 |
C3 |
C1 |
O4 |
119.456 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
118.836 |
|
C1 |
C2 |
H7 |
115.695 |
C1 |
C3 |
H8 |
118.982 |
|
C1 |
C3 |
H9 |
116.559 |
C1 |
O4 |
H10 |
107.288 |
|
C2 |
C1 |
H5 |
117.629 |
C2 |
C3 |
H8 |
119.015 |
|
C2 |
C3 |
H9 |
116.663 |
C3 |
C1 |
H5 |
117.501 |
|
C3 |
C2 |
H6 |
119.179 |
C3 |
C2 |
H7 |
116.850 |
|
O4 |
C1 |
H5 |
115.103 |
H6 |
C2 |
H7 |
115.116 |
|
H8 |
C3 |
H9 |
115.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.