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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
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2532 |
0.0017 |
0.4769 |
|
-0.2494 |
0.0093 |
0.4788 |
| C2 |
0.9385 |
-0.7560 |
-0.1132 |
|
0.9141 |
-0.7843 |
-0.1203 |
| C3 |
0.9194 |
0.7770 |
-0.1532 |
|
0.9415 |
0.7486 |
-0.1600 |
| O4 |
-1.5111 |
-0.1202 |
-0.2214 |
|
-1.5157 |
-0.0739 |
-0.2100 |
| H5 |
-0.3163 |
0.0338 |
1.5837 |
|
-0.3032 |
0.0430 |
1.5860 |
| H6 |
1.6288 |
-1.2594 |
0.5762 |
|
1.5938 |
-1.3088 |
0.5639 |
| H7 |
0.7731 |
-1.2817 |
-1.0629 |
|
0.7255 |
-1.3044 |
-1.0688 |
| H8 |
1.5953 |
1.3308 |
0.5116 |
|
1.6390 |
1.2812 |
0.4996 |
| H9 |
0.7471 |
1.2480 |
-1.1299 |
|
0.7764 |
1.2249 |
-1.1354 |
| H10 |
-1.9672 |
0.7537 |
0.0291 |
|
-1.9430 |
0.8135 |
0.0439 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5305 |
1.5405 |
1.4439 |
1.1091 |
2.2677 |
2.2520 |
2.2769 |
2.2662 |
1.9246 |
| C2 |
1.5305 |
|
1.5336 |
2.5331 |
2.2534 |
1.0978 |
1.0980 |
2.2751 |
2.2553 |
3.2776 |
| C3 |
1.5405 |
1.5336 |
| 2.5917 |
2.2574 |
2.2765 |
2.2555 |
1.0979 |
1.0980 |
2.8925 |
| O4 |
1.4439 |
2.5331 |
2.5917 |
| 2.1702 |
3.4341 |
2.6972 |
3.5061 |
2.7924 |
1.0171 |
| H5 |
1.1091 |
2.2534 |
2.2574 |
2.1702 |
| 2.5438 |
3.1499 |
2.5467 |
3.1573 |
2.3793 |
| H6 |
2.2677 |
1.0978 |
2.2765 |
3.4341 |
2.5438 |
| 1.8492 |
2.5912 |
3.1584 |
4.1574 |
| H7 |
2.2520 |
1.0980 |
2.2555 |
2.6972 |
3.1499 |
1.8492 |
| 3.1591 |
2.5307 |
3.5839 |
| H8 |
2.2769 |
2.2751 |
1.0979 |
3.5061 |
2.5467 |
2.5912 |
3.1591 |
| 1.8495 |
3.6411 |
| H9 |
2.2662 |
2.2553 |
1.0980 |
2.7924 |
3.1573 |
3.1584 |
2.5307 |
1.8495 |
| 2.9925 |
| H10 |
1.9246 |
3.2776 |
2.8925 |
1.0171 |
2.3793 |
4.1574 |
3.5839 |
3.6411 |
2.9925 |
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Maximum atom distance is 4.1574Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.362 |
|
C1 |
C3 |
C2 |
59.720 |
|
C2 |
C1 |
C3 |
59.918 |
|
C2 |
C1 |
O4 |
116.749 |
|
C3 |
C1 |
O4 |
120.523 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.324 |
|
C1 |
C2 |
H7 |
116.947 |
|
C1 |
C3 |
H8 |
118.348 |
|
C1 |
C3 |
H9 |
117.408 |
|
C1 |
O4 |
H10 |
101.480 |
|
C2 |
C1 |
H5 |
116.319 |
|
C2 |
C3 |
H8 |
118.732 |
|
C2 |
C3 |
H9 |
116.997 |
|
C3 |
C1 |
H5 |
115.907 |
|
C3 |
C2 |
H6 |
118.855 |
|
C3 |
C2 |
H7 |
117.011 |
|
O4 |
C1 |
H5 |
115.818 |
|
H6 |
C2 |
H7 |
114.730 |
|
H8 |
C3 |
H9 |
114.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.