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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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Geometry for C3H5OH (Cyclopropanol)
1A C1
1910171554
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 INChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2358 |
-0.0102 |
0.4804 |
|
0.2369 |
-0.0133 |
0.4798 |
| C2 |
0.9119 |
-0.7451 |
-0.1337 |
|
-0.9355 |
-0.7169 |
-0.1242 |
| C3 |
0.8939 |
0.7734 |
-0.1389 |
|
-0.8693 |
0.8002 |
-0.1434 |
| O4 |
-1.4690 |
-0.1115 |
-0.1989 |
|
1.4641 |
-0.1600 |
-0.2021 |
| H5 |
-0.3148 |
-0.0137 |
1.5723 |
|
0.3192 |
-0.0094 |
1.5715 |
| H6 |
1.6094 |
-1.2638 |
0.5220 |
|
-1.6472 |
-1.2071 |
0.5383 |
| H7 |
0.7095 |
-1.2419 |
-1.0814 |
|
-0.7521 |
-1.2285 |
-1.0679 |
| H8 |
1.5771 |
1.3124 |
0.5168 |
|
-1.5329 |
1.3666 |
0.5093 |
| H9 |
0.6880 |
1.2572 |
-1.0930 |
|
-0.6512 |
1.2684 |
-1.1025 |
| H10 |
-1.9373 |
0.7329 |
-0.0918 |
|
1.9594 |
0.6700 |
-0.1042 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4948 |
1.5079 |
1.4116 |
1.0948 |
2.2312 |
2.2022 |
2.2444 |
2.2215 |
1.9429 |
| C2 |
1.4948 |
|
1.5186 |
2.4646 |
2.2249 |
1.0888 |
1.0890 |
2.2581 |
2.2315 |
3.2101 |
| C3 |
1.5079 |
1.5186 |
| 2.5239 |
2.2380 |
2.2581 |
2.2324 |
1.0896 |
1.0894 |
2.8320 |
| O4 |
1.4116 |
2.4646 |
2.5239 |
| 2.1164 |
3.3652 |
2.6082 |
3.4378 |
2.7066 |
0.9715 |
| H5 |
1.0948 |
2.2249 |
2.2380 |
2.1164 |
| 2.5236 |
3.0984 |
2.5401 |
3.1185 |
2.4412 |
| H6 |
2.2312 |
1.0888 |
2.2581 |
3.3652 |
2.5236 |
| 1.8388 |
2.5764 |
3.1325 |
4.1162 |
| H7 |
2.2022 |
1.0890 |
2.2324 |
2.6082 |
3.0984 |
1.8388 |
| 3.1355 |
2.4992 |
3.4475 |
| H8 |
2.2444 |
2.2581 |
1.0896 |
3.4378 |
2.5401 |
2.5764 |
3.1355 |
| 1.8399 |
3.6136 |
| H9 |
2.2215 |
2.2315 |
1.0894 |
2.7066 |
3.1185 |
3.1325 |
2.4992 |
1.8399 |
| 2.8583 |
| H10 |
1.9429 |
3.2101 |
2.8320 |
0.9715 |
2.4412 |
4.1162 |
3.4475 |
3.6136 |
2.8583 |
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Maximum atom distance is 4.1162Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.047 |
|
C1 |
C3 |
C2 |
59.192 |
|
C2 |
C1 |
C3 |
60.762 |
|
C2 |
C1 |
O4 |
115.964 |
|
C3 |
C1 |
O4 |
119.617 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.599 |
|
C1 |
C2 |
H7 |
116.050 |
|
C1 |
C3 |
H8 |
118.662 |
|
C1 |
C3 |
H9 |
116.669 |
|
C1 |
O4 |
H10 |
107.803 |
|
C2 |
C1 |
H5 |
117.617 |
|
C2 |
C3 |
H8 |
119.024 |
|
C2 |
C3 |
H9 |
116.696 |
|
C3 |
C1 |
H5 |
117.732 |
|
C3 |
C2 |
H6 |
119.073 |
|
C3 |
C2 |
H7 |
116.807 |
|
O4 |
C1 |
H5 |
114.627 |
|
H6 |
C2 |
H7 |
115.203 |
|
H8 |
C3 |
H9 |
115.210 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.