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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 C3H6O (2-Propen-1-ol)
1A C1
1910171554
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 INChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N
HF/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5763 |
0.4873 |
0.2500 |
|
0.5644 |
0.5268 |
0.1897 |
| C2 |
-0.6673 |
-0.3545 |
0.2341 |
|
-0.6648 |
-0.3322 |
0.2711 |
| C3 |
-1.8581 |
0.0588 |
-0.1975 |
|
-1.8557 |
-0.0024 |
-0.2267 |
| O4 |
1.6506 |
-0.3159 |
-0.2831 |
|
1.6596 |
-0.3204 |
-0.2176 |
| H5 |
0.4421 |
1.3857 |
-0.3412 |
|
0.4241 |
1.3355 |
-0.5181 |
| H6 |
0.8136 |
0.7778 |
1.2698 |
|
0.7817 |
0.9553 |
1.1643 |
| H7 |
-0.5409 |
-1.3505 |
0.6180 |
|
-0.5275 |
-1.2655 |
0.7864 |
| H8 |
-2.7188 |
-0.5822 |
-0.1624 |
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-2.7060 |
-0.6486 |
-0.1169 |
| H9 |
-2.0102 |
1.0432 |
-0.6030 |
|
-2.0181 |
0.9161 |
-0.7622 |
| H10 |
2.5047 |
0.1039 |
-0.2368 |
|
2.5058 |
0.1173 |
-0.2173 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5018 |
2.5120 |
1.4433 |
1.0838 |
1.0865 |
2.1819 |
3.4887 |
2.7797 |
2.0255 |
| C2 |
1.5018 |
|
1.3323 |
2.3752 |
2.1424 |
2.1326 |
1.0749 |
2.1018 |
2.1113 |
3.2394 |
| C3 |
2.5120 |
1.3323 |
| 3.5297 |
2.6594 |
3.1318 |
2.0943 |
1.0737 |
1.0755 |
4.3632 |
| O4 |
1.4433 |
2.3752 |
3.5297 |
| 2.0878 |
2.0756 |
2.5855 |
4.3791 |
3.9180 |
0.9528 |
| H5 |
1.0838 |
2.1424 |
2.6594 |
2.0878 |
| 1.7615 |
3.0615 |
3.7277 |
2.4899 |
2.4307 |
| H6 |
1.0865 |
2.1326 |
3.1318 |
2.0756 |
1.7615 |
| 2.6056 |
4.0470 |
3.3988 |
2.3630 |
| H7 |
2.1819 |
1.0749 |
2.0943 |
2.5855 |
3.0615 |
2.6056 |
| 2.4377 |
3.0626 |
3.4815 |
| H8 |
3.4887 |
2.1018 |
1.0737 |
4.3791 |
3.7277 |
4.0470 |
2.4377 |
| 1.8270 |
5.2688 |
| H9 |
2.7797 |
2.1113 |
1.0755 |
3.9180 |
2.4899 |
3.3988 |
3.0626 |
1.8270 |
| 4.6261 |
| H10 |
2.0255 |
3.2394 |
4.3632 |
0.9528 |
2.4307 |
2.3630 |
3.4815 |
5.2688 |
4.6261 |
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Maximum atom distance is 5.2688Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.731 |
|
C2 |
C1 |
O4 |
107.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.716 |
|
C1 |
O4 |
H10 |
113.837 |
|
C2 |
C1 |
H5 |
110.871 |
|
C2 |
C1 |
H6 |
109.919 |
|
C2 |
C3 |
H8 |
121.379 |
|
C2 |
C3 |
H9 |
122.171 |
|
C3 |
C2 |
H7 |
120.548 |
|
O4 |
C1 |
H5 |
110.604 |
|
O4 |
C1 |
H6 |
109.444 |
|
H5 |
C1 |
H6 |
108.503 |
|
H8 |
C3 |
H9 |
116.449 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.