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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
CCSD/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5892 |
0.4441 |
0.3069 |
|
0.5752 |
0.5149 |
0.2064 |
| C2 |
-0.6709 |
-0.3638 |
0.2687 |
|
-0.6700 |
-0.3069 |
0.3341 |
| C3 |
-1.8218 |
0.0841 |
-0.2298 |
|
-1.8179 |
-0.0093 |
-0.2719 |
| O4 |
1.6127 |
-0.2960 |
-0.3576 |
|
1.6244 |
-0.3356 |
-0.2546 |
| H5 |
0.4223 |
1.4124 |
-0.1786 |
|
0.4018 |
1.3428 |
-0.4905 |
| H6 |
0.8702 |
0.6292 |
1.3515 |
|
0.8317 |
0.9398 |
1.1852 |
| H7 |
-0.5984 |
-1.3623 |
0.6874 |
|
-0.5890 |
-1.1814 |
0.9715 |
| H8 |
-2.7173 |
-0.5235 |
-0.2236 |
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-2.7029 |
-0.6182 |
-0.1410 |
| H9 |
-1.9035 |
1.0747 |
-0.6630 |
|
-1.9076 |
0.8540 |
-0.9216 |
| H10 |
2.4463 |
0.1503 |
-0.1883 |
|
2.4467 |
0.1551 |
-0.1787 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4974 |
2.4962 |
1.4271 |
1.0960 |
1.0974 |
2.1951 |
3.4858 |
2.7481 |
1.9443 |
| C2 |
1.4974 |
|
1.3318 |
2.3689 |
2.1331 |
2.1292 |
1.0852 |
2.1108 |
2.1110 |
3.1922 |
| C3 |
2.4962 |
1.3318 |
| 3.4578 |
2.6082 |
3.1693 |
2.1048 |
1.0822 |
1.0842 |
4.2688 |
| O4 |
1.4271 |
2.3689 |
3.4578 |
| 2.0899 |
2.0804 |
2.6679 |
4.3380 |
3.7862 |
0.9606 |
| H5 |
1.0960 |
2.1331 |
2.6082 |
2.0899 |
| 1.7763 |
3.0807 |
3.6887 |
2.3996 |
2.3853 |
| H6 |
1.0974 |
2.1292 |
3.1693 |
2.0804 |
1.7763 |
| 2.5620 |
4.0841 |
3.4569 |
2.2548 |
| H7 |
2.1951 |
1.0852 |
2.1048 |
2.6679 |
3.0807 |
2.5620 |
| 2.4543 |
3.0767 |
3.5107 |
| H8 |
3.4858 |
2.1108 |
1.0822 |
4.3380 |
3.6887 |
4.0841 |
2.4543 |
| 1.8464 |
5.2074 |
| H9 |
2.7481 |
2.1110 |
1.0842 |
3.7862 |
2.3996 |
3.4569 |
3.0767 |
1.8464 |
| 4.4722 |
| H10 |
1.9443 |
3.1922 |
4.2688 |
0.9606 |
2.3853 |
2.2548 |
3.5107 |
5.2074 |
4.4722 |
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Maximum atom distance is 5.2074Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.735 |
|
C2 |
C1 |
O4 |
108.167 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.490 |
|
C1 |
O4 |
H10 |
107.419 |
|
C2 |
C1 |
H5 |
109.705 |
|
C2 |
C1 |
H6 |
109.316 |
|
C2 |
C3 |
H8 |
121.609 |
|
C2 |
C3 |
H9 |
121.464 |
|
C3 |
C2 |
H7 |
120.773 |
|
O4 |
C1 |
H5 |
111.169 |
|
O4 |
C1 |
H6 |
110.305 |
|
H5 |
C1 |
H6 |
108.163 |
|
H8 |
C3 |
H9 |
116.927 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.