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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 C3H4O (allenol)
1A' CS
1910171554
InChI=1S/C3H4O/c1-2-3-4/h3-4H,1H2 INChIKey=YQTVBZHHWNMNKX-UHFFFAOYSA-N
CCD/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6667 |
-0.4886 |
0.0000 |
|
-0.3117 |
0.7655 |
0.0000 |
C2 |
0.0000 |
0.6455 |
0.0000 |
|
0.6261 |
-0.1570 |
0.0000 |
C3 |
-0.6538 |
1.7883 |
0.0000 |
|
1.5755 |
-1.0692 |
0.0000 |
O4 |
0.1115 |
-1.7537 |
0.0000 |
|
-1.6739 |
0.5347 |
0.0000 |
H5 |
1.7463 |
-0.5282 |
0.0000 |
|
-0.0876 |
1.8223 |
0.0000 |
H6 |
-0.9333 |
2.2801 |
0.9241 |
|
1.9846 |
-1.4599 |
0.9241 |
H7 |
-0.9333 |
2.2801 |
-0.9241 |
|
1.9846 |
-1.4599 |
-0.9241 |
H8 |
-0.8488 |
-1.6740 |
0.0000 |
|
-1.8301 |
-0.4161 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.3155 |
2.6321 |
1.3816 |
1.0803 |
3.3286 |
3.3286 |
1.9240 |
C2 |
1.3155 |
|
1.3166 |
2.4018 |
2.1041 |
2.0969 |
2.0969 |
2.4699 |
C3 |
2.6321 |
1.3166 |
| 3.6237 |
3.3357 |
1.0835 |
1.0835 |
3.4678 |
O4 |
1.3816 |
2.4018 |
3.6237 |
| 2.0431 |
4.2682 |
4.2682 |
0.9636 |
H5 |
1.0803 |
2.1041 |
3.3357 |
2.0431 |
| 3.9901 |
3.9901 |
2.8367 |
H6 |
3.3286 |
2.0969 |
1.0835 |
4.2682 |
3.9901 |
| 1.8482 |
4.0615 |
H7 |
3.3286 |
2.0969 |
1.0835 |
4.2682 |
3.9901 |
1.8482 |
| 4.0615 |
H8 |
1.9240 |
2.4699 |
3.4678 |
0.9636 |
2.8367 |
4.0615 |
4.0615 |
|
Maximum atom distance is 4.2682Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
179.323 |
|
C2 |
C1 |
O4 |
125.854 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H8 |
108.948 |
|
C2 |
C1 |
H5 |
122.557 |
C2 |
C3 |
H6 |
121.472 |
|
C2 |
C3 |
H7 |
121.472 |
O4 |
C1 |
H5 |
111.589 |
|
H6 |
C3 |
H7 |
117.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.