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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 C3H4O (allenol)
1A' CS
1910171554
InChI=1S/C3H4O/c1-2-3-4/h3-4H,1H2 INChIKey=YQTVBZHHWNMNKX-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6588 |
-0.4850 |
0.0000 |
|
-0.3092 |
0.7575 |
0.0000 |
| C2 |
0.0000 |
0.6415 |
0.0000 |
|
0.6220 |
-0.1569 |
0.0000 |
| C3 |
-0.6490 |
1.7731 |
0.0000 |
|
1.5606 |
-1.0629 |
0.0000 |
| O4 |
0.1138 |
-1.7413 |
0.0000 |
|
-1.6606 |
0.5363 |
0.0000 |
| H5 |
1.7379 |
-0.5226 |
0.0000 |
|
-0.0817 |
1.8129 |
0.0000 |
| H6 |
-0.9309 |
2.2686 |
0.9210 |
|
1.9721 |
-1.4574 |
0.9210 |
| H7 |
-0.9309 |
2.2686 |
-0.9210 |
|
1.9721 |
-1.4574 |
-0.9210 |
| H8 |
-0.8460 |
-1.6616 |
0.0000 |
|
-1.8180 |
-0.4140 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3050 |
2.6096 |
1.3694 |
1.0797 |
3.3103 |
3.3103 |
1.9102 |
| C2 |
1.3050 |
|
1.3046 |
2.3855 |
2.0917 |
2.0886 |
2.0886 |
2.4535 |
| C3 |
2.6096 |
1.3046 |
| 3.5963 |
3.3118 |
1.0831 |
1.0831 |
3.4403 |
| O4 |
1.3694 |
2.3855 |
3.5963 |
| 2.0304 |
4.2449 |
4.2449 |
0.9632 |
| H5 |
1.0797 |
2.0917 |
3.3118 |
2.0304 |
| 3.9701 |
3.9701 |
2.8237 |
| H6 |
3.3103 |
2.0886 |
1.0831 |
4.2449 |
3.9701 |
| 1.8420 |
4.0375 |
| H7 |
3.3103 |
2.0886 |
1.0831 |
4.2449 |
3.9701 |
1.8420 |
| 4.0375 |
| H8 |
1.9102 |
2.4535 |
3.4403 |
0.9632 |
2.8237 |
4.0375 |
4.0375 |
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Maximum atom distance is 4.2449Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.512 |
|
C2 |
C1 |
O4 |
126.227 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H8 |
108.700 |
|
C2 |
C1 |
H5 |
122.319 |
|
C2 |
C3 |
H6 |
121.754 |
|
C2 |
C3 |
H7 |
121.754 |
|
O4 |
C1 |
H5 |
111.454 |
|
H6 |
C3 |
H7 |
116.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.