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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 (Methylketene)
1A' CS
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2H,1H3 INChIKey=UYLUJGRCKKSWHS-UHFFFAOYSA-N
B97D3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7671 |
0.1320 |
-0.0000 |
|
-0.7648 |
0.1447 |
-0.0000 |
| C2 |
0.4782 |
0.5752 |
-0.0000 |
|
0.4876 |
0.5672 |
-0.0000 |
| C3 |
1.6897 |
-0.3368 |
0.0000 |
|
1.6838 |
-0.3647 |
0.0000 |
| O4 |
-1.8794 |
-0.2701 |
0.0000 |
|
-1.8836 |
-0.2390 |
0.0000 |
| H5 |
0.6073 |
1.6580 |
0.0000 |
|
0.6347 |
1.6477 |
0.0000 |
| H6 |
1.3943 |
-1.3942 |
-0.0001 |
|
1.3710 |
-1.4171 |
-0.0001 |
| H7 |
2.3149 |
-0.1626 |
-0.8899 |
|
2.3118 |
-0.2009 |
-0.8899 |
| H8 |
2.3147 |
-0.1628 |
0.8901 |
|
2.3117 |
-0.2011 |
0.8901 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3218 |
2.5011 |
1.1828 |
2.0537 |
2.6459 |
3.2214 |
3.2213 |
| C2 |
1.3218 |
|
1.5164 |
2.5046 |
1.0904 |
2.1721 |
2.1702 |
2.1702 |
| C3 |
2.5011 |
1.5164 |
| 3.5697 |
2.2695 |
1.0979 |
1.1015 |
1.1015 |
| O4 |
1.1828 |
2.5046 |
3.5697 |
| 3.1466 |
3.4613 |
4.2890 |
4.2889 |
| H5 |
2.0537 |
1.0904 |
2.2695 |
3.1466 |
| 3.1520 |
2.6499 |
2.6500 |
| H6 |
2.6459 |
2.1721 |
1.0979 |
3.4613 |
3.1520 |
| 1.7765 |
1.7765 |
| H7 |
3.2214 |
2.1702 |
1.1015 |
4.2890 |
2.6499 |
1.7765 |
| 1.7800 |
| H8 |
3.2213 |
2.1702 |
1.1015 |
4.2889 |
2.6500 |
1.7765 |
1.7800 |
|
Maximum atom distance is 4.2890Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.499 |
|
C2 |
C1 |
O4 |
179.509 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
116.352 |
|
C2 |
C3 |
H6 |
111.243 |
|
C2 |
C3 |
H7 |
111.054 |
|
C2 |
C3 |
H8 |
111.057 |
|
C3 |
C2 |
H5 |
120.149 |
|
H6 |
C3 |
H7 |
107.731 |
|
H6 |
C3 |
H8 |
107.731 |
|
H7 |
C3 |
H8 |
107.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.