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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6674 |
-0.3929 |
0.0000 |
|
0.7619 |
-0.1386 |
0.0000 |
| C2 |
0.0000 |
0.7388 |
0.0000 |
|
-0.4826 |
-0.5593 |
0.0000 |
| C3 |
1.5036 |
0.8250 |
0.0000 |
|
-1.6774 |
0.3576 |
0.0000 |
| O4 |
-1.2626 |
-1.4016 |
0.0000 |
|
1.8716 |
0.2364 |
0.0000 |
| H5 |
-0.6060 |
1.6385 |
0.0000 |
|
-0.6116 |
-1.6364 |
0.0000 |
| H6 |
1.9597 |
-0.1660 |
0.0000 |
|
-1.3753 |
1.4059 |
0.0000 |
| H7 |
1.8649 |
1.3574 |
0.8843 |
|
-2.2987 |
0.1906 |
0.8843 |
| H8 |
1.8649 |
1.3574 |
-0.8843 |
|
-2.2987 |
0.1906 |
-0.8843 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3138 |
2.4893 |
1.1713 |
2.0323 |
2.6368 |
3.2028 |
3.2028 |
| C2 |
1.3138 |
|
1.5061 |
2.4851 |
1.0848 |
2.1585 |
2.1547 |
2.1547 |
| C3 |
2.4893 |
1.5061 |
| 3.5511 |
2.2610 |
1.0909 |
1.0936 |
1.0936 |
| O4 |
1.1713 |
2.4851 |
3.5511 |
| 3.1102 |
3.4511 |
4.2633 |
4.2633 |
| H5 |
2.0323 |
1.0848 |
2.2610 |
3.1102 |
| 3.1367 |
2.6394 |
2.6394 |
| H6 |
2.6368 |
2.1585 |
1.0909 |
3.4511 |
3.1367 |
| 1.7640 |
1.7640 |
| H7 |
3.2028 |
2.1547 |
1.0936 |
4.2633 |
2.6394 |
1.7640 |
| 1.7686 |
| H8 |
3.2028 |
2.1547 |
1.0936 |
4.2633 |
2.6394 |
1.7640 |
1.7686 |
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Maximum atom distance is 4.2633Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.814 |
|
C2 |
C1 |
O4 |
179.988 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
115.509 |
|
C2 |
C3 |
H6 |
111.427 |
|
C2 |
C3 |
H7 |
110.959 |
|
C2 |
C3 |
H8 |
110.959 |
|
C3 |
C2 |
H5 |
120.678 |
|
H6 |
C3 |
H7 |
107.708 |
|
H6 |
C3 |
H8 |
107.708 |
|
H7 |
C3 |
H8 |
107.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.