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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 C5H8O (Methyl cyclopropyl ketone)
1A' CS
1910171554
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 INChIKey=HVCFCNAITDHQFX-UHFFFAOYSA-N
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.4969 |
-0.5701 |
0.0000 |
|
-0.2725 |
-1.5784 |
0.0000 |
| C2 |
-0.2891 |
-0.7593 |
0.0000 |
|
-0.6898 |
-0.4293 |
0.0000 |
| C3 |
0.3069 |
-2.1555 |
0.0000 |
|
-2.1743 |
-0.1121 |
0.0000 |
| C4 |
0.6904 |
0.3679 |
0.0000 |
|
0.2287 |
0.7481 |
0.0000 |
| C5 |
0.3069 |
1.6409 |
0.7434 |
|
1.5516 |
0.6158 |
0.7434 |
| C6 |
0.3069 |
1.6409 |
-0.7434 |
|
1.5516 |
0.6158 |
-0.7434 |
| H7 |
-0.4861 |
-2.9059 |
0.0000 |
|
-2.7588 |
-1.0343 |
0.0000 |
| H8 |
0.9473 |
-2.2902 |
-0.8816 |
|
-2.4293 |
0.4906 |
-0.8816 |
| H9 |
0.9473 |
-2.2902 |
0.8816 |
|
-2.4293 |
0.4906 |
0.8816 |
| H10 |
1.7418 |
0.0933 |
0.0000 |
|
-0.2424 |
1.7273 |
0.0000 |
| H11 |
-0.6571 |
1.6152 |
1.2425 |
|
1.7112 |
-0.3352 |
1.2425 |
| H12 |
1.1036 |
2.1569 |
1.2708 |
|
1.9053 |
1.4967 |
1.2708 |
| H13 |
-0.6571 |
1.6152 |
-1.2425 |
|
1.7112 |
-0.3352 |
-1.2425 |
| H14 |
1.1036 |
2.1569 |
-1.2708 |
|
1.9053 |
1.4967 |
-1.2708 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2225 |
2.4015 |
2.3799 |
2.9487 |
2.9487 |
2.5451 |
3.1161 |
3.1161 |
3.3059 |
2.6504 |
3.9767 |
2.6504 |
3.9767 |
| C2 |
1.2225 |
|
1.5181 |
1.4933 |
2.5824 |
2.5824 |
2.1557 |
2.1563 |
2.1563 |
2.2026 |
2.7050 |
3.4726 |
2.7050 |
3.4726 |
| C3 |
2.4015 |
1.5181 |
| 2.5523 |
3.8685 |
3.8685 |
1.0918 |
1.0979 |
1.0979 |
2.6676 |
4.0855 |
4.5658 |
4.0855 |
4.5658 |
| C4 |
2.3799 |
1.4933 |
2.5523 |
|
1.5233 |
1.5233 |
3.4788 |
2.8122 |
2.8122 |
1.0866 |
2.2170 |
2.2330 |
2.2170 |
2.2330 |
| C5 |
2.9487 |
2.5824 |
3.8685 |
1.5233 |
|
1.4868 |
4.6749 |
4.3017 |
3.9853 |
2.2375 |
1.0858 |
1.0859 |
2.2076 |
2.2267 |
| C6 |
2.9487 |
2.5824 |
3.8685 |
1.5233 |
1.4868 |
| 4.6749 |
3.9853 |
4.3017 |
2.2375 |
2.2076 |
2.2267 |
1.0858 |
1.0859 |
| H7 |
2.5451 |
2.1557 |
1.0918 |
3.4788 |
4.6749 |
4.6749 |
| 1.7919 |
1.7919 |
3.7362 |
4.6919 |
5.4566 |
4.6919 |
5.4566 |
| H8 |
3.1161 |
2.1563 |
1.0979 |
2.8122 |
4.3017 |
3.9853 |
1.7919 |
| 1.7632 |
2.6626 |
4.7263 |
4.9431 |
4.2375 |
4.4669 |
| H9 |
3.1161 |
2.1563 |
1.0979 |
2.8122 |
3.9853 |
4.3017 |
1.7919 |
1.7632 |
| 2.6626 |
4.2375 |
4.4669 |
4.7263 |
4.9431 |
| H10 |
3.3059 |
2.2026 |
2.6676 |
1.0866 |
2.2375 |
2.2375 |
3.7362 |
2.6626 |
2.6626 |
| 3.1007 |
2.5061 |
3.1007 |
2.5061 |
| H11 |
2.6504 |
2.7050 |
4.0855 |
2.2170 |
1.0858 |
2.2076 |
4.6919 |
4.7263 |
4.2375 |
3.1007 |
| 1.8423 |
2.4850 |
3.1161 |
| H12 |
3.9767 |
3.4726 |
4.5658 |
2.2330 |
1.0859 |
2.2267 |
5.4566 |
4.9431 |
4.4669 |
2.5061 |
1.8423 |
| 3.1161 |
2.5416 |
| H13 |
2.6504 |
2.7050 |
4.0855 |
2.2170 |
2.2076 |
1.0858 |
4.6919 |
4.2375 |
4.7263 |
3.1007 |
2.4850 |
3.1161 |
| 1.8423 |
| H14 |
3.9767 |
3.4726 |
4.5658 |
2.2330 |
2.2267 |
1.0859 |
5.4566 |
4.4669 |
4.9431 |
2.5061 |
3.1161 |
2.5416 |
1.8423 |
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Maximum atom distance is 5.4566Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.018 |
|
O1 |
C2 |
C4 |
122.088 |
|
C2 |
C4 |
C5 |
117.754 |
|
C2 |
C4 |
C6 |
117.754 |
|
C3 |
C2 |
C4 |
115.894 |
|
C4 |
C5 |
C6 |
60.788 |
|
C4 |
C6 |
C5 |
60.788 |
|
C5 |
C4 |
C6 |
58.423 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
110.304 |
|
C2 |
C3 |
H8 |
109.989 |
|
C2 |
C3 |
H9 |
109.989 |
|
C2 |
C4 |
H10 |
116.355 |
|
C4 |
C5 |
H11 |
115.344 |
|
C4 |
C5 |
H12 |
116.710 |
|
C4 |
C6 |
H13 |
115.344 |
|
C4 |
C6 |
H14 |
116.710 |
|
C5 |
C4 |
H10 |
117.050 |
|
C5 |
C6 |
H13 |
117.363 |
|
C5 |
C6 |
H14 |
119.057 |
|
C6 |
C4 |
H10 |
117.050 |
|
C6 |
C5 |
H11 |
117.363 |
|
C6 |
C5 |
H12 |
119.057 |
|
H7 |
C3 |
H8 |
109.836 |
|
H7 |
C3 |
H9 |
109.836 |
|
H8 |
C3 |
H9 |
106.826 |
|
H11 |
C5 |
H12 |
116.064 |
|
H13 |
C6 |
H14 |
116.064 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.