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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 (Cyclopentanone)
1A C2
1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N
PBEPBE/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.2119 |
|
2.2119 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9557 |
|
0.9557 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2769 |
0.0164 |
|
0.0164 |
1.2709 |
-0.1240 |
| C4 |
0.0000 |
-1.2769 |
0.0164 |
|
0.0164 |
-1.2709 |
0.1240 |
| C5 |
0.2931 |
0.7264 |
-1.4088 |
|
-1.4088 |
0.7515 |
0.2211 |
| C6 |
-0.2931 |
-0.7264 |
-1.4088 |
|
-1.4088 |
-0.7515 |
-0.2211 |
| H7 |
-1.0065 |
1.7454 |
0.0624 |
|
0.0624 |
1.6394 |
-1.1713 |
| H8 |
1.0065 |
-1.7454 |
0.0624 |
|
0.0624 |
-1.6394 |
1.1713 |
| H9 |
0.7385 |
2.0279 |
0.3617 |
|
0.3617 |
2.0900 |
0.5380 |
| H10 |
-0.7385 |
-2.0279 |
0.3617 |
|
0.3617 |
-2.0900 |
-0.5380 |
| H11 |
-0.1564 |
1.3518 |
-2.2052 |
|
-2.2052 |
1.3302 |
-0.2870 |
| H12 |
0.1564 |
-1.3518 |
-2.2052 |
|
-2.2052 |
-1.3302 |
0.2870 |
| H13 |
1.3879 |
0.6870 |
-1.5793 |
|
-1.5793 |
0.8185 |
1.3146 |
| H14 |
-1.3879 |
-0.6870 |
-1.5793 |
|
-1.5793 |
-0.8185 |
-1.3146 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2563 |
2.5399 |
2.5399 |
3.7045 |
3.7045 |
2.9462 |
2.9462 |
2.8427 |
2.8427 |
4.6220 |
4.6220 |
4.0953 |
4.0953 |
| C2 |
1.2563 |
|
1.5851 |
1.5851 |
2.4909 |
2.4909 |
2.2040 |
2.2040 |
2.2384 |
2.2384 |
3.4413 |
3.4413 |
2.9705 |
2.9705 |
| C3 |
2.5399 |
1.5851 |
| 2.5538 |
1.5557 |
2.4760 |
1.1112 |
3.1858 |
1.1084 |
3.4038 |
2.2283 |
3.4453 |
2.1956 |
2.8860 |
| C4 |
2.5399 |
1.5851 |
2.5538 |
| 2.4760 |
1.5557 |
3.1858 |
1.1112 |
3.4038 |
1.1084 |
3.4453 |
2.2283 |
2.8860 |
2.1956 |
| C5 |
3.7045 |
2.4909 |
1.5557 |
2.4760 |
|
1.5667 |
2.2117 |
2.9637 |
2.2421 |
3.4330 |
1.1078 |
2.2298 |
1.1087 |
2.2028 |
| C6 |
3.7045 |
2.4909 |
2.4760 |
1.5557 |
1.5667 |
| 2.9637 |
2.2117 |
3.4330 |
2.2421 |
2.2298 |
1.1078 |
2.2028 |
1.1087 |
| H7 |
2.9462 |
2.2040 |
1.1112 |
3.1858 |
2.2117 |
2.9637 |
| 4.0297 |
1.7929 |
3.7946 |
2.4534 |
4.0109 |
3.0901 |
2.9592 |
| H8 |
2.9462 |
2.2040 |
3.1858 |
1.1112 |
2.9637 |
2.2117 |
4.0297 |
| 3.7946 |
1.7929 |
4.0109 |
2.4534 |
2.9592 |
3.0901 |
| H9 |
2.8427 |
2.2384 |
1.1084 |
3.4038 |
2.2421 |
3.4330 |
1.7929 |
3.7946 |
| 4.3163 |
2.8012 |
4.2837 |
2.4469 |
3.9572 |
| H10 |
2.8427 |
2.2384 |
3.4038 |
1.1084 |
3.4330 |
2.2421 |
3.7946 |
1.7929 |
4.3163 |
| 4.2837 |
2.8012 |
3.9572 |
2.4469 |
| H11 |
4.6220 |
3.4413 |
2.2283 |
3.4453 |
1.1078 |
2.2298 |
2.4534 |
4.0109 |
2.8012 |
4.2837 |
| 2.7217 |
1.7941 |
2.4627 |
| H12 |
4.6220 |
3.4413 |
3.4453 |
2.2283 |
2.2298 |
1.1078 |
4.0109 |
2.4534 |
4.2837 |
2.8012 |
2.7217 |
| 2.4627 |
1.7941 |
| H13 |
4.0953 |
2.9705 |
2.1956 |
2.8860 |
1.1087 |
2.2028 |
3.0901 |
2.9592 |
2.4469 |
3.9572 |
1.7941 |
2.4627 |
| 3.0972 |
| H14 |
4.0953 |
2.9705 |
2.8860 |
2.1956 |
2.2028 |
1.1087 |
2.9592 |
3.0901 |
3.9572 |
2.4469 |
2.4627 |
1.7941 |
3.0972 |
|
Maximum atom distance is 4.6220Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
126.337 |
|
O1 |
C2 |
C4 |
126.337 |
|
C2 |
C3 |
C5 |
104.940 |
|
C2 |
C4 |
C6 |
104.940 |
|
C3 |
C2 |
C4 |
107.326 |
|
C3 |
C5 |
C6 |
104.932 |
|
C4 |
C6 |
C5 |
104.932 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.367 |
|
C2 |
C3 |
H9 |
111.172 |
|
C2 |
C4 |
H8 |
108.367 |
|
C2 |
C4 |
H10 |
111.172 |
|
C3 |
C5 |
H11 |
112.481 |
|
C3 |
C5 |
H13 |
109.844 |
|
C4 |
C6 |
H12 |
112.481 |
|
C4 |
C6 |
H14 |
109.844 |
|
C5 |
C3 |
H7 |
110.960 |
|
C5 |
C3 |
H9 |
113.555 |
|
C5 |
C6 |
H12 |
111.821 |
|
C5 |
C6 |
H14 |
109.657 |
|
C6 |
C4 |
H8 |
110.960 |
|
C6 |
C4 |
H10 |
113.555 |
|
C6 |
C5 |
H11 |
111.821 |
|
C6 |
C5 |
H13 |
109.657 |
|
H7 |
C3 |
H9 |
107.758 |
|
H8 |
C4 |
H10 |
107.758 |
|
H11 |
C5 |
H13 |
108.075 |
|
H12 |
C6 |
H14 |
108.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.