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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
HSEh1PBE/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 |
2.1859 |
|
2.1740 |
0.2279 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.9440 |
|
0.9388 |
0.0984 |
0.0000 |
C3 |
0.0000 |
1.2651 |
0.0203 |
|
-0.1117 |
1.2603 |
0.0000 |
C4 |
0.0000 |
-1.2651 |
0.0203 |
|
0.1521 |
-1.2561 |
0.0000 |
C5 |
0.2925 |
0.7197 |
-1.3959 |
|
-1.4633 |
0.5702 |
0.2925 |
C6 |
-0.2925 |
-0.7197 |
-1.3959 |
|
-1.3133 |
-0.8613 |
-0.2925 |
H7 |
-0.9979 |
1.7313 |
0.0639 |
|
-0.1170 |
1.7285 |
-0.9979 |
H8 |
0.9979 |
-1.7313 |
0.0639 |
|
0.2440 |
-1.7152 |
0.9979 |
H9 |
0.7335 |
2.0094 |
0.3629 |
|
0.1514 |
2.0363 |
0.7335 |
H10 |
-0.7335 |
-2.0094 |
0.3629 |
|
0.5704 |
-1.9606 |
-0.7335 |
H11 |
-0.1501 |
1.3433 |
-2.1855 |
|
-2.3136 |
1.1081 |
-0.1501 |
H12 |
0.1501 |
-1.3433 |
-2.1855 |
|
-2.0335 |
-1.5638 |
0.1501 |
H13 |
1.3791 |
0.6778 |
-1.5631 |
|
-1.6252 |
0.5112 |
1.3791 |
H14 |
-1.3791 |
-0.6778 |
-1.5631 |
|
-1.4839 |
-0.8371 |
-1.3791 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
O1 |
|
1.2419 |
2.5080 |
2.5080 |
3.6651 |
3.6651 |
2.9148 |
2.9148 |
2.8106 |
2.8106 |
4.5756 |
4.5756 |
4.0517 |
4.0517 |
C2 |
1.2419 |
|
1.5664 |
1.5664 |
2.4655 |
2.4655 |
2.1835 |
2.1835 |
2.2166 |
2.2166 |
3.4089 |
3.4089 |
2.9405 |
2.9405 |
C3 |
2.5080 |
1.5664 |
| 2.5302 |
1.5455 |
2.4557 |
1.1023 |
3.1584 |
1.0997 |
3.3731 |
2.2123 |
3.4193 |
2.1803 |
2.8607 |
C4 |
2.5080 |
1.5664 |
2.5302 |
| 2.4557 |
1.5455 |
3.1584 |
1.1023 |
3.3731 |
1.0997 |
3.4193 |
2.2123 |
2.8607 |
2.1803 |
C5 |
3.6651 |
2.4655 |
1.5455 |
2.4557 |
|
1.5537 |
2.1953 |
2.9386 |
2.2251 |
3.4050 |
1.0992 |
2.2135 |
1.1002 |
2.1852 |
C6 |
3.6651 |
2.4655 |
2.4557 |
1.5455 |
1.5537 |
| 2.9386 |
2.1953 |
3.4050 |
2.2251 |
2.2135 |
1.0992 |
2.1852 |
1.1002 |
H7 |
2.9148 |
2.1835 |
1.1023 |
3.1584 |
2.1953 |
2.9386 |
| 3.9965 |
1.7789 |
3.7619 |
2.4349 |
3.9787 |
3.0670 |
2.9319 |
H8 |
2.9148 |
2.1835 |
3.1584 |
1.1023 |
2.9386 |
2.1953 |
3.9965 |
| 3.7619 |
1.7789 |
3.9787 |
2.4349 |
2.9319 |
3.0670 |
H9 |
2.8106 |
2.2166 |
1.0997 |
3.3731 |
2.2251 |
3.4050 |
1.7789 |
3.7619 |
| 4.2782 |
2.7782 |
4.2515 |
2.4288 |
3.9235 |
H10 |
2.8106 |
2.2166 |
3.3731 |
1.0997 |
3.4050 |
2.2251 |
3.7619 |
1.7789 |
4.2782 |
| 4.2515 |
2.7782 |
3.9235 |
2.4288 |
H11 |
4.5756 |
3.4089 |
2.2123 |
3.4193 |
1.0992 |
2.2135 |
2.4349 |
3.9787 |
2.7782 |
4.2515 |
| 2.7033 |
1.7801 |
2.4460 |
H12 |
4.5756 |
3.4089 |
3.4193 |
2.2123 |
2.2135 |
1.0992 |
3.9787 |
2.4349 |
4.2515 |
2.7782 |
2.7033 |
| 2.4460 |
1.7801 |
H13 |
4.0517 |
2.9405 |
2.1803 |
2.8607 |
1.1002 |
2.1852 |
3.0670 |
2.9319 |
2.4288 |
3.9235 |
1.7801 |
2.4460 |
| 3.0734 |
H14 |
4.0517 |
2.9405 |
2.8607 |
2.1803 |
2.1852 |
1.1002 |
2.9319 |
3.0670 |
3.9235 |
2.4288 |
2.4460 |
1.7801 |
3.0734 |
|
Maximum atom distance is 4.5756Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
126.134 |
|
O1 |
C2 |
C4 |
126.134 |
C2 |
C3 |
C5 |
104.793 |
|
C2 |
C4 |
C6 |
104.793 |
C3 |
C2 |
C4 |
107.731 |
|
C3 |
C5 |
C6 |
104.813 |
C4 |
C6 |
C5 |
104.813 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H7 |
108.558 |
|
C2 |
C3 |
H9 |
111.281 |
C2 |
C4 |
H8 |
108.558 |
|
C2 |
C4 |
H10 |
111.281 |
C3 |
C5 |
H11 |
112.446 |
|
C3 |
C5 |
H13 |
109.851 |
C4 |
C6 |
H12 |
112.446 |
|
C4 |
C6 |
H14 |
109.851 |
C5 |
C3 |
H7 |
110.905 |
|
C5 |
C3 |
H9 |
113.457 |
C5 |
C6 |
H12 |
111.960 |
|
C5 |
C6 |
H14 |
109.672 |
C6 |
C4 |
H8 |
110.905 |
|
C6 |
C4 |
H10 |
113.457 |
C6 |
C5 |
H11 |
111.960 |
|
C6 |
C5 |
H13 |
109.672 |
H7 |
C3 |
H9 |
107.773 |
|
H8 |
C4 |
H10 |
107.773 |
H11 |
C5 |
H13 |
108.066 |
|
H12 |
C6 |
H14 |
108.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.