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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
B3PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1337 |
|
2.1237 |
0.2057 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9241 |
|
0.9198 |
0.0891 |
0.0000 |
| C3 |
0.0000 |
1.2398 |
0.0285 |
|
-0.0912 |
1.2367 |
0.0000 |
| C4 |
0.0000 |
-1.2398 |
0.0285 |
|
0.1479 |
-1.2312 |
0.0000 |
| C5 |
0.3002 |
0.7099 |
-1.3768 |
|
-1.4389 |
0.5738 |
0.3002 |
| C6 |
-0.3002 |
-0.7099 |
-1.3768 |
|
-1.3020 |
-0.8394 |
-0.3002 |
| H7 |
-1.0075 |
1.6779 |
0.0801 |
|
-0.0820 |
1.6778 |
-1.0075 |
| H8 |
1.0075 |
-1.6779 |
0.0801 |
|
0.2415 |
-1.6624 |
1.0075 |
| H9 |
0.6951 |
1.9956 |
0.4063 |
|
0.2120 |
2.0255 |
0.6951 |
| H10 |
-0.6951 |
-1.9956 |
0.4063 |
|
0.5969 |
-1.9472 |
-0.6951 |
| H11 |
-0.1067 |
1.3407 |
-2.1732 |
|
-2.2924 |
1.1249 |
-0.1067 |
| H12 |
0.1067 |
-1.3407 |
-2.1732 |
|
-2.0338 |
-1.5440 |
0.1067 |
| H13 |
1.3858 |
0.6523 |
-1.5301 |
|
-1.5859 |
0.5017 |
1.3858 |
| H14 |
-1.3858 |
-0.6523 |
-1.5301 |
|
-1.4601 |
-0.7968 |
-1.3858 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2096 |
2.4431 |
2.4431 |
3.5941 |
3.5941 |
2.8368 |
2.8368 |
2.7294 |
2.7294 |
4.5120 |
4.5120 |
3.9711 |
3.9711 |
| C2 |
1.2096 |
|
1.5294 |
1.5294 |
2.4266 |
2.4266 |
2.1314 |
2.1314 |
2.1757 |
2.1757 |
3.3767 |
3.3767 |
2.8929 |
2.8929 |
| C3 |
2.4431 |
1.5294 |
| 2.4795 |
1.5316 |
2.4220 |
1.0999 |
3.0872 |
1.0942 |
3.3307 |
2.2066 |
3.3938 |
2.1668 |
2.8160 |
| C4 |
2.4431 |
1.5294 |
2.4795 |
| 2.4220 |
1.5316 |
3.0872 |
1.0999 |
3.3307 |
1.0942 |
3.3938 |
2.2066 |
2.8160 |
2.1668 |
| C5 |
3.5941 |
2.4266 |
1.5316 |
2.4220 |
|
1.5415 |
2.1840 |
2.8853 |
2.2335 |
3.3897 |
1.0944 |
2.2083 |
1.0979 |
2.1729 |
| C6 |
3.5941 |
2.4266 |
2.4220 |
1.5316 |
1.5415 |
| 2.8853 |
2.1840 |
3.3897 |
2.2335 |
2.2083 |
1.0944 |
2.1729 |
1.0979 |
| H7 |
2.8368 |
2.1314 |
1.0999 |
3.0872 |
2.1840 |
2.8853 |
| 3.9144 |
1.7624 |
3.7013 |
2.4500 |
3.9283 |
3.0615 |
2.8576 |
| H8 |
2.8368 |
2.1314 |
3.0872 |
1.0999 |
2.8853 |
2.1840 |
3.9144 |
| 3.7013 |
1.7624 |
3.9283 |
2.4500 |
2.8576 |
3.0615 |
| H9 |
2.7294 |
2.1757 |
1.0942 |
3.3307 |
2.2335 |
3.3897 |
1.7624 |
3.7013 |
| 4.2265 |
2.7795 |
4.2581 |
2.4559 |
3.8848 |
| H10 |
2.7294 |
2.1757 |
3.3307 |
1.0942 |
3.3897 |
2.2335 |
3.7013 |
1.7624 |
4.2265 |
| 4.2581 |
2.7795 |
3.8848 |
2.4559 |
| H11 |
4.5120 |
3.3767 |
2.2066 |
3.3938 |
1.0944 |
2.2083 |
2.4500 |
3.9283 |
2.7795 |
4.2581 |
| 2.6899 |
1.7650 |
2.4539 |
| H12 |
4.5120 |
3.3767 |
3.3938 |
2.2066 |
2.2083 |
1.0944 |
3.9283 |
2.4500 |
4.2581 |
2.7795 |
2.6899 |
| 2.4539 |
1.7650 |
| H13 |
3.9711 |
2.8929 |
2.1668 |
2.8160 |
1.0979 |
2.1729 |
3.0615 |
2.8576 |
2.4559 |
3.8848 |
1.7650 |
2.4539 |
| 3.0633 |
| H14 |
3.9711 |
2.8929 |
2.8160 |
2.1668 |
2.1729 |
1.0979 |
2.8576 |
3.0615 |
3.8848 |
2.4559 |
2.4539 |
1.7650 |
3.0633 |
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Maximum atom distance is 4.5120Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.843 |
|
O1 |
C2 |
C4 |
125.843 |
|
C2 |
C3 |
C5 |
104.883 |
|
C2 |
C4 |
C6 |
104.883 |
|
C3 |
C2 |
C4 |
108.313 |
|
C3 |
C5 |
C6 |
104.022 |
|
C4 |
C6 |
C5 |
104.022 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.185 |
|
C2 |
C3 |
H9 |
110.965 |
|
C2 |
C4 |
H8 |
107.185 |
|
C2 |
C4 |
H10 |
110.965 |
|
C3 |
C5 |
H11 |
113.291 |
|
C3 |
C5 |
H13 |
109.883 |
|
C4 |
C6 |
H12 |
113.291 |
|
C4 |
C6 |
H14 |
109.883 |
|
C5 |
C3 |
H7 |
111.127 |
|
C5 |
C3 |
H9 |
115.550 |
|
C5 |
C6 |
H12 |
112.708 |
|
C5 |
C6 |
H14 |
109.683 |
|
C6 |
C4 |
H8 |
111.127 |
|
C6 |
C4 |
H10 |
115.550 |
|
C6 |
C5 |
H11 |
112.708 |
|
C6 |
C5 |
H13 |
109.683 |
|
H7 |
C3 |
H9 |
106.887 |
|
H8 |
C4 |
H10 |
106.887 |
|
H11 |
C5 |
H13 |
107.236 |
|
H12 |
C6 |
H14 |
107.236 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.