|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H8O (Cyclopentanone)
1A C2
1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1419 |
|
2.1419 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9281 |
|
0.9281 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2472 |
0.0255 |
|
0.0255 |
1.2398 |
-0.1351 |
| C4 |
0.0000 |
-1.2472 |
0.0255 |
|
0.0255 |
-1.2398 |
0.1351 |
| C5 |
0.3206 |
0.7044 |
-1.3793 |
|
-1.3793 |
0.7349 |
0.2424 |
| C6 |
-0.3206 |
-0.7044 |
-1.3793 |
|
-1.3793 |
-0.7349 |
-0.2424 |
| H7 |
-1.0214 |
1.6757 |
0.0587 |
|
0.0587 |
1.5552 |
-1.1969 |
| H8 |
1.0214 |
-1.6757 |
0.0587 |
|
0.0587 |
-1.5552 |
1.1969 |
| H9 |
0.6940 |
2.0127 |
0.4099 |
|
0.4099 |
2.0761 |
0.4718 |
| H10 |
-0.6940 |
-2.0127 |
0.4099 |
|
0.4099 |
-2.0761 |
-0.4718 |
| H11 |
-0.0532 |
1.3478 |
-2.1937 |
|
-2.1937 |
1.3341 |
-0.1989 |
| H12 |
0.0532 |
-1.3478 |
-2.1937 |
|
-2.1937 |
-1.3341 |
0.1989 |
| H13 |
1.4171 |
0.6101 |
-1.5040 |
|
-1.5040 |
0.7600 |
1.3427 |
| H14 |
-1.4171 |
-0.6101 |
-1.5040 |
|
-1.5040 |
-0.7600 |
-1.3427 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2138 |
2.4565 |
2.4565 |
3.6052 |
3.6052 |
2.8619 |
2.8619 |
2.7445 |
2.7445 |
4.5405 |
4.5405 |
3.9589 |
3.9589 |
| C2 |
1.2138 |
|
1.5395 |
1.5395 |
2.4337 |
2.4337 |
2.1464 |
2.1464 |
2.1911 |
2.1911 |
3.4007 |
3.4007 |
2.8802 |
2.8802 |
| C3 |
2.4565 |
1.5395 |
| 2.4943 |
1.5398 |
2.4259 |
1.1082 |
3.0963 |
1.1025 |
3.3550 |
2.2221 |
3.4149 |
2.1803 |
2.7923 |
| C4 |
2.4565 |
1.5395 |
2.4943 |
| 2.4259 |
1.5398 |
3.0963 |
1.1082 |
3.3550 |
1.1025 |
3.4149 |
2.2221 |
2.7923 |
2.1803 |
| C5 |
3.6052 |
2.4337 |
1.5398 |
2.4259 |
|
1.5478 |
2.1937 |
2.8677 |
2.2478 |
3.4078 |
1.1031 |
2.2239 |
1.1076 |
2.1824 |
| C6 |
3.6052 |
2.4337 |
2.4259 |
1.5398 |
1.5478 |
| 2.8677 |
2.1937 |
3.4078 |
2.2478 |
2.2239 |
1.1031 |
2.1824 |
1.1076 |
| H7 |
2.8619 |
2.1464 |
1.1082 |
3.0963 |
2.1937 |
2.8677 |
| 3.9249 |
1.7831 |
3.7195 |
2.4735 |
3.9204 |
3.0861 |
2.7970 |
| H8 |
2.8619 |
2.1464 |
3.0963 |
1.1082 |
2.8677 |
2.1937 |
3.9249 |
| 3.7195 |
1.7831 |
3.9204 |
2.4735 |
2.7970 |
3.0861 |
| H9 |
2.7445 |
2.1911 |
1.1025 |
3.3550 |
2.2478 |
3.4078 |
1.7831 |
3.7195 |
| 4.2580 |
2.7891 |
4.2991 |
2.4807 |
3.8728 |
| H10 |
2.7445 |
2.1911 |
3.3550 |
1.1025 |
3.4078 |
2.2478 |
3.7195 |
1.7831 |
4.2580 |
| 4.2991 |
2.7891 |
3.8728 |
2.4807 |
| H11 |
4.5405 |
3.4007 |
2.2221 |
3.4149 |
1.1031 |
2.2239 |
2.4735 |
3.9204 |
2.7891 |
4.2991 |
| 2.6976 |
1.7837 |
2.4837 |
| H12 |
4.5405 |
3.4007 |
3.4149 |
2.2221 |
2.2239 |
1.1031 |
3.9204 |
2.4735 |
4.2991 |
2.7891 |
2.6976 |
| 2.4837 |
1.7837 |
| H13 |
3.9589 |
2.8802 |
2.1803 |
2.7923 |
1.1076 |
2.1824 |
3.0861 |
2.7970 |
2.4807 |
3.8728 |
1.7837 |
2.4837 |
| 3.0857 |
| H14 |
3.9589 |
2.8802 |
2.7923 |
2.1803 |
2.1824 |
1.1076 |
2.7970 |
3.0861 |
3.8728 |
2.4807 |
2.4837 |
1.7837 |
3.0857 |
|
Maximum atom distance is 4.5405Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.892 |
|
O1 |
C2 |
C4 |
125.892 |
|
C2 |
C3 |
C5 |
104.436 |
|
C2 |
C4 |
C6 |
104.436 |
|
C3 |
C2 |
C4 |
108.217 |
|
C3 |
C5 |
C6 |
103.567 |
|
C4 |
C6 |
C5 |
103.567 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.200 |
|
C2 |
C3 |
H9 |
110.987 |
|
C2 |
C4 |
H8 |
107.200 |
|
C2 |
C4 |
H10 |
110.987 |
|
C3 |
C5 |
H11 |
113.415 |
|
C3 |
C5 |
H13 |
109.808 |
|
C4 |
C6 |
H12 |
113.415 |
|
C4 |
C6 |
H14 |
109.808 |
|
C5 |
C3 |
H7 |
110.827 |
|
C5 |
C3 |
H9 |
115.584 |
|
C5 |
C6 |
H12 |
112.983 |
|
C5 |
C6 |
H14 |
109.428 |
|
C6 |
C4 |
H8 |
110.827 |
|
C6 |
C4 |
H10 |
115.584 |
|
C6 |
C5 |
H11 |
112.983 |
|
C6 |
C5 |
H13 |
109.428 |
|
H7 |
C3 |
H9 |
107.530 |
|
H8 |
C4 |
H10 |
107.530 |
|
H11 |
C5 |
H13 |
107.577 |
|
H12 |
C6 |
H14 |
107.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.