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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
PBE1PBE/aug-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 |
2.1275 |
|
2.1169 |
0.2120 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9186 |
|
0.9141 |
0.0915 |
0.0000 |
| C3 |
0.0000 |
1.2354 |
0.0290 |
|
-0.0942 |
1.2322 |
0.0000 |
| C4 |
0.0000 |
-1.2354 |
0.0290 |
|
0.1520 |
-1.2264 |
0.0000 |
| C5 |
0.3013 |
0.7071 |
-1.3734 |
|
-1.4370 |
0.5668 |
0.3013 |
| C6 |
-0.3013 |
-0.7071 |
-1.3734 |
|
-1.2961 |
-0.8405 |
-0.3013 |
| H7 |
-1.0137 |
1.6652 |
0.0832 |
|
-0.0831 |
1.6652 |
-1.0137 |
| H8 |
1.0137 |
-1.6652 |
0.0832 |
|
0.2487 |
-1.6487 |
1.0137 |
| H9 |
0.6926 |
1.9934 |
0.4135 |
|
0.2128 |
2.0246 |
0.6926 |
| H10 |
-0.6926 |
-1.9934 |
0.4135 |
|
0.6101 |
-1.9422 |
-0.6926 |
| H11 |
-0.1044 |
1.3402 |
-2.1720 |
|
-2.2947 |
1.1171 |
-0.1044 |
| H12 |
0.1044 |
-1.3402 |
-2.1720 |
|
-2.0276 |
-1.5500 |
0.1044 |
| H13 |
1.3896 |
0.6460 |
-1.5241 |
|
-1.5809 |
0.4909 |
1.3896 |
| H14 |
-1.3896 |
-0.6460 |
-1.5241 |
|
-1.4522 |
-0.7946 |
-1.3896 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2088 |
2.4351 |
2.4351 |
3.5842 |
3.5842 |
2.8248 |
2.8248 |
2.7186 |
2.7186 |
4.5047 |
4.5047 |
3.9601 |
3.9601 |
| C2 |
1.2088 |
|
1.5224 |
1.5224 |
2.4175 |
2.4175 |
2.1210 |
2.1210 |
2.1699 |
2.1699 |
3.3703 |
3.3703 |
2.8837 |
2.8837 |
| C3 |
2.4351 |
1.5224 |
| 2.4709 |
1.5286 |
2.4148 |
1.1024 |
3.0732 |
1.0964 |
3.3246 |
2.2059 |
3.3896 |
2.1658 |
2.8077 |
| C4 |
2.4351 |
1.5224 |
2.4709 |
| 2.4148 |
1.5286 |
3.0732 |
1.1024 |
3.3246 |
1.0964 |
3.3896 |
2.2059 |
2.8077 |
2.1658 |
| C5 |
3.5842 |
2.4175 |
1.5286 |
2.4148 |
|
1.5373 |
2.1838 |
2.8736 |
2.2362 |
3.3873 |
1.0969 |
2.2064 |
1.1004 |
2.1710 |
| C6 |
3.5842 |
2.4175 |
2.4148 |
1.5286 |
1.5373 |
| 2.8736 |
2.1838 |
3.3873 |
2.2362 |
2.2064 |
1.0969 |
2.1710 |
1.1004 |
| H7 |
2.8248 |
2.1210 |
1.1024 |
3.0732 |
2.1838 |
2.8736 |
| 3.8991 |
1.7687 |
3.6875 |
2.4532 |
3.9203 |
3.0657 |
2.8402 |
| H8 |
2.8248 |
2.1210 |
3.0732 |
1.1024 |
2.8736 |
2.1838 |
3.8991 |
| 3.6875 |
1.7687 |
3.9203 |
2.4532 |
2.8402 |
3.0657 |
| H9 |
2.7186 |
2.1699 |
1.0964 |
3.3246 |
2.2362 |
3.3873 |
1.7687 |
3.6875 |
| 4.2205 |
2.7832 |
4.2595 |
2.4608 |
3.8803 |
| H10 |
2.7186 |
2.1699 |
3.3246 |
1.0964 |
3.3873 |
2.2362 |
3.6875 |
1.7687 |
4.2205 |
| 4.2595 |
2.7832 |
3.8803 |
2.4608 |
| H11 |
4.5047 |
3.3703 |
2.2059 |
3.3896 |
1.0969 |
2.2064 |
2.4532 |
3.9203 |
2.7832 |
4.2595 |
| 2.6886 |
1.7702 |
2.4529 |
| H12 |
4.5047 |
3.3703 |
3.3896 |
2.2059 |
2.2064 |
1.0969 |
3.9203 |
2.4532 |
4.2595 |
2.7832 |
2.6886 |
| 2.4529 |
1.7702 |
| H13 |
3.9601 |
2.8837 |
2.1658 |
2.8077 |
1.1004 |
2.1710 |
3.0657 |
2.8402 |
2.4608 |
3.8803 |
1.7702 |
2.4529 |
| 3.0649 |
| H14 |
3.9601 |
2.8837 |
2.8077 |
2.1658 |
2.1710 |
1.1004 |
2.8402 |
3.0657 |
3.8803 |
2.4608 |
2.4529 |
1.7702 |
3.0649 |
|
Maximum atom distance is 4.5047Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.757 |
|
O1 |
C2 |
C4 |
125.757 |
|
C2 |
C3 |
C5 |
104.812 |
|
C2 |
C4 |
C6 |
104.812 |
|
C3 |
C2 |
C4 |
108.485 |
|
C3 |
C5 |
C6 |
103.926 |
|
C4 |
C6 |
C5 |
103.926 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
106.718 |
|
C2 |
C3 |
H9 |
110.858 |
|
C2 |
C4 |
H8 |
106.718 |
|
C2 |
C4 |
H10 |
110.858 |
|
C3 |
C5 |
H11 |
113.300 |
|
C3 |
C5 |
H13 |
109.869 |
|
C4 |
C6 |
H12 |
113.300 |
|
C4 |
C6 |
H14 |
109.869 |
|
C5 |
C3 |
H7 |
111.169 |
|
C5 |
C3 |
H9 |
115.858 |
|
C5 |
C6 |
H12 |
112.705 |
|
C5 |
C6 |
H14 |
109.669 |
|
C6 |
C4 |
H8 |
111.169 |
|
C6 |
C4 |
H10 |
115.858 |
|
C6 |
C5 |
H11 |
112.705 |
|
C6 |
C5 |
H13 |
109.669 |
|
H7 |
C3 |
H9 |
107.107 |
|
H8 |
C4 |
H10 |
107.107 |
|
H11 |
C5 |
H13 |
107.347 |
|
H12 |
C6 |
H14 |
107.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.