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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
LSDA/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1180 |
|
2.1058 |
0.2266 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9115 |
|
0.9062 |
0.0975 |
0.0000 |
| C3 |
0.0000 |
1.2214 |
0.0240 |
|
-0.1068 |
1.2170 |
0.0000 |
| C4 |
0.0000 |
-1.2214 |
0.0240 |
|
0.1546 |
-1.2118 |
0.0000 |
| C5 |
0.3099 |
0.6960 |
-1.3620 |
|
-1.4286 |
0.5463 |
0.3099 |
| C6 |
-0.3099 |
-0.6960 |
-1.3620 |
|
-1.2797 |
-0.8377 |
-0.3099 |
| H7 |
-1.0233 |
1.6394 |
0.0692 |
|
-0.1066 |
1.6374 |
-1.0233 |
| H8 |
1.0233 |
-1.6394 |
0.0692 |
|
0.2442 |
-1.6226 |
1.0233 |
| H9 |
0.6736 |
1.9949 |
0.4187 |
|
0.2028 |
2.0282 |
0.6736 |
| H10 |
-0.6736 |
-1.9949 |
0.4187 |
|
0.6297 |
-1.9386 |
-0.6736 |
| H11 |
-0.0677 |
1.3356 |
-2.1717 |
|
-2.3022 |
1.0956 |
-0.0677 |
| H12 |
0.0677 |
-1.3356 |
-2.1717 |
|
-2.0163 |
-1.5603 |
0.0677 |
| H13 |
1.4022 |
0.6132 |
-1.4948 |
|
-1.5518 |
0.4497 |
1.4022 |
| H14 |
-1.4022 |
-0.6132 |
-1.4948 |
|
-1.4206 |
-0.7696 |
-1.4022 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2065 |
2.4241 |
2.4241 |
3.5624 |
3.5624 |
2.8164 |
2.8164 |
2.7057 |
2.7057 |
4.4933 |
4.4933 |
3.9235 |
3.9235 |
| C2 |
1.2065 |
|
1.5098 |
1.5098 |
2.3977 |
2.3977 |
2.1081 |
2.1081 |
2.1624 |
2.1624 |
3.3607 |
3.3607 |
2.8517 |
2.8517 |
| C3 |
2.4241 |
1.5098 |
| 2.4428 |
1.5143 |
2.3861 |
1.1063 |
3.0386 |
1.0990 |
3.3097 |
2.1998 |
3.3711 |
2.1547 |
2.7638 |
| C4 |
2.4241 |
1.5098 |
2.4428 |
| 2.3861 |
1.5143 |
3.0386 |
1.1063 |
3.3097 |
1.0990 |
3.3711 |
2.1998 |
2.7638 |
2.1547 |
| C5 |
3.5624 |
2.3977 |
1.5143 |
2.3861 |
|
1.5237 |
2.1715 |
2.8304 |
2.2338 |
3.3732 |
1.0988 |
2.2004 |
1.1035 |
2.1594 |
| C6 |
3.5624 |
2.3977 |
2.3861 |
1.5143 |
1.5237 |
| 2.8304 |
2.1715 |
3.3732 |
2.2338 |
2.2004 |
1.0988 |
2.1594 |
1.1035 |
| H7 |
2.8164 |
2.1081 |
1.1063 |
3.0386 |
2.1715 |
2.8304 |
| 3.8651 |
1.7686 |
3.6677 |
2.4550 |
3.8811 |
3.0630 |
2.7683 |
| H8 |
2.8164 |
2.1081 |
3.0386 |
1.1063 |
2.8304 |
2.1715 |
3.8651 |
| 3.6677 |
1.7686 |
3.8811 |
2.4550 |
2.7683 |
3.0630 |
| H9 |
2.7057 |
2.1624 |
1.0990 |
3.3097 |
2.2338 |
3.3732 |
1.7686 |
3.6677 |
| 4.2111 |
2.7738 |
4.2626 |
2.4700 |
3.8435 |
| H10 |
2.7057 |
2.1624 |
3.3097 |
1.0990 |
3.3732 |
2.2338 |
3.6677 |
1.7686 |
4.2111 |
| 4.2626 |
2.7738 |
3.8435 |
2.4700 |
| H11 |
4.4933 |
3.3607 |
2.1998 |
3.3711 |
1.0988 |
2.2004 |
2.4550 |
3.8811 |
2.7738 |
4.2626 |
| 2.6747 |
1.7722 |
2.4571 |
| H12 |
4.4933 |
3.3607 |
3.3711 |
2.1998 |
2.2004 |
1.0988 |
3.8811 |
2.4550 |
4.2626 |
2.7738 |
2.6747 |
| 2.4571 |
1.7722 |
| H13 |
3.9235 |
2.8517 |
2.1547 |
2.7638 |
1.1035 |
2.1594 |
3.0630 |
2.7683 |
2.4700 |
3.8435 |
1.7722 |
2.4571 |
| 3.0608 |
| H14 |
3.9235 |
2.8517 |
2.7638 |
2.1547 |
2.1594 |
1.1035 |
2.7683 |
3.0630 |
3.8435 |
2.4700 |
2.4571 |
1.7722 |
3.0608 |
|
Maximum atom distance is 4.4933Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
126.001 |
|
O1 |
C2 |
C4 |
126.001 |
|
C2 |
C3 |
C5 |
104.910 |
|
C2 |
C4 |
C6 |
104.910 |
|
C3 |
C2 |
C4 |
107.998 |
|
C3 |
C5 |
C6 |
103.518 |
|
C4 |
C6 |
C5 |
103.518 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
106.359 |
|
C2 |
C3 |
H9 |
110.995 |
|
C2 |
C4 |
H8 |
106.359 |
|
C2 |
C4 |
H10 |
110.995 |
|
C3 |
C5 |
H11 |
113.717 |
|
C3 |
C5 |
H13 |
109.800 |
|
C4 |
C6 |
H12 |
113.717 |
|
C4 |
C6 |
H14 |
109.800 |
|
C5 |
C3 |
H7 |
110.959 |
|
C5 |
C3 |
H9 |
116.579 |
|
C5 |
C6 |
H12 |
113.082 |
|
C5 |
C6 |
H14 |
109.514 |
|
C6 |
C4 |
H8 |
110.959 |
|
C6 |
C4 |
H10 |
116.579 |
|
C6 |
C5 |
H11 |
113.082 |
|
C6 |
C5 |
H13 |
109.514 |
|
H7 |
C3 |
H9 |
106.645 |
|
H8 |
C4 |
H10 |
106.645 |
|
H11 |
C5 |
H13 |
107.166 |
|
H12 |
C6 |
H14 |
107.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.