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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
QCISD(T)/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 |
2.1511 |
|
2.1383 |
0.2340 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9266 |
|
0.9211 |
0.1008 |
0.0000 |
| C3 |
0.0000 |
1.2522 |
0.0270 |
|
-0.1094 |
1.2477 |
0.0000 |
| C4 |
0.0000 |
-1.2522 |
0.0270 |
|
0.1630 |
-1.2418 |
0.0000 |
| C5 |
0.3207 |
0.7083 |
-1.3855 |
|
-1.4543 |
0.5534 |
0.3207 |
| C6 |
-0.3207 |
-0.7083 |
-1.3855 |
|
-1.3002 |
-0.8548 |
-0.3207 |
| H7 |
-1.0228 |
1.6786 |
0.0628 |
|
-0.1202 |
1.6755 |
-1.0228 |
| H8 |
1.0228 |
-1.6786 |
0.0628 |
|
0.2450 |
-1.6618 |
1.0228 |
| H9 |
0.6982 |
2.0128 |
0.4143 |
|
0.1929 |
2.0460 |
0.6982 |
| H10 |
-0.6982 |
-2.0128 |
0.4143 |
|
0.6307 |
-1.9558 |
-0.6982 |
| H11 |
-0.0634 |
1.3505 |
-2.1967 |
|
-2.3306 |
1.1036 |
-0.0634 |
| H12 |
0.0634 |
-1.3505 |
-2.1967 |
|
-2.0368 |
-1.5815 |
0.0634 |
| H13 |
1.4171 |
0.6181 |
-1.5136 |
|
-1.5719 |
0.4498 |
1.4171 |
| H14 |
-1.4171 |
-0.6181 |
-1.5136 |
|
-1.4374 |
-0.7790 |
-1.4171 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2244 |
2.4657 |
2.4657 |
3.6210 |
3.6210 |
2.8679 |
2.8679 |
2.7487 |
2.7487 |
4.5532 |
4.5532 |
3.9775 |
3.9775 |
| C2 |
1.2244 |
|
1.5419 |
1.5419 |
2.4394 |
2.4394 |
2.1471 |
2.1471 |
2.1912 |
2.1912 |
3.4034 |
3.4034 |
2.8888 |
2.8888 |
| C3 |
2.4657 |
1.5419 |
| 2.5044 |
1.5472 |
2.4375 |
1.1087 |
3.1043 |
1.1028 |
3.3612 |
2.2268 |
3.4239 |
2.1872 |
2.8070 |
| C4 |
2.4657 |
1.5419 |
2.5044 |
| 2.4375 |
1.5472 |
3.1043 |
1.1087 |
3.3612 |
1.1028 |
3.4239 |
2.2268 |
2.8070 |
2.1872 |
| C5 |
3.6210 |
2.4394 |
1.5472 |
2.4375 |
|
1.5551 |
2.2009 |
2.8788 |
2.2546 |
3.4179 |
1.1037 |
2.2278 |
1.1075 |
2.1899 |
| C6 |
3.6210 |
2.4394 |
2.4375 |
1.5472 |
1.5551 |
| 2.8788 |
2.2009 |
3.4179 |
2.2546 |
2.2278 |
1.1037 |
2.1899 |
1.1075 |
| H7 |
2.8679 |
2.1471 |
1.1087 |
3.1043 |
2.2009 |
2.8788 |
| 3.9313 |
1.7881 |
3.7223 |
2.4765 |
3.9320 |
3.0924 |
2.8134 |
| H8 |
2.8679 |
2.1471 |
3.1043 |
1.1087 |
2.8788 |
2.2009 |
3.9313 |
| 3.7223 |
1.7881 |
3.9320 |
2.4765 |
2.8134 |
3.0924 |
| H9 |
2.7487 |
2.1912 |
1.1028 |
3.3612 |
2.2546 |
3.4179 |
1.7881 |
3.7223 |
| 4.2610 |
2.7993 |
4.3049 |
2.4858 |
3.8875 |
| H10 |
2.7487 |
2.1912 |
3.3612 |
1.1028 |
3.4179 |
2.2546 |
3.7223 |
1.7881 |
4.2610 |
| 4.3049 |
2.7993 |
3.8875 |
2.4858 |
| H11 |
4.5532 |
3.4034 |
2.2268 |
3.4239 |
1.1037 |
2.2278 |
2.4765 |
3.9320 |
2.7993 |
4.3049 |
| 2.7041 |
1.7874 |
2.4848 |
| H12 |
4.5532 |
3.4034 |
3.4239 |
2.2268 |
2.2278 |
1.1037 |
3.9320 |
2.4765 |
4.3049 |
2.7993 |
2.7041 |
| 2.4848 |
1.7874 |
| H13 |
3.9775 |
2.8888 |
2.1872 |
2.8070 |
1.1075 |
2.1899 |
3.0924 |
2.8134 |
2.4858 |
3.8875 |
1.7874 |
2.4848 |
| 3.0920 |
| H14 |
3.9775 |
2.8888 |
2.8070 |
2.1872 |
2.1899 |
1.1075 |
2.8134 |
3.0924 |
3.8875 |
2.4858 |
2.4848 |
1.7874 |
3.0920 |
|
Maximum atom distance is 4.5532Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.696 |
|
O1 |
C2 |
C4 |
125.696 |
|
C2 |
C3 |
C5 |
104.313 |
|
C2 |
C4 |
C6 |
104.313 |
|
C3 |
C2 |
C4 |
108.607 |
|
C3 |
C5 |
C6 |
103.576 |
|
C4 |
C6 |
C5 |
103.576 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.069 |
|
C2 |
C3 |
H9 |
110.809 |
|
C2 |
C4 |
H8 |
107.069 |
|
C2 |
C4 |
H10 |
110.809 |
|
C3 |
C5 |
H11 |
113.225 |
|
C3 |
C5 |
H13 |
109.845 |
|
C4 |
C6 |
H12 |
113.225 |
|
C4 |
C6 |
H14 |
109.845 |
|
C5 |
C3 |
H7 |
110.847 |
|
C5 |
C3 |
H9 |
115.585 |
|
C5 |
C6 |
H12 |
112.741 |
|
C5 |
C6 |
H14 |
109.515 |
|
C6 |
C4 |
H8 |
110.847 |
|
C6 |
C4 |
H10 |
115.585 |
|
C6 |
C5 |
H11 |
112.741 |
|
C6 |
C5 |
H13 |
109.515 |
|
H7 |
C3 |
H9 |
107.907 |
|
H8 |
C4 |
H10 |
107.907 |
|
H11 |
C5 |
H13 |
107.872 |
|
H12 |
C6 |
H14 |
107.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.