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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H10O (Cyclopentanol)
1A C1
1910171554
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 INChIKey=XCIXKGXIYUWCLL-UHFFFAOYSA-N
PBE1PBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.1711 |
1.2697 |
-0.6051 |
|
-2.1917 |
1.2295 |
-0.6139 |
| H2 |
-1.7433 |
1.1080 |
1.0913 |
|
-1.7702 |
1.0715 |
1.0845 |
| C3 |
-1.4649 |
0.7899 |
0.0795 |
|
-1.4801 |
0.7615 |
0.0734 |
| H4 |
-2.0579 |
-1.0968 |
-0.8937 |
|
-2.0316 |
-1.1337 |
-0.9078 |
| H5 |
-1.9884 |
-1.1928 |
0.8558 |
|
-1.9698 |
-1.2330 |
0.8418 |
| C6 |
-1.4930 |
-0.7588 |
-0.0191 |
|
-1.4781 |
-0.7872 |
-0.0293 |
| H7 |
0.2689 |
-1.4039 |
-1.1471 |
|
0.3020 |
-1.3954 |
-1.1492 |
| H8 |
0.2018 |
-2.1035 |
0.4715 |
|
0.2395 |
-2.1004 |
0.4672 |
| C9 |
-0.0203 |
-1.2025 |
-0.1083 |
|
0.0033 |
-1.2024 |
-0.1114 |
| H10 |
0.2684 |
2.1501 |
0.2216 |
|
0.2259 |
2.1542 |
0.2285 |
| H11 |
0.1755 |
1.2266 |
-1.2897 |
|
0.1590 |
1.2332 |
-1.2856 |
| C12 |
-0.0135 |
1.1816 |
-0.2091 |
|
-0.0350 |
1.1817 |
-0.2061 |
| H13 |
0.7716 |
0.0568 |
1.4567 |
|
0.7624 |
0.0677 |
1.4611 |
| C14 |
0.7870 |
0.0061 |
0.3531 |
|
0.7848 |
0.0203 |
0.3575 |
| H15 |
2.5973 |
0.6743 |
0.2011 |
|
2.5828 |
0.7235 |
0.2171 |
| O16 |
2.1132 |
-0.0983 |
-0.1174 |
|
2.1153 |
-0.0575 |
-0.1060 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
O16 |
| H1 |
| 1.7570 |
1.0944 |
2.3867 |
2.8691 |
2.2177 |
3.6600 |
4.2624 |
3.3143 |
2.7221 |
2.4448 |
2.1955 |
3.7924 |
3.3564 |
4.8727 |
4.5238 |
| H2 |
1.7570 |
|
1.0966 |
2.9833 |
2.3258 |
2.1865 |
3.9203 |
3.8054 |
3.1219 |
2.4268 |
3.0602 |
2.1653 |
2.7502 |
2.8568 |
4.4522 |
4.2177 |
| C3 |
1.0944 |
1.0966 |
| 2.2042 |
2.1927 |
1.5521 |
3.0533 |
3.3620 |
2.4681 |
2.2078 |
2.1809 |
1.5307 |
2.7269 |
2.4000 |
4.0656 |
3.6919 |
| H4 |
2.3867 |
2.9833 |
2.2042 |
| 1.7535 |
1.0946 |
2.3606 |
2.8255 |
2.1863 |
4.1470 |
3.2470 |
3.1368 |
3.8551 |
3.2961 |
5.0997 |
4.3587 |
| H5 |
2.8691 |
2.3258 |
2.1927 |
1.7535 |
|
1.0951 |
3.0251 |
2.4028 |
2.1915 |
4.0829 |
3.8909 |
3.2668 |
3.0887 |
3.0648 |
4.9944 |
4.3552 |
| C6 |
2.2177 |
2.1865 |
1.5521 |
1.0946 |
1.0951 |
| 2.1892 |
2.2184 |
1.5407 |
3.4092 |
2.8880 |
2.4475 |
2.8235 |
2.4336 |
4.3398 |
3.6676 |
| H7 |
3.6600 |
3.9203 |
3.0533 |
2.3606 |
3.0251 |
2.1892 |
| 1.7646 |
1.0970 |
3.8084 |
2.6360 |
2.7648 |
3.0276 |
2.1230 |
3.3998 |
2.4832 |
| H8 |
4.2624 |
3.8054 |
3.3620 |
2.8255 |
2.4028 |
2.2184 |
1.7646 |
|
1.0941 |
4.2614 |
3.7672 |
3.3617 |
2.4417 |
2.1924 |
3.6780 |
2.8321 |
| C9 |
3.3143 |
3.1219 |
2.4681 |
2.1863 |
2.1915 |
1.5407 |
1.0970 |
1.0941 |
| 3.3811 |
2.7083 |
2.3862 |
2.1592 |
1.5250 |
3.2358 |
2.4024 |
| H10 |
2.7221 |
2.4268 |
2.2078 |
4.1470 |
4.0829 |
3.4092 |
3.8084 |
4.2614 |
3.3811 |
| 1.7735 |
1.0968 |
2.4820 |
2.2097 |
2.7572 |
2.9280 |
| H11 |
2.4448 |
3.0602 |
2.1809 |
3.2470 |
3.8909 |
2.8880 |
2.6360 |
3.7672 |
2.7083 |
1.7735 |
|
1.0980 |
3.0441 |
2.1360 |
2.8970 |
2.6238 |
| C12 |
2.1955 |
2.1653 |
1.5307 |
3.1368 |
3.2668 |
2.4475 |
2.7648 |
3.3617 |
2.3862 |
1.0968 |
1.0980 |
| 2.1578 |
1.5292 |
2.6911 |
2.4838 |
| H13 |
3.7924 |
2.7502 |
2.7269 |
3.8551 |
3.0887 |
2.8235 |
3.0276 |
2.4417 |
2.1592 |
2.4820 |
3.0441 |
2.1578 |
|
1.1048 |
2.3002 |
2.0741 |
| C14 |
3.3564 |
2.8568 |
2.4000 |
3.2961 |
3.0648 |
2.4336 |
2.1230 |
2.1924 |
1.5250 |
2.2097 |
2.1360 |
1.5292 |
1.1048 |
| 1.9357 |
1.4111 |
| H15 |
4.8727 |
4.4522 |
4.0656 |
5.0997 |
4.9944 |
4.3398 |
3.3998 |
3.6780 |
3.2358 |
2.7572 |
2.8970 |
2.6911 |
2.3002 |
1.9357 |
|
0.9658 |
| O16 |
4.5238 |
4.2177 |
3.6919 |
4.3587 |
4.3552 |
3.6676 |
2.4832 |
2.8321 |
2.4024 |
2.9280 |
2.6238 |
2.4838 |
2.0741 |
1.4111 |
0.9658 |
|
Maximum atom distance is 5.0997Å
between atoms H4 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C6 |
C9 |
105.883 |
|
C3 |
C12 |
C14 |
103.316 |
|
C6 |
C3 |
C12 |
105.104 |
|
C6 |
C9 |
C14 |
105.087 |
|
C9 |
C14 |
C12 |
102.761 |
|
C9 |
C14 |
O16 |
109.756 |
|
C12 |
C14 |
O16 |
115.231 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
106.626 |
|
H1 |
C3 |
C6 |
112.706 |
|
H1 |
C3 |
C12 |
112.444 |
|
H2 |
C3 |
C6 |
110.088 |
|
H2 |
C3 |
C12 |
109.906 |
|
C3 |
C6 |
H4 |
111.607 |
|
C3 |
C6 |
H5 |
110.666 |
|
C3 |
C12 |
H10 |
113.306 |
|
C3 |
C12 |
H11 |
111.053 |
|
H4 |
C6 |
H5 |
106.413 |
|
H4 |
C6 |
C9 |
110.986 |
|
H5 |
C6 |
C9 |
111.372 |
|
C6 |
C9 |
H7 |
111.079 |
|
C6 |
C9 |
H8 |
113.613 |
|
H7 |
C9 |
H8 |
107.286 |
|
H7 |
C9 |
C14 |
107.003 |
|
H8 |
C9 |
C14 |
112.633 |
|
C9 |
C14 |
H13 |
109.342 |
|
H10 |
C12 |
H11 |
107.818 |
|
H10 |
C12 |
C14 |
113.569 |
|
H11 |
C12 |
C14 |
107.654 |
|
C12 |
C14 |
H13 |
108.947 |
|
H13 |
C14 |
O16 |
110.458 |
|
C14 |
O16 |
H15 |
107.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.