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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.1998 |
1.3027 |
-0.5263 |
|
2.1772 |
1.3463 |
-0.5100 |
| H2 |
-1.7024 |
1.0583 |
1.1438 |
|
1.6745 |
1.0887 |
1.1565 |
| C3 |
-1.4690 |
0.7910 |
0.1065 |
|
1.4527 |
0.8191 |
0.1171 |
| H4 |
-1.9908 |
-1.0340 |
-1.0054 |
|
2.0166 |
-0.9930 |
-0.9952 |
| H5 |
-2.0778 |
-1.2275 |
0.7370 |
|
2.0967 |
-1.1885 |
0.7473 |
| C6 |
-1.5036 |
-0.7562 |
-0.0661 |
|
1.5184 |
-0.7267 |
-0.0583 |
| H7 |
0.3033 |
-1.5002 |
-1.0713 |
|
-0.2676 |
-1.5035 |
-1.0762 |
| H8 |
0.1620 |
-2.0746 |
0.5897 |
|
-0.1253 |
-2.0787 |
0.5845 |
| C9 |
-0.0219 |
-1.2179 |
-0.0639 |
|
0.0459 |
-1.2171 |
-0.0663 |
| H10 |
0.2682 |
2.1576 |
0.2032 |
|
-0.3113 |
2.1515 |
0.2059 |
| H11 |
0.1438 |
1.2231 |
-1.3011 |
|
-0.1596 |
1.2229 |
-1.2995 |
| C12 |
-0.0210 |
1.1876 |
-0.2167 |
|
-0.0007 |
1.1883 |
-0.2141 |
| H13 |
0.8034 |
0.0924 |
1.4555 |
|
-0.8140 |
0.0736 |
1.4507 |
| C14 |
0.7888 |
0.0149 |
0.3546 |
|
-0.7911 |
-0.0012 |
0.3498 |
| H15 |
2.6226 |
0.6747 |
0.1617 |
|
-2.6362 |
0.6233 |
0.1469 |
| O16 |
2.1284 |
-0.0987 |
-0.1341 |
|
-2.1252 |
-0.1396 |
-0.1475 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
O16 |
| H1 |
| 1.7596 |
1.0937 |
2.3945 |
2.8307 |
2.2216 |
3.7972 |
4.2697 |
3.3631 |
2.7117 |
2.4696 |
2.2036 |
3.7962 |
3.3714 |
4.9115 |
4.5662 |
| H2 |
1.7596 |
|
1.0964 |
3.0133 |
2.3518 |
2.1899 |
3.9339 |
3.6876 |
3.0764 |
2.4447 |
3.0682 |
2.1668 |
2.7036 |
2.8139 |
4.4518 |
4.2008 |
| C3 |
1.0937 |
1.0964 |
| 2.1998 |
2.2005 |
1.5572 |
3.1269 |
3.3325 |
2.4817 |
2.2124 |
2.1839 |
1.5357 |
2.7334 |
2.4003 |
4.0936 |
3.7135 |
| H4 |
2.3945 |
3.0133 |
2.1998 |
| 1.7552 |
1.0940 |
2.3419 |
2.8743 |
2.1901 |
4.0926 |
3.1207 |
3.0721 |
3.8900 |
3.2674 |
5.0562 |
4.3129 |
| H5 |
2.8307 |
2.3518 |
2.2005 |
1.7552 |
|
1.0939 |
3.0023 |
2.3992 |
2.2064 |
4.1529 |
3.8852 |
3.3125 |
3.2495 |
3.1476 |
5.1032 |
4.4412 |
| C6 |
2.2216 |
2.1899 |
1.5572 |
1.0940 |
1.0939 |
| 2.1975 |
2.2232 |
1.5520 |
3.4208 |
2.8561 |
2.4493 |
2.8909 |
2.4550 |
4.3732 |
3.6916 |
| H7 |
3.7972 |
3.9339 |
3.1269 |
2.3419 |
3.0023 |
2.1975 |
| 1.7632 |
1.0956 |
3.8736 |
2.7377 |
2.8390 |
3.0284 |
2.1365 |
3.4102 |
2.4846 |
| H8 |
4.2697 |
3.6876 |
3.3325 |
2.8743 |
2.3992 |
2.2232 |
1.7632 |
|
1.0932 |
4.2512 |
3.8015 |
3.3655 |
2.4201 |
2.1942 |
3.7144 |
2.8801 |
| C9 |
3.3631 |
3.0764 |
2.4817 |
2.1901 |
2.2064 |
1.5520 |
1.0956 |
1.0932 |
| 3.3984 |
2.7417 |
2.4104 |
2.1695 |
1.5337 |
3.2598 |
2.4251 |
| H10 |
2.7117 |
2.4447 |
2.2124 |
4.0926 |
4.1529 |
3.4208 |
3.8736 |
4.2512 |
3.3984 |
| 1.7753 |
1.0957 |
2.4738 |
2.2102 |
2.7828 |
2.9436 |
| H11 |
2.4696 |
3.0682 |
2.1839 |
3.1207 |
3.8852 |
2.8561 |
2.7377 |
3.8015 |
2.7417 |
1.7753 |
|
1.0975 |
3.0517 |
2.1488 |
2.9300 |
2.6547 |
| C12 |
2.2036 |
2.1668 |
1.5357 |
3.0721 |
3.3125 |
2.4493 |
2.8390 |
3.3655 |
2.4104 |
1.0957 |
1.0975 |
| 2.1623 |
1.5354 |
2.7194 |
2.5062 |
| H13 |
3.7962 |
2.7036 |
2.7334 |
3.8900 |
3.2495 |
2.8909 |
3.0284 |
2.4201 |
2.1695 |
2.4738 |
3.0517 |
2.1623 |
|
1.1037 |
2.3071 |
2.0782 |
| C14 |
3.3714 |
2.8139 |
2.4003 |
3.2674 |
3.1476 |
2.4550 |
2.1365 |
2.1942 |
1.5337 |
2.2102 |
2.1488 |
1.5354 |
1.1037 |
| 1.9584 |
1.4304 |
| H15 |
4.9115 |
4.4518 |
4.0936 |
5.0562 |
5.1032 |
4.3732 |
3.4102 |
3.7144 |
3.2598 |
2.7828 |
2.9300 |
2.7194 |
2.3071 |
1.9584 |
|
0.9643 |
| O16 |
4.5662 |
4.2008 |
3.7135 |
4.3129 |
4.4412 |
3.6916 |
2.4846 |
2.8801 |
2.4251 |
2.9436 |
2.6547 |
2.5062 |
2.0782 |
1.4304 |
0.9643 |
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Maximum atom distance is 5.1032Å
between atoms H5 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C6 |
C9 |
105.933 |
|
C3 |
C12 |
C14 |
103.353 |
|
C6 |
C3 |
C12 |
105.260 |
|
C6 |
C9 |
C14 |
104.949 |
|
C9 |
C14 |
C12 |
103.073 |
|
C9 |
C14 |
O16 |
110.237 |
|
C12 |
C14 |
O16 |
115.358 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
106.643 |
|
H1 |
C3 |
C6 |
112.632 |
|
H1 |
C3 |
C12 |
112.382 |
|
H2 |
C3 |
C6 |
110.052 |
|
H2 |
C3 |
C12 |
109.905 |
|
C3 |
C6 |
H4 |
111.644 |
|
C3 |
C6 |
H5 |
110.589 |
|
C3 |
C12 |
H10 |
113.300 |
|
C3 |
C12 |
H11 |
110.953 |
|
H4 |
C6 |
H5 |
106.496 |
|
H4 |
C6 |
C9 |
111.081 |
|
H5 |
C6 |
C9 |
111.179 |
|
C6 |
C9 |
H7 |
110.953 |
|
C6 |
C9 |
H8 |
113.477 |
|
H7 |
C9 |
H8 |
107.355 |
|
H7 |
C9 |
C14 |
107.259 |
|
H8 |
C9 |
C14 |
112.725 |
|
C9 |
C14 |
H13 |
109.436 |
|
H10 |
C12 |
H11 |
107.855 |
|
H10 |
C12 |
C14 |
113.463 |
|
H11 |
C12 |
C14 |
107.794 |
|
C12 |
C14 |
H13 |
109.015 |
|
H13 |
C14 |
O16 |
109.472 |
|
C14 |
O16 |
H15 |
108.518 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.