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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
HF/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.1638 |
1.2770 |
-0.5992 |
|
-2.1838 |
1.2379 |
-0.6085 |
| H2 |
-1.7369 |
1.1082 |
1.0910 |
|
-1.7634 |
1.0729 |
1.0837 |
| C3 |
-1.4614 |
0.7938 |
0.0811 |
|
-1.4763 |
0.7662 |
0.0746 |
| H4 |
-2.0537 |
-1.0855 |
-0.9008 |
|
-2.0280 |
-1.1214 |
-0.9151 |
| H5 |
-1.9987 |
-1.1883 |
0.8436 |
|
-1.9809 |
-1.2275 |
0.8294 |
| C6 |
-1.4961 |
-0.7553 |
-0.0231 |
|
-1.4816 |
-0.7830 |
-0.0334 |
| H7 |
0.2645 |
-1.4237 |
-1.1356 |
|
0.2974 |
-1.4157 |
-1.1374 |
| H8 |
0.1903 |
-2.0983 |
0.4858 |
|
0.2267 |
-2.0956 |
0.4819 |
| C9 |
-0.0223 |
-1.2061 |
-0.1041 |
|
0.0008 |
-1.2061 |
-0.1071 |
| H10 |
0.2766 |
2.1432 |
0.2295 |
|
0.2353 |
2.1474 |
0.2362 |
| H11 |
0.1785 |
1.2380 |
-1.2835 |
|
0.1627 |
1.2443 |
-1.2795 |
| C12 |
-0.0067 |
1.1817 |
-0.2066 |
|
-0.0275 |
1.1819 |
-0.2038 |
| H13 |
0.7843 |
0.0540 |
1.4472 |
|
0.7750 |
0.0650 |
1.4517 |
| C14 |
0.7888 |
0.0027 |
0.3496 |
|
0.7866 |
0.0166 |
0.3541 |
| H15 |
2.6053 |
0.6412 |
0.1964 |
|
2.5917 |
0.6892 |
0.2128 |
| O16 |
2.1049 |
-0.0958 |
-0.1195 |
|
2.1069 |
-0.0563 |
-0.1077 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
O16 |
| H1 |
| 1.7514 |
1.0907 |
2.3842 |
2.8613 |
2.2154 |
3.6712 |
4.2558 |
3.3162 |
2.7190 |
2.4405 |
2.1946 |
3.7914 |
3.3529 |
4.8766 |
4.5096 |
| H2 |
1.7514 |
|
1.0930 |
2.9799 |
2.3246 |
2.1844 |
3.9209 |
3.7897 |
3.1183 |
2.4223 |
3.0535 |
2.1640 |
2.7558 |
2.8550 |
4.4579 |
4.2040 |
| C3 |
1.0907 |
1.0930 |
| 2.2015 |
2.1907 |
1.5530 |
3.0620 |
3.3550 |
2.4708 |
2.2054 |
2.1791 |
1.5328 |
2.7307 |
2.4002 |
4.0711 |
3.6810 |
| H4 |
2.3842 |
2.9799 |
2.2015 |
| 1.7483 |
1.0910 |
2.3545 |
2.8256 |
2.1854 |
4.1392 |
3.2447 |
3.1325 |
3.8556 |
3.2905 |
5.0884 |
4.3455 |
| H5 |
2.8613 |
2.3246 |
2.1907 |
1.7483 |
|
1.0915 |
3.0157 |
2.3975 |
2.1920 |
4.0809 |
3.8926 |
3.2693 |
3.1069 |
3.0713 |
4.9962 |
4.3544 |
| C6 |
2.2154 |
2.1844 |
1.5530 |
1.0910 |
1.0915 |
| 2.1872 |
2.2151 |
1.5434 |
3.4070 |
2.8924 |
2.4503 |
2.8314 |
2.4360 |
4.3382 |
3.6621 |
| H7 |
3.6712 |
3.9209 |
3.0620 |
2.3545 |
3.0157 |
2.1872 |
| 1.7577 |
1.0925 |
3.8192 |
2.6671 |
2.7793 |
3.0206 |
2.1249 |
3.3937 |
2.4865 |
| H8 |
4.2558 |
3.7897 |
3.3550 |
2.8256 |
2.3975 |
2.2151 |
1.7577 |
|
1.0905 |
4.2502 |
3.7764 |
3.3581 |
2.4309 |
2.1888 |
3.6634 |
2.8358 |
| C9 |
3.3162 |
3.1183 |
2.4708 |
2.1854 |
2.1920 |
1.5434 |
1.0925 |
1.0905 |
| 3.3792 |
2.7212 |
2.3901 |
2.1552 |
1.5248 |
3.2260 |
2.3995 |
| H10 |
2.7190 |
2.4223 |
2.2054 |
4.1392 |
4.0809 |
3.4070 |
3.8192 |
4.2502 |
3.3792 |
| 1.7659 |
1.0931 |
2.4709 |
2.2042 |
2.7712 |
2.9117 |
| H11 |
2.4405 |
3.0535 |
2.1791 |
3.2447 |
3.8926 |
2.8924 |
2.6671 |
3.7764 |
2.7212 |
1.7659 |
|
1.0942 |
3.0373 |
2.1367 |
2.9044 |
2.6163 |
| C12 |
2.1946 |
2.1640 |
1.5328 |
3.1325 |
3.2693 |
2.4503 |
2.7793 |
3.3581 |
2.3901 |
1.0931 |
1.0942 |
| 2.1523 |
1.5271 |
2.6975 |
2.4695 |
| H13 |
3.7914 |
2.7558 |
2.7307 |
3.8556 |
3.1069 |
2.8314 |
3.0206 |
2.4309 |
2.1552 |
2.4709 |
3.0373 |
2.1523 |
|
1.0988 |
2.2858 |
2.0544 |
| C14 |
3.3529 |
2.8550 |
2.4002 |
3.2905 |
3.0713 |
2.4360 |
2.1249 |
2.1888 |
1.5248 |
2.2042 |
2.1367 |
1.5271 |
1.0988 |
| 1.9315 |
1.4006 |
| H15 |
4.8766 |
4.4579 |
4.0711 |
5.0884 |
4.9962 |
4.3382 |
3.3937 |
3.6634 |
3.2260 |
2.7712 |
2.9044 |
2.6975 |
2.2858 |
1.9315 |
|
0.9452 |
| O16 |
4.5096 |
4.2040 |
3.6810 |
4.3455 |
4.3544 |
3.6621 |
2.4865 |
2.8358 |
2.3995 |
2.9117 |
2.6163 |
2.4695 |
2.0544 |
1.4006 |
0.9452 |
|
Maximum atom distance is 5.0884Å
between atoms H4 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C6 |
C9 |
105.875 |
|
C3 |
C12 |
C14 |
103.334 |
|
C6 |
C3 |
C12 |
105.135 |
|
C6 |
C9 |
C14 |
105.116 |
|
C9 |
C14 |
C12 |
103.098 |
|
C9 |
C14 |
O16 |
110.145 |
|
C12 |
C14 |
O16 |
114.949 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
106.651 |
|
H1 |
C3 |
C6 |
112.685 |
|
H1 |
C3 |
C12 |
112.460 |
|
H2 |
C3 |
C6 |
110.074 |
|
H2 |
C3 |
C12 |
109.867 |
|
C3 |
C6 |
H4 |
111.551 |
|
C3 |
C6 |
H5 |
110.659 |
|
C3 |
C12 |
H10 |
113.185 |
|
C3 |
C12 |
H11 |
110.999 |
|
H4 |
C6 |
H5 |
106.463 |
|
H4 |
C6 |
C9 |
110.942 |
|
H5 |
C6 |
C9 |
111.437 |
|
C6 |
C9 |
H7 |
111.001 |
|
C6 |
C9 |
H8 |
113.377 |
|
H7 |
C9 |
H8 |
107.255 |
|
H7 |
C9 |
C14 |
107.408 |
|
H8 |
C9 |
C14 |
112.580 |
|
C9 |
C14 |
H13 |
109.391 |
|
H10 |
C12 |
H11 |
107.672 |
|
H10 |
C12 |
C14 |
113.502 |
|
H11 |
C12 |
C14 |
108.058 |
|
C12 |
C14 |
H13 |
109.006 |
|
H13 |
C14 |
O16 |
109.977 |
|
C14 |
O16 |
H15 |
109.307 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.