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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 C5H12O (1-Pentanol)
1A' CS
1910171554
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3123 |
-2.8033 |
0.0000 |
|
-1.7608 |
2.5456 |
0.0000 |
| H2 |
2.2050 |
-3.1798 |
0.0000 |
|
-1.6363 |
3.5065 |
0.0000 |
| C3 |
1.4252 |
-1.3847 |
0.0000 |
|
-0.4784 |
1.9286 |
0.0000 |
| H4 |
1.9712 |
-1.0234 |
0.8882 |
|
0.1088 |
2.2183 |
0.8882 |
| H5 |
1.9712 |
-1.0234 |
-0.8882 |
|
0.1088 |
2.2183 |
-0.8882 |
| C6 |
0.0146 |
-0.8063 |
0.0000 |
|
-0.6892 |
0.4187 |
0.0000 |
| H7 |
-0.5163 |
-1.1894 |
-0.8812 |
|
-1.2875 |
0.1530 |
-0.8812 |
| H8 |
-0.5163 |
-1.1894 |
0.8812 |
|
-1.2875 |
0.1530 |
0.8812 |
| C9 |
0.0000 |
0.7284 |
0.0000 |
|
0.6292 |
-0.3669 |
0.0000 |
| H10 |
0.5441 |
1.1015 |
0.8801 |
|
1.2257 |
-0.0847 |
0.8801 |
| H11 |
0.5441 |
1.1015 |
-0.8801 |
|
1.2257 |
-0.0847 |
-0.8801 |
| C12 |
-1.4194 |
1.3151 |
0.0000 |
|
0.4212 |
-1.8886 |
0.0000 |
| H13 |
-1.9637 |
0.9438 |
0.8792 |
|
-0.1737 |
-2.1718 |
0.8792 |
| H14 |
-1.9637 |
0.9438 |
-0.8792 |
|
-0.1737 |
-2.1718 |
-0.8792 |
| C15 |
-1.4324 |
2.8489 |
0.0000 |
|
1.7396 |
-2.6724 |
0.0000 |
| H16 |
-0.9221 |
3.2473 |
0.8855 |
|
2.3409 |
-2.4322 |
0.8855 |
| H17 |
-0.9221 |
3.2473 |
-0.8855 |
|
2.3409 |
-2.4322 |
-0.8855 |
| H18 |
-2.4569 |
3.2385 |
0.0000 |
|
1.5602 |
-3.7536 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| O1 |
|
0.9689 |
1.4230 |
2.0955 |
2.0955 |
2.3815 |
2.5932 |
2.5932 |
3.7676 |
4.0758 |
4.0758 |
4.9420 |
5.0543 |
5.0543 |
6.2833 |
6.5105 |
6.5105 |
7.1210 |
| H2 |
0.9689 |
| 1.9571 |
2.3439 |
2.3439 |
3.2297 |
3.4848 |
3.4848 |
4.4873 |
4.6758 |
4.6758 |
5.7741 |
5.9292 |
5.9292 |
7.0410 |
7.2021 |
7.2021 |
7.9327 |
| C3 |
1.4230 |
1.9571 |
|
1.1035 |
1.1035 |
1.5246 |
2.1410 |
2.1410 |
2.5488 |
2.7807 |
2.7807 |
3.9218 |
4.2047 |
4.2047 |
5.1077 |
5.2678 |
5.2678 |
6.0369 |
| H4 |
2.0955 |
2.3439 |
1.1035 |
| 1.7764 |
2.1597 |
3.0571 |
2.4930 |
2.7826 |
2.5596 |
3.1110 |
4.2135 |
4.3992 |
4.7410 |
5.2314 |
5.1585 |
5.4549 |
6.2097 |
| H5 |
2.0955 |
2.3439 |
1.1035 |
1.7764 |
| 2.1597 |
2.4930 |
3.0571 |
2.7826 |
3.1110 |
2.5596 |
4.2135 |
4.7410 |
4.3992 |
5.2314 |
5.4549 |
5.1585 |
6.2097 |
| C6 |
2.3815 |
3.2297 |
1.5246 |
2.1597 |
2.1597 |
|
1.0977 |
1.0977 |
1.5348 |
2.1668 |
2.1668 |
2.5606 |
2.7838 |
2.7838 |
3.9312 |
4.2537 |
4.2537 |
4.7401 |
| H7 |
2.5932 |
3.4848 |
2.1410 |
3.0571 |
2.4930 |
1.0977 |
| 1.7623 |
2.1728 |
3.0781 |
2.5244 |
2.8044 |
3.1216 |
2.5779 |
4.2336 |
4.7927 |
4.4552 |
4.9141 |
| H8 |
2.5932 |
3.4848 |
2.1410 |
2.4930 |
3.0571 |
1.0977 |
1.7623 |
| 2.1728 |
2.5244 |
3.0781 |
2.8044 |
2.5779 |
3.1216 |
4.2336 |
4.4552 |
4.7927 |
4.9141 |
| C9 |
3.7676 |
4.4873 |
2.5488 |
2.7826 |
2.7826 |
1.5348 |
2.1728 |
2.1728 |
|
1.1000 |
1.1000 |
1.5359 |
2.1623 |
2.1623 |
2.5589 |
2.8248 |
2.8248 |
3.5124 |
| H10 |
4.0758 |
4.6758 |
2.7807 |
2.5596 |
3.1110 |
2.1668 |
3.0781 |
2.5244 |
1.1000 |
| 1.7602 |
2.1624 |
2.5128 |
3.0675 |
2.7811 |
2.5989 |
3.1419 |
3.7878 |
| H11 |
4.0758 |
4.6758 |
2.7807 |
3.1110 |
2.5596 |
2.1668 |
2.5244 |
3.0781 |
1.1000 |
1.7602 |
| 2.1624 |
3.0675 |
2.5128 |
2.7811 |
3.1419 |
2.5989 |
3.7878 |
| C12 |
4.9420 |
5.7741 |
3.9218 |
4.2135 |
4.2135 |
2.5606 |
2.8044 |
2.8044 |
1.5359 |
2.1624 |
2.1624 |
|
1.0987 |
1.0987 |
1.5338 |
2.1828 |
2.1828 |
2.1853 |
| H13 |
5.0543 |
5.9292 |
4.2047 |
4.3992 |
4.7410 |
2.7838 |
3.1216 |
2.5779 |
2.1623 |
2.5128 |
3.0675 |
1.0987 |
| 1.7584 |
2.1643 |
2.5280 |
3.0830 |
2.5063 |
| H14 |
5.0543 |
5.9292 |
4.2047 |
4.7410 |
4.3992 |
2.7838 |
2.5779 |
3.1216 |
2.1623 |
3.0675 |
2.5128 |
1.0987 |
1.7584 |
| 2.1643 |
3.0830 |
2.5280 |
2.5063 |
| C15 |
6.2833 |
7.0410 |
5.1077 |
5.2314 |
5.2314 |
3.9312 |
4.2336 |
4.2336 |
2.5589 |
2.7811 |
2.7811 |
1.5338 |
2.1643 |
2.1643 |
|
1.0969 |
1.0969 |
1.0960 |
| H16 |
6.5105 |
7.2021 |
5.2678 |
5.1585 |
5.4549 |
4.2537 |
4.7927 |
4.4552 |
2.8248 |
2.5989 |
3.1419 |
2.1828 |
2.5280 |
3.0830 |
1.0969 |
| 1.7710 |
1.7719 |
| H17 |
6.5105 |
7.2021 |
5.2678 |
5.4549 |
5.1585 |
4.2537 |
4.4552 |
4.7927 |
2.8248 |
3.1419 |
2.5989 |
2.1828 |
3.0830 |
2.5280 |
1.0969 |
1.7710 |
| 1.7719 |
| H18 |
7.1210 |
7.9327 |
6.0369 |
6.2097 |
6.2097 |
4.7401 |
4.9141 |
4.9141 |
3.5124 |
3.7878 |
3.7878 |
2.1853 |
2.5063 |
2.5063 |
1.0960 |
1.7719 |
1.7719 |
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Maximum atom distance is 7.9327Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C6 |
107.746 |
|
C3 |
C6 |
C9 |
112.841 |
|
C6 |
C9 |
C12 |
113.002 |
|
C9 |
C12 |
C15 |
112.942 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
111.452 |
|
O1 |
C3 |
H5 |
111.452 |
|
H2 |
O1 |
C3 |
108.316 |
|
C3 |
C6 |
H7 |
108.366 |
|
C3 |
C6 |
H8 |
108.366 |
|
H4 |
C3 |
H5 |
107.204 |
|
H4 |
C3 |
C6 |
109.487 |
|
H5 |
C3 |
C6 |
109.487 |
|
C6 |
C9 |
H10 |
109.542 |
|
C6 |
C9 |
H11 |
109.542 |
|
H7 |
C6 |
H8 |
106.778 |
|
H7 |
C6 |
C9 |
110.141 |
|
H8 |
C6 |
C9 |
110.141 |
|
C9 |
C12 |
H13 |
109.192 |
|
C9 |
C12 |
H14 |
109.192 |
|
H10 |
C9 |
H11 |
106.287 |
|
H10 |
C9 |
C12 |
109.122 |
|
H11 |
C9 |
C12 |
109.122 |
|
C12 |
C15 |
H16 |
111.058 |
|
C12 |
C15 |
H17 |
111.058 |
|
C12 |
C15 |
H18 |
111.308 |
|
H13 |
C12 |
H14 |
106.304 |
|
H13 |
C12 |
C15 |
109.496 |
|
H14 |
C12 |
C15 |
109.496 |
|
H16 |
C15 |
H17 |
107.656 |
|
H16 |
C15 |
H18 |
107.798 |
|
H17 |
C15 |
H18 |
107.798 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.