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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3083 |
-2.8126 |
0.0000 |
|
-1.7730 |
2.5454 |
0.0000 |
| H2 |
2.2078 |
-3.1665 |
0.0000 |
|
-1.6264 |
3.5008 |
0.0000 |
| C3 |
1.3970 |
-1.3957 |
0.0000 |
|
-0.5037 |
1.9094 |
0.0000 |
| H4 |
1.9352 |
-1.0314 |
0.8907 |
|
0.0819 |
2.1914 |
0.8907 |
| H5 |
1.9352 |
-1.0314 |
-0.8907 |
|
0.0819 |
2.1914 |
-0.8907 |
| C6 |
-0.0058 |
-0.8119 |
0.0000 |
|
-0.7046 |
0.4033 |
0.0000 |
| H7 |
-0.5386 |
-1.1859 |
-0.8817 |
|
-1.2959 |
0.1309 |
-0.8817 |
| H8 |
-0.5386 |
-1.1859 |
0.8817 |
|
-1.2959 |
0.1309 |
0.8817 |
| C9 |
0.0000 |
0.7200 |
0.0000 |
|
0.6223 |
-0.3621 |
0.0000 |
| H10 |
0.5422 |
1.0828 |
0.8829 |
|
1.2086 |
-0.0760 |
0.8829 |
| H11 |
0.5422 |
1.0828 |
-0.8829 |
|
1.2086 |
-0.0760 |
-0.8829 |
| C12 |
-1.4093 |
1.3286 |
0.0000 |
|
0.4395 |
-1.8864 |
0.0000 |
| H13 |
-1.9499 |
0.9710 |
0.8841 |
|
-0.1415 |
-2.1737 |
0.8841 |
| H14 |
-1.9499 |
0.9710 |
-0.8841 |
|
-0.1415 |
-2.1737 |
-0.8841 |
| C15 |
-1.3970 |
2.8631 |
0.0000 |
|
1.7720 |
-2.6475 |
0.0000 |
| H16 |
-0.8747 |
3.2469 |
0.8832 |
|
2.3664 |
-2.3891 |
0.8832 |
| H17 |
-0.8747 |
3.2469 |
-0.8832 |
|
2.3664 |
-2.3891 |
-0.8832 |
| H18 |
-2.4116 |
3.2753 |
0.0000 |
|
1.6179 |
-3.7317 |
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 |
|
0.9666 |
1.4198 |
2.0878 |
2.0878 |
2.3937 |
2.6144 |
2.6144 |
3.7672 |
4.0670 |
4.0670 |
4.9533 |
5.0708 |
5.0708 |
6.2875 |
6.5011 |
6.5011 |
7.1345 |
| H2 |
0.9666 |
| 1.9477 |
2.3294 |
2.3294 |
3.2318 |
3.4990 |
3.4990 |
4.4699 |
4.6487 |
4.6487 |
5.7697 |
5.9318 |
5.9318 |
7.0250 |
7.1704 |
7.1704 |
7.9269 |
| C3 |
1.4198 |
1.9477 |
|
1.1026 |
1.1026 |
1.5194 |
2.1373 |
2.1373 |
2.5353 |
2.7664 |
2.7664 |
3.9112 |
4.1933 |
4.1933 |
5.0935 |
5.2435 |
5.2435 |
6.0268 |
| H4 |
2.0878 |
2.3294 |
1.1026 |
| 1.7814 |
2.1469 |
3.0471 |
2.4787 |
2.7579 |
2.5319 |
3.0913 |
4.1892 |
4.3708 |
4.7173 |
5.2023 |
5.1186 |
5.4172 |
6.1835 |
| H5 |
2.0878 |
2.3294 |
1.1026 |
1.7814 |
| 2.1469 |
2.4787 |
3.0471 |
2.7579 |
3.0913 |
2.5319 |
4.1892 |
4.7173 |
4.3708 |
5.2023 |
5.4172 |
5.1186 |
6.1835 |
| C6 |
2.3937 |
3.2318 |
1.5194 |
2.1469 |
2.1469 |
|
1.0960 |
1.0960 |
1.5319 |
2.1609 |
2.1609 |
2.5596 |
2.7820 |
2.7820 |
3.9295 |
4.2437 |
4.2437 |
4.7426 |
| H7 |
2.6144 |
3.4990 |
2.1373 |
3.0471 |
2.4787 |
1.0960 |
| 1.7633 |
2.1679 |
3.0706 |
2.5130 |
2.8032 |
3.1243 |
2.5775 |
4.2319 |
4.7830 |
4.4455 |
4.9181 |
| H8 |
2.6144 |
3.4990 |
2.1373 |
2.4787 |
3.0471 |
1.0960 |
1.7633 |
| 2.1679 |
2.5130 |
3.0706 |
2.8032 |
2.5775 |
3.1243 |
4.2319 |
4.4455 |
4.7830 |
4.9181 |
| C9 |
3.7672 |
4.4699 |
2.5353 |
2.7579 |
2.7579 |
1.5319 |
2.1679 |
2.1679 |
|
1.0977 |
1.0977 |
1.5351 |
2.1556 |
2.1556 |
2.5582 |
2.8161 |
2.8161 |
3.5136 |
| H10 |
4.0670 |
4.6487 |
2.7664 |
2.5319 |
3.0913 |
2.1609 |
3.0706 |
2.5130 |
1.0977 |
| 1.7657 |
2.1560 |
2.4946 |
3.0570 |
2.7766 |
2.5867 |
3.1321 |
3.7830 |
| H11 |
4.0670 |
4.6487 |
2.7664 |
3.0913 |
2.5319 |
2.1609 |
2.5130 |
3.0706 |
1.0977 |
1.7657 |
| 2.1560 |
3.0570 |
2.4946 |
2.7766 |
3.1321 |
2.5867 |
3.7830 |
| C12 |
4.9533 |
5.7697 |
3.9112 |
4.1892 |
4.1892 |
2.5596 |
2.8032 |
2.8032 |
1.5351 |
2.1560 |
2.1560 |
|
1.0962 |
1.0962 |
1.5346 |
2.1785 |
2.1785 |
2.1895 |
| H13 |
5.0708 |
5.9318 |
4.1933 |
4.3708 |
4.7173 |
2.7820 |
3.1243 |
2.5775 |
2.1556 |
2.4946 |
3.0570 |
1.0962 |
| 1.7682 |
2.1605 |
2.5171 |
3.0756 |
2.5109 |
| H14 |
5.0708 |
5.9318 |
4.1933 |
4.7173 |
4.3708 |
2.7820 |
2.5775 |
3.1243 |
2.1556 |
3.0570 |
2.4946 |
1.0962 |
1.7682 |
| 2.1605 |
3.0756 |
2.5171 |
2.5109 |
| C15 |
6.2875 |
7.0250 |
5.0935 |
5.2023 |
5.2023 |
3.9295 |
4.2319 |
4.2319 |
2.5582 |
2.7766 |
2.7766 |
1.5346 |
2.1605 |
2.1605 |
|
1.0955 |
1.0955 |
1.0951 |
| H16 |
6.5011 |
7.1704 |
5.2435 |
5.1186 |
5.4172 |
4.2437 |
4.7830 |
4.4455 |
2.8161 |
2.5867 |
3.1321 |
2.1785 |
2.5171 |
3.0756 |
1.0955 |
| 1.7664 |
1.7728 |
| H17 |
6.5011 |
7.1704 |
5.2435 |
5.4172 |
5.1186 |
4.2437 |
4.4455 |
4.7830 |
2.8161 |
3.1321 |
2.5867 |
2.1785 |
3.0756 |
2.5171 |
1.0955 |
1.7664 |
| 1.7728 |
| H18 |
7.1345 |
7.9269 |
6.0268 |
6.1835 |
6.1835 |
4.7426 |
4.9181 |
4.9181 |
3.5136 |
3.7830 |
3.7830 |
2.1895 |
2.5109 |
2.5109 |
1.0951 |
1.7728 |
1.7728 |
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Maximum atom distance is 7.9269Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C6 |
109.015 |
|
C3 |
C6 |
C9 |
112.379 |
|
C6 |
C9 |
C12 |
113.139 |
|
C9 |
C12 |
C15 |
112.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
111.112 |
|
O1 |
C3 |
H5 |
111.112 |
|
H2 |
O1 |
C3 |
107.895 |
|
C3 |
C6 |
H7 |
108.527 |
|
C3 |
C6 |
H8 |
108.527 |
|
H4 |
C3 |
H5 |
107.767 |
|
H4 |
C3 |
C6 |
108.890 |
|
H5 |
C3 |
C6 |
108.890 |
|
C6 |
C9 |
H10 |
109.410 |
|
C6 |
C9 |
H11 |
109.410 |
|
H7 |
C6 |
H8 |
107.117 |
|
H7 |
C6 |
C9 |
110.066 |
|
H8 |
C6 |
C9 |
110.066 |
|
C9 |
C12 |
H13 |
108.866 |
|
C9 |
C12 |
H14 |
108.866 |
|
H10 |
C9 |
H11 |
107.078 |
|
H10 |
C9 |
C12 |
108.810 |
|
H11 |
C9 |
C12 |
108.810 |
|
C12 |
C15 |
H16 |
110.742 |
|
C12 |
C15 |
H17 |
110.742 |
|
C12 |
C15 |
H18 |
111.645 |
|
H13 |
C12 |
H14 |
107.508 |
|
H13 |
C12 |
C15 |
109.282 |
|
H14 |
C12 |
C15 |
109.282 |
|
H16 |
C15 |
H17 |
107.458 |
|
H16 |
C15 |
H18 |
108.049 |
|
H17 |
C15 |
H18 |
108.049 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.