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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
Maximum atom distance is 7.9269Å between atoms H2 and H18.
picture of 1-Pentanol
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.