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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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3056 -2.7921 0.0000   -1.7515 2.5363 0.0000
H2 2.1890 -3.1650 0.0000   -1.6275 3.4872 0.0000
C3 1.4170 -1.3771 0.0000   -0.4737 1.9183 0.0000
H4 1.9583 -1.0157 0.8827   0.1115 2.2032 0.8827
H5 1.9583 -1.0157 -0.8827   0.1115 2.2032 -0.8827
C6 0.0124 -0.8020 0.0000   -0.6861 0.4154 0.0000
H7 -0.5150 -1.1821 -0.8769   -1.2804 0.1520 -0.8769
H8 -0.5150 -1.1821 0.8769   -1.2804 0.1520 0.8769
C9 0.0000 0.7256 0.0000   0.6264 -0.3662 0.0000
H10 0.5406 1.0961 0.8758   1.2191 -0.0865 0.8758
H11 0.5406 1.0961 -0.8758   1.2191 -0.0865 -0.8758
C12 -1.4123 1.3090 0.0000   0.4173 -1.8799 0.0000
H13 -1.9519 0.9392 0.8748   -0.1743 -2.1591 0.8748
H14 -1.9519 0.9392 -0.8748   -0.1743 -2.1591 -0.8748
C15 -1.4223 2.8358 0.0000   1.7303 -2.6591 0.0000
H16 -0.9134 3.2277 0.8807   2.3254 -2.4175 0.8807
H17 -0.9134 3.2277 -0.8807   2.3254 -2.4175 -0.8807
H18 -2.4399 3.2242 0.0000   1.5520 -3.7336 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 0.9589 1.4194 2.0882 2.0882 2.3735 2.5838 2.5838 3.7522 4.0584 4.0584 4.9200 5.0299 5.0299 6.2542 6.4759 6.4759 7.0869
H2 0.9589 1.9474 2.3349 2.3349 3.2128 3.4659 3.4659 4.4641 4.6520 4.6520 5.7433 5.8955 5.8955 7.0037 7.1601 7.1601 7.8897
C3 1.4194 1.9474 1.0967 1.0967 1.5178 2.1306 2.1306 2.5356 2.7662 2.7662 3.9013 4.1809 4.1809 5.0804 5.2355 5.2355 6.0039
H4 2.0882 2.3349 1.0967 1.7653 2.1474 3.0399 2.4789 2.7652 2.5436 3.0922 4.1886 4.3717 4.7117 5.2002 5.1238 5.4187 6.1725
H5 2.0882 2.3349 1.0967 1.7653 2.1474 2.4789 3.0399 2.7652 3.0922 2.5436 4.1886 4.7117 4.3717 5.2002 5.4187 5.1238 6.1725
C6 2.3735 3.2128 1.5178 2.1474 2.1474 1.0916 1.0916 1.5276 2.1561 2.1561 2.5467 2.7668 2.7668 3.9105 4.2273 4.2273 4.7141
H7 2.5838 3.4659 2.1306 3.0399 2.4789 1.0916 1.7538 2.1618 3.0621 2.5108 2.7892 3.1037 2.5622 4.2114 4.7638 4.4277 4.8877
H8 2.5838 3.4659 2.1306 2.4789 3.0399 1.0916 1.7538 2.1618 2.5108 3.0621 2.7892 2.5622 3.1037 4.2114 4.4277 4.7638 4.8877
C9 3.7522 4.4641 2.5356 2.7652 2.7652 1.5276 2.1618 2.1618 1.0939 1.0939 1.5280 2.1496 2.1496 2.5448 2.8054 2.8054 3.4923
H10 4.0584 4.6520 2.7662 2.5436 3.0922 2.1561 3.0621 2.5108 1.0939 1.7517 2.1508 2.4974 3.0499 2.7653 2.5802 3.1214 3.7655
H11 4.0584 4.6520 2.7662 3.0922 2.5436 2.1561 2.5108 3.0621 1.0939 1.7517 2.1508 3.0499 2.4974 2.7653 3.1214 2.5802 3.7655
C12 4.9200 5.7433 3.9013 4.1886 4.1886 2.5467 2.7892 2.7892 1.5280 2.1508 2.1508 1.0924 1.0924 1.5268 2.1693 2.1693 2.1734
H13 5.0299 5.8955 4.1809 4.3717 4.7117 2.7668 3.1037 2.5622 2.1496 2.4974 3.0499 1.0924 1.7496 2.1547 2.5131 3.0655 2.4949
H14 5.0299 5.8955 4.1809 4.7117 4.3717 2.7668 2.5622 3.1037 2.1496 3.0499 2.4974 1.0924 1.7496 2.1547 3.0655 2.5131 2.4949
C15 6.2542 7.0037 5.0804 5.2002 5.2002 3.9105 4.2114 4.2114 2.5448 2.7653 2.7653 1.5268 2.1547 2.1547 1.0900 1.0900 1.0891
H16 6.4759 7.1601 5.2355 5.1238 5.4187 4.2273 4.7638 4.4277 2.8054 2.5802 3.1214 2.1693 2.5131 3.0655 1.0900 1.7613 1.7623
H17 6.4759 7.1601 5.2355 5.4187 5.1238 4.2273 4.4277 4.7638 2.8054 3.1214 2.5802 2.1693 3.0655 2.5131 1.0900 1.7613 1.7623
H18 7.0869 7.8897 6.0039 6.1725 6.1725 4.7141 4.8877 4.8877 3.4923 3.7655 3.7655 2.1734 2.4949 2.4949 1.0891 1.7623 1.7623
Maximum atom distance is 7.8897Å 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 107.770 C3 C6 C9 112.733
C6 C9 C12 112.911 C9 C12 C15 112.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H4 111.546 O1 C3 H5 111.546
H2 O1 C3 108.385 C3 C6 H7 108.368
C3 C6 H8 108.368 H4 C3 H5 107.186
H4 C3 C6 109.385 H5 C3 C6 109.385
C6 C9 H10 109.555 C6 C9 H11 109.555
H7 C6 H8 106.900 H7 C6 C9 110.139
H8 C6 C9 110.139 C9 C12 H13 109.107
C9 C12 H14 109.107 H10 C9 H11 106.387
H10 C9 C12 109.110 H11 C9 C12 109.110
C12 C15 H16 110.880 C12 C15 H17 110.880
C12 C15 H18 111.268 H13 C12 H14 106.421
H13 C12 C15 109.588 H14 C12 C15 109.588
H16 C15 H17 107.787 H16 C15 H18 107.941
H17 C15 H18 107.941

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