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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

HF/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3103 -2.7848 0.0000   -1.7300 2.5453 0.0000
H2 2.1650 -3.1720 0.0000   -1.6283 3.4781 0.0000
C3 1.4055 -1.3859 0.0000   -0.4775 1.9152 0.0000
H4 1.9493 -1.0435 0.8780   0.0940 2.2090 0.8780
H5 1.9493 -1.0435 -0.8780   0.0940 2.2090 -0.8780
C6 0.0054 -0.8047 0.0000   -0.6899 0.4143 0.0000
H7 -0.5233 -1.1792 -0.8710   -1.2814 0.1498 -0.8710
H8 -0.5233 -1.1792 0.8710   -1.2814 0.1498 0.8710
C9 0.0000 0.7213 0.0000   0.6209 -0.3672 0.0000
H10 0.5405 1.0869 0.8704   1.2107 -0.0880 0.8704
H11 0.5405 1.0869 -0.8704   1.2107 -0.0880 -0.8704
C12 -1.4065 1.3152 0.0000   0.4161 -1.8801 0.0000
H13 -1.9481 0.9525 0.8693   -0.1718 -2.1617 0.8693
H14 -1.9481 0.9525 -0.8693   -0.1718 -2.1617 -0.8693
C15 -1.4121 2.8406 0.0000   1.7263 -2.6613 0.0000
H16 -0.9069 3.2342 0.8760   2.3222 -2.4269 0.8760
H17 -0.9069 3.2342 -0.8760   2.3222 -2.4269 -0.8760
H18 -2.4239 3.2296 0.0000   1.5461 -3.7303 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 0.9383 1.4021 2.0521 2.0521 2.3713 2.5882 2.5882 3.7429 4.0423 4.0423 4.9184 5.0339 5.0339 6.2495 6.4739 6.4739 7.0793
H2 0.9383 1.9409 2.3125 2.3125 3.2043 3.4578 3.4578 4.4547 4.6405 4.6405 5.7350 5.8893 5.8893 6.9962 7.1584 7.1584 7.8764
C3 1.4021 1.9409 1.0880 1.0880 1.5159 2.1264 2.1264 2.5329 2.7605 2.7605 3.8991 4.1797 4.1797 5.0795 5.2402 5.2402 5.9972
H4 2.0521 2.3125 1.0880 1.7560 2.1463 3.0317 2.4763 2.7722 2.5541 3.0952 4.1947 4.3788 4.7145 5.2111 5.1436 5.4344 6.1769
H5 2.0521 2.3125 1.0880 1.7560 2.1463 2.4763 3.0317 2.7722 3.0952 2.5541 4.1947 4.7145 4.3788 5.2111 5.4344 5.1436 6.1769
C6 2.3713 3.2043 1.5159 2.1463 2.1463 1.0856 1.0856 1.5261 2.1499 2.1499 2.5471 2.7677 2.7677 3.9112 4.2323 4.2323 4.7093
H7 2.5882 3.4578 2.1264 3.0317 2.4763 1.0856 1.7420 2.1551 3.0495 2.5034 2.7858 3.0989 2.5640 4.2080 4.7621 4.4301 4.8794
H8 2.5882 3.4578 2.1264 2.4763 3.0317 1.0856 1.7420 2.1551 2.5034 3.0495 2.7858 2.5640 3.0989 4.2080 4.4301 4.7621 4.8794
C9 3.7429 4.4547 2.5329 2.7722 2.7722 1.5261 2.1551 2.1551 1.0878 1.0878 1.5268 2.1458 2.1458 2.5466 2.8115 2.8115 3.4881
H10 4.0423 4.6405 2.7605 2.5541 3.0952 2.1499 3.0495 2.5034 1.0878 1.7408 2.1449 2.4923 3.0394 2.7651 2.5896 3.1235 3.7598
H11 4.0423 4.6405 2.7605 3.0952 2.5541 2.1499 2.5034 3.0495 1.0878 1.7408 2.1449 3.0394 2.4923 2.7651 3.1235 2.5896 3.7598
C12 4.9184 5.7350 3.8991 4.1947 4.1947 2.5471 2.7858 2.7858 1.5268 2.1449 2.1449 1.0866 1.0866 1.5254 2.1679 2.1679 2.1679
H13 5.0339 5.8893 4.1797 4.3788 4.7145 2.7677 3.0989 2.5640 2.1458 2.4923 3.0394 1.0866 1.7387 2.1466 2.5080 3.0556 2.4834
H14 5.0339 5.8893 4.1797 4.7145 4.3788 2.7677 2.5640 3.0989 2.1458 3.0394 2.4923 1.0866 1.7387 2.1466 3.0556 2.5080 2.4834
C15 6.2495 6.9962 5.0795 5.2111 5.2111 3.9112 4.2080 4.2080 2.5466 2.7651 2.7651 1.5254 2.1466 2.1466 1.0851 1.0851 1.0840
H16 6.4739 7.1584 5.2402 5.1436 5.4344 4.2323 4.7621 4.4301 2.8115 2.5896 3.1235 2.1679 2.5080 3.0556 1.0851 1.7521 1.7518
H17 6.4739 7.1584 5.2402 5.4344 5.1436 4.2323 4.4301 4.7621 2.8115 3.1235 2.5896 2.1679 3.0556 2.5080 1.0851 1.7521 1.7518
H18 7.0793 7.8764 5.9972 6.1769 6.1769 4.7093 4.8794 4.8794 3.4881 3.7598 3.7598 2.1679 2.4834 2.4834 1.0840 1.7518 1.7518
Maximum atom distance is 7.8764Å 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 108.651 C3 C6 C9 112.746
C6 C9 C12 113.094 C9 C12 C15 113.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H4 110.357 O1 C3 H5 110.357
H2 O1 C3 110.481 C3 C6 H7 108.518
C3 C6 H8 108.518 H4 C3 H5 107.598
H4 C3 C6 109.937 H5 C3 C6 109.937
C6 C9 H10 109.529 C6 C9 H11 109.529
H7 C6 H8 106.711 H7 C6 C9 110.074
H8 C6 C9 110.074 C9 C12 H13 109.229
C9 C12 H14 109.229 H10 C9 H11 106.283
H10 C9 C12 109.088 H11 C9 C12 109.088
C12 C15 H16 111.163 C12 C15 H17 111.163
C12 C15 H18 111.235 H13 C12 H14 106.277
H13 C12 C15 109.390 H14 C12 C15 109.390
H16 C15 H17 107.668 H16 C15 H18 107.720
H17 C15 H18 107.720

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