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Geometry for C5H12O (3-Pentanol) 1A C1

1910171554
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 INChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N

CID/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0066 -0.0152 0.2452   0.0068 -0.0255 0.2443
C2 -1.2808 -0.7201 -0.2348   1.2839 -0.7038 -0.2652
C3 1.2715 -0.7468 -0.1979   -1.2682 -0.7435 -0.2290
C4 -2.5492 0.0208 0.2360   2.5492 0.0223 0.2361
C5 2.5522 0.0130 0.2103   -2.5521 -0.0074 0.2111
O6 -0.0576 1.3220 -0.3483   0.0515 1.3358 -0.2922
H7 -0.0230 0.0526 1.3397   0.0233 -0.0039 1.3407
H8 -1.2768 -1.7503 0.1282   1.2847 -1.7484 0.0539
H9 -1.2507 -0.7417 -1.3259   1.2535 -0.6794 -1.3563
H10 1.2388 -0.8490 -1.2842   -1.2354 -0.7996 -1.3187
H11 1.2728 -1.7475 0.2397   -1.2649 -1.7617 0.1660
H12 -3.4486 -0.4389 -0.1760   3.4505 -0.4155 -0.1950
H13 -2.6215 0.0019 1.3259   2.6220 -0.0423 1.3243
H14 -2.4885 1.0556 -0.0932   2.4837 1.0698 -0.0490
H15 3.4451 -0.5246 -0.1100   -3.4427 -0.5351 -0.1314
H16 2.5612 0.9965 -0.2603   -2.5658 0.9951 -0.2175
H17 2.5992 0.1388 1.2948   -2.5993 0.0723 1.3000
H18 0.5308 1.9204 0.1555   -0.5394 1.9097 0.2365
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5333 1.5379 2.5429 2.5592 1.4638 1.0967 2.1536 2.1316 2.1413 2.1535 3.4935 2.8295 2.7241 3.5071 2.8059 2.8135 2.0108
C2 1.5333 2.5527 1.5426 3.9277 2.3831 2.1583 1.0923 1.0917 2.7324 2.7931 2.1868 2.1805 2.1522 4.7316 4.2082 4.2581 3.2259
C3 1.5379 2.5527 3.9211 1.5440 2.4636 2.1631 2.7581 2.7630 1.0916 1.0921 4.7302 4.2471 4.1710 2.1867 2.1695 2.1852 2.7906
C4 2.5429 1.5426 3.9211 5.1014 2.8710 2.7570 2.1835 2.1696 4.1733 4.2113 1.0909 1.0925 1.0876 6.0290 5.2264 5.2575 3.6196
C5 2.5592 3.9277 1.5440 5.1014 2.9726 2.8122 4.2163 4.1703 2.1683 2.1764 6.0302 5.2926 5.1563 1.0904 1.0904 1.0928 2.7798
O6 1.4638 2.3831 2.4636 2.8710 2.9726 2.1123 3.3395 2.5764 2.6962 3.3967 3.8248 3.3345 2.4587 3.9668 2.6405 3.3404 0.9788
H7 1.0967 2.1583 2.1631 2.7570 2.8122 2.1123 2.5081 3.0403 3.0479 2.4758 3.7781 2.5990 3.0228 3.8030 3.1827 2.6240 2.2798
H8 2.1536 1.0923 2.7581 2.1835 4.2163 3.3395 2.5081 1.7699 3.0225 2.5521 2.5552 2.5126 3.0644 4.8842 4.7357 4.4669 4.0917
H9 2.1316 1.0917 2.7630 2.1696 4.1703 2.5764 3.0403 1.7699 2.4921 3.1354 2.4990 3.0764 2.5064 4.8555 4.3229 4.7397 3.5291
H10 2.1413 2.7324 1.0916 4.1733 2.1683 2.6962 3.0479 3.0225 2.4921 1.7695 4.8340 4.7369 4.3518 2.5203 2.4906 3.0786 3.2005
H11 2.1535 2.7931 1.0921 4.2113 2.1764 3.3967 2.4758 2.5521 3.1354 1.7695 4.9170 4.4052 4.7027 2.5172 3.0724 2.5358 3.7431
H12 3.4935 2.1868 4.7302 1.0909 6.0302 3.8248 3.7781 2.5552 2.4990 4.8340 4.9170 1.7704 1.7783 6.8946 6.1795 6.2508 4.6381
H13 2.8295 2.1805 4.2471 1.0925 5.2926 3.3345 2.5990 2.5126 3.0764 4.7369 4.4052 1.7704 1.7725 6.2564 5.5106 5.2226 3.8714
H14 2.7241 2.1522 4.1710 1.0876 5.1563 2.4587 3.0228 3.0644 2.5064 4.3518 4.7027 1.7783 1.7725 6.1404 5.0528 5.3527 3.1505
H15 3.5071 4.7316 2.1867 6.0290 1.0904 3.9668 3.8030 4.8842 4.8555 2.5203 2.5172 6.8946 6.2564 6.1404 1.7657 1.7689 3.8134
H16 2.8059 4.2082 2.1695 5.2264 1.0904 2.6405 3.1827 4.7357 4.3229 2.4906 3.0724 6.1795 5.5106 5.0528 1.7657 1.7764 2.2692
H17 2.8135 4.2581 2.1852 5.2575 1.0928 3.3404 2.6240 4.4669 4.7397 3.0786 2.5358 6.2508 5.2226 5.3527 1.7689 1.7764 2.9581
H18 2.0108 3.2259 2.7906 3.6196 2.7798 0.9788 2.2798 4.0917 3.5291 3.2005 3.7431 4.6381 3.8714 3.1505 3.8134 2.2692 2.9581
Maximum atom distance is 6.8946Å between atoms H12 and H15.
picture of 3-Pentanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 111.530 C1 C3 C5 112.274
C2 C1 C3 112.441 C2 C1 O6 105.314
C3 C1 O6 110.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.061 C1 C2 H9 107.399
C1 C3 H10 107.835 C1 C3 H11 108.750
C1 O6 H18 109.198 C2 C1 H7 109.171
C2 C4 H12 111.118 C2 C4 H13 110.520
C2 C4 H14 108.587 C3 C1 H7 109.230
C3 C5 H15 111.036 C3 C5 H16 109.675
C3 C5 H17 110.777 C4 C2 H8 110.771
C4 C2 H9 109.704 C5 C3 H10 109.513
C5 C3 H11 110.115 O6 C1 H7 110.340
H8 C2 H9 108.263 H10 C3 H11 108.245
H12 C4 H13 108.356 H12 C4 H14 109.436
H13 C4 H14 108.789 H15 C5 H16 108.125
H15 C5 H17 108.245 H16 C5 H17 108.912

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