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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

B3PW91/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0085 0.0325 0.2061   0.0084 0.0240 0.2073
C2 -1.2735 -0.6707 -0.2581   1.2767 -0.6531 -0.2859
C3 1.2535 -0.7094 -0.2248   -1.2500 -0.7057 -0.2538
C4 -2.5530 -0.0345 0.2654   2.5532 -0.0327 0.2633
C5 2.5447 -0.0525 0.2441   -2.5443 -0.0754 0.2422
O6 -0.0484 1.3535 -0.3278   0.0415 1.3661 -0.2714
H7 -0.0232 0.0860 1.3066   0.0233 0.0319 1.3091
H8 -1.2185 -1.7171 0.0561   1.2271 -1.7118 -0.0154
H9 -1.2765 -0.6708 -1.3526   1.2792 -0.6077 -1.3796
H10 1.2504 -0.7882 -1.3162   -1.2470 -0.7392 -1.3475
H11 1.2011 -1.7300 0.1668   -1.1923 -1.7415 0.0952
H12 -3.4346 -0.5571 -0.1102   3.4373 -0.5348 -0.1339
H13 -2.5907 -0.0651 1.3575   2.5916 -0.1083 1.3531
H14 -2.6200 1.0091 -0.0419   2.6149 1.0231 -0.0006
H15 3.4162 -0.6389 -0.0514   -3.4130 -0.6534 -0.0772
H16 2.6726 0.9426 -0.1895   -2.6774 0.9362 -0.1497
H17 2.5694 0.0465 1.3328   -2.5691 -0.0217 1.3341
H18 0.6620 1.8627 0.0679   -0.6713 1.8549 0.1452
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5199 1.5260 2.5461 2.5549 1.4254 1.1019 2.1326 2.1289 2.1391 2.1380 3.4908 2.8290 2.7991 3.4994 2.8588 2.8134 1.9540
C2 1.5199 2.5275 1.5218 3.9004 2.3671 2.1410 1.0939 1.0946 2.7392 2.7251 2.1691 2.1707 2.1637 4.6943 4.2637 4.2206 3.2048
C3 1.5260 2.5275 3.8968 1.5227 2.4415 2.1466 2.6842 2.7702 1.0943 1.0945 4.6919 4.2067 4.2415 2.1708 2.1781 2.1747 2.6553
C4 2.5461 1.5218 3.8968 5.0978 2.9243 2.7383 2.1578 2.1570 4.1875 4.1204 1.0915 1.0931 1.0899 6.0081 5.3356 5.2331 3.7382
C5 2.5549 3.9004 1.5227 5.0978 3.0047 2.7825 4.1192 4.1872 2.1566 2.1506 6.0110 5.2547 5.2804 1.0912 1.0930 1.0935 2.6914
O6 1.4254 2.3671 2.4415 2.9243 3.0047 2.0685 3.3083 2.5800 2.6927 3.3636 3.8941 3.3639 2.6102 4.0062 2.7554 3.3644 0.9595
H7 1.1019 2.1410 2.1466 2.7383 2.7825 2.0685 2.4988 3.0356 3.0440 2.4690 3.7495 2.5724 3.0682 3.7682 3.1999 2.5931 2.2717
H8 2.1326 1.0939 2.6842 2.1578 4.1192 3.3083 2.4988 1.7557 2.9735 2.4222 2.5069 2.5111 3.0669 4.7597 4.7196 4.3691 4.0437
H9 2.1289 1.0946 2.7702 2.1570 4.1872 2.5800 3.0356 1.7557 2.5298 3.0934 2.4928 3.0723 2.5190 4.8698 4.4217 4.7452 3.4920
H10 2.1391 2.7392 1.0943 4.1875 2.1566 2.6927 3.0440 2.9735 2.5298 1.7575 4.8432 4.7356 4.4535 2.5125 2.5076 3.0747 3.0478
H11 2.1380 2.7251 1.0945 4.1204 2.1506 3.3636 2.4690 2.4222 3.0934 1.7575 4.7898 4.3090 4.7060 2.4789 3.0717 2.5274 3.6343
H12 3.4908 2.1691 4.6919 1.0915 6.0110 3.8941 3.7495 2.5069 2.4928 4.8432 4.7898 1.7631 1.7667 6.8515 6.2891 6.2044 4.7612
H13 2.8290 2.1707 4.2067 1.0931 5.2547 3.3639 2.5724 2.5111 3.0723 4.7356 4.3090 1.7631 1.7643 6.1966 5.5777 5.1614 3.9949
H14 2.7991 2.1637 4.2415 1.0899 5.2804 2.6102 3.0682 3.0669 2.5190 4.4535 4.7060 1.7667 1.7643 6.2571 5.2951 5.4540 3.3930
H15 3.4994 4.6943 2.1708 6.0081 1.0912 4.0062 3.7682 4.7597 4.8698 2.5125 2.4789 6.8515 6.1966 6.2571 1.7531 1.7615 3.7226
H16 2.8588 4.2637 2.1781 5.3356 1.0930 2.7554 3.1999 4.7196 4.4217 2.5076 3.0717 6.2891 5.5777 5.2951 1.7531 1.7694 2.2260
H17 2.8134 4.2206 2.1747 5.2331 1.0935 3.3644 2.5931 4.3691 4.7452 3.0747 2.5274 6.2044 5.1614 5.4540 1.7615 1.7694 2.9218
H18 1.9540 3.2048 2.6553 3.7382 2.6914 0.9595 2.2717 4.0437 3.4920 3.0478 3.6343 4.7612 3.9949 3.3930 3.7226 2.2260 2.9218
Maximum atom distance is 6.8515Å 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 113.657 C1 C3 C5 113.866
C2 C1 C3 112.154 C2 C1 O6 106.921
C3 C1 O6 111.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.242 C1 C2 H9 107.921
C1 C3 H10 108.323 C1 C3 H11 108.224
C1 O6 H18 108.457 C2 C1 H7 108.442
C2 C4 H12 111.131 C2 C4 H13 111.159
C2 C4 H14 110.791 C3 C1 H7 108.464
C3 C5 H15 111.228 C3 C5 H16 111.705
C3 C5 H17 111.398 C4 C2 H8 110.084
C4 C2 H9 109.983 C5 C3 H10 109.915
C5 C3 H11 109.430 O6 C1 H7 109.193
H8 C2 H9 106.692 H10 C3 H11 106.832
H12 C4 H13 107.612 H12 C4 H14 108.163
H13 C4 H14 107.840 H15 C5 H16 106.762
H15 C5 H17 107.473 H16 C5 H17 108.048

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