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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

PBEPBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0087 0.0273 0.2087   0.0087 0.0188 0.2096
C2 -1.2806 -0.6737 -0.2609   1.2839 -0.6558 -0.2886
C3 1.2600 -0.7154 -0.2252   -1.2563 -0.7121 -0.2540
C4 -2.5635 -0.0324 0.2670   2.5638 -0.0300 0.2648
C5 2.5542 -0.0503 0.2446   -2.5538 -0.0736 0.2430
O6 -0.0497 1.3619 -0.3286   0.0425 1.3745 -0.2725
H7 -0.0238 0.0792 1.3181   0.0240 0.0252 1.3202
H8 -1.2265 -1.7291 0.0501   1.2355 -1.7233 -0.0211
H9 -1.2812 -0.6680 -1.3633   1.2840 -0.6049 -1.3899
H10 1.2546 -0.7946 -1.3243   -1.2511 -0.7461 -1.3555
H11 1.2093 -1.7432 0.1700   -1.2002 -1.7550 0.0987
H12 -3.4540 -0.5480 -0.1183   3.4568 -0.5247 -0.1415
H13 -2.6042 -0.0732 1.3660   2.6051 -0.1156 1.3612
H14 -2.6212 1.0218 -0.0323   2.6158 1.0359 0.0090
H15 3.4353 -0.6332 -0.0561   -3.4320 -0.6482 -0.0812
H16 2.6754 0.9538 -0.1898   -2.6803 0.9469 -0.1499
H17 2.5802 0.0471 1.3409   -2.5798 -0.0214 1.3424
H18 0.6862 1.8585 0.0628   -0.6958 1.8508 0.1391
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5263 1.5328 2.5562 2.5643 1.4393 1.1107 2.1431 2.1387 2.1498 2.1494 3.5083 2.8436 2.8057 3.5168 2.8673 2.8258 1.9640
C2 1.5263 2.5411 1.5284 3.9178 2.3798 2.1540 1.1016 1.1024 2.7518 2.7439 2.1818 2.1816 2.1736 4.7205 4.2782 4.2416 3.2226
C3 1.5328 2.5411 3.9151 1.5291 2.4579 2.1590 2.6992 2.7848 1.1020 1.1024 4.7182 4.2280 4.2566 2.1834 2.1888 2.1857 2.6528
C4 2.5562 1.5284 3.9151 5.1178 2.9357 2.7510 2.1710 2.1694 4.2061 4.1438 1.0987 1.1005 1.0974 6.0375 5.3505 5.2553 3.7653
C5 2.5643 3.9178 1.5291 5.1178 3.0172 2.7955 4.1412 4.2044 2.1689 2.1634 6.0397 5.2789 5.2925 1.0985 1.1007 1.1010 2.6770
O6 1.4393 2.3798 2.4579 2.9357 3.0172 2.0875 3.3290 2.5900 2.7098 3.3876 3.9091 3.3847 2.6107 4.0250 2.7590 3.3813 0.9702
H7 1.1107 2.1540 2.1590 2.7510 2.7955 2.0875 2.5148 3.0544 3.0627 2.4819 3.7714 2.5853 3.0755 3.7896 3.2131 2.6043 2.2903
H8 2.1431 1.1016 2.6992 2.1710 4.1412 3.3290 2.5148 1.7682 2.9863 2.4388 2.5269 2.5242 3.0853 4.7900 4.7413 4.3945 4.0656
H9 2.1387 1.1024 2.7848 2.1694 4.2044 2.5900 3.0544 1.7682 2.5393 3.1160 2.5071 3.0908 2.5343 4.8944 4.4342 4.7681 3.5054
H10 2.1498 2.7518 1.1020 4.2061 2.1689 2.7098 3.0627 2.9863 2.5393 1.7706 4.8669 4.7590 4.4711 2.5278 2.5224 3.0934 3.0473
H11 2.1494 2.7439 1.1024 4.1438 2.1634 3.3876 2.4819 2.4388 3.1160 1.7706 4.8227 4.3315 4.7286 2.4976 3.0907 2.5408 3.6411
H12 3.5083 2.1818 4.7182 1.0987 6.0397 3.9091 3.7714 2.5269 2.5071 4.8669 4.8227 1.7750 1.7791 6.8901 6.3111 6.2366 4.7922
H13 2.8436 2.1816 4.2280 1.1005 5.2789 3.3847 2.5853 2.5242 3.0908 4.7590 4.3315 1.7750 1.7761 6.2299 5.5990 5.1858 4.0319
H14 2.8057 2.1736 4.2566 1.0974 5.2925 2.6107 3.0755 3.0853 2.5343 4.4711 4.7286 1.7791 1.7761 6.2786 5.2993 5.4672 3.4129
H15 3.5168 4.7205 2.1834 6.0375 1.0985 4.0250 3.7896 4.7900 4.8944 2.5278 2.4976 6.8901 6.2299 6.2786 1.7647 1.7736 3.7122
H16 2.8673 4.2782 2.1888 5.3505 1.1007 2.7590 3.2131 4.7413 4.4342 2.5224 3.0907 6.3111 5.5990 5.2993 1.7647 1.7817 2.1998
H17 2.8258 4.2416 2.1857 5.2553 1.1010 3.3813 2.6043 4.3945 4.7681 3.0934 2.5408 6.2366 5.1858 5.4672 1.7736 1.7817 2.9159
H18 1.9640 3.2226 2.6528 3.7653 2.6770 0.9702 2.2903 4.0656 3.5054 3.0473 3.6411 4.7922 4.0319 3.4129 3.7122 2.1998 2.9159
Maximum atom distance is 6.8901Å 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 113.609 C1 C3 C5 113.757
C2 C1 C3 112.339 C2 C1 O6 106.695
C3 C1 O6 111.544
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.195 C1 C2 H9 107.806
C1 C3 H10 108.248 C1 C3 H11 108.198
C1 O6 H18 107.599 C2 C1 H7 108.511
C2 C4 H12 111.241 C2 C4 H13 111.122
C2 C4 H14 110.669 C3 C1 H7 108.457
C3 C5 H15 111.348 C3 C5 H16 111.635
C3 C5 H17 111.374 C4 C2 H8 110.223
C4 C2 H9 110.046 C5 C3 H10 109.988
C5 C3 H11 109.529 O6 C1 H7 109.217
H8 C2 H9 106.696 H10 C3 H11 106.877
H12 C4 H13 107.631 H12 C4 H14 108.217
H13 C4 H14 107.819 H15 C5 H16 106.721
H15 C5 H17 107.492 H16 C5 H17 108.042

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