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Geometry for C5H12O (1-Butanol, 2-methyl-) 1A C1

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

HF/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7734 1.6958 -0.0150   -0.7207 1.7188 -0.0182
H2 -1.7944 1.6440 -0.3662   -1.7461 1.6967 -0.3598
H3 -0.7899 1.9328 1.0461   -0.7201 1.9622 1.0417
H4 -0.2736 2.5109 -0.5289   -0.2008 2.5151 -0.5413
O5 -2.1106 -0.8621 -0.2319   -2.1383 -0.7976 -0.2076
H6 -2.6505 -1.5765 0.0925   -2.6970 -1.4931 0.1258
C7 -0.8013 -0.7965 0.3729   -0.8221 -0.7692 0.3848
H8 -0.8956 -0.6365 1.4443   -0.9014 -0.6002 1.4561
H9 -0.2832 -1.7341 0.2090   -0.3347 -1.7232 0.2219
C10 -0.0410 0.3663 -0.2667   -0.0321 0.3658 -0.2685
H11 -0.0225 0.1849 -1.3373   -0.0291 0.1779 -1.3381
C12 2.3140 -0.7386 -0.1766   2.2883 -0.8109 -0.1931
H13 3.3404 -0.5615 0.1279   3.3224 -0.6639 0.1010
H14 2.0012 -1.6756 0.2709   1.9509 -1.7352 0.2628
H15 2.3055 -0.8653 -1.2548   2.2660 -0.9434 -1.2704
C16 1.4151 0.4384 0.2443   1.4301 0.3957 0.2289
H17 1.8552 1.3573 -0.1308   1.8950 1.2984 -0.1556
H18 1.4126 0.5247 1.3291   1.4403 0.4883 1.3131
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16 H17 H18
C1 1.0810 1.0874 1.0854 2.8944 3.7740 2.5225 2.7540 3.4719 1.5386 2.1436 3.9350 4.6945 4.3757 4.1924 2.5373 2.6528 2.8208
H2 1.0810 1.7571 1.7581 2.5295 3.3638 2.7366 3.0474 3.7451 2.1719 2.4923 4.7531 5.6102 5.0826 4.8883 3.4824 3.6684 3.7963
H3 1.0874 1.7571 1.7554 3.3449 4.0849 2.8111 2.6021 3.7951 2.1768 3.0537 4.2738 4.9116 4.6273 4.7650 2.7817 2.9518 2.6294
H4 1.0854 1.7581 1.7554 3.8522 4.7689 3.4685 3.7665 4.3086 2.1731 2.4753 4.1689 4.7887 4.8313 4.3102 2.7830 2.4538 3.2001
O5 2.8944 2.5295 3.3449 3.8522 0.9524 1.4437 2.0825 2.0722 2.4069 2.5842 4.4267 5.4711 4.2216 4.5331 3.7879 4.5457 4.0955
H6 3.7740 3.3638 4.0849 4.7689 0.9524 2.0264 2.4065 2.3754 3.2731 3.4717 5.0419 6.0763 4.6562 5.1849 4.5400 5.3813 4.7385
C7 2.5225 2.7366 2.8111 3.4685 1.4437 2.0264 1.0874 1.0836 1.5295 2.1200 3.1639 4.1556 2.9389 3.5081 2.5404 3.4568 2.7498
H8 2.7540 3.0474 2.6021 3.7665 2.0825 2.4065 1.0874 1.7623 2.1595 3.0289 3.5971 4.4364 3.2936 4.1934 2.8168 3.7447 2.5863
H9 3.4719 3.7451 3.7951 4.3086 2.0722 2.3754 1.0836 1.7623 2.1671 2.4782 2.8080 3.8094 2.2860 3.0982 2.7577 3.7742 3.0385
C10 1.5386 2.1719 2.1768 2.1731 2.4069 3.2731 1.5295 2.1595 2.1671 1.0860 2.6029 3.5285 2.9375 2.8283 1.5448 2.1439 2.1645
H11 2.1436 2.4923 3.0537 2.4753 2.5842 3.4717 2.1200 3.0289 2.4782 1.0860 2.7676 3.7434 3.1848 2.5553 2.1523 2.5211 3.0471
C12 3.9350 4.7531 4.2738 4.1689 4.4267 5.0419 3.1639 3.5971 2.8080 2.6029 2.7676 1.0851 1.0844 1.0857 1.5396 2.1461 2.1623
H13 4.6945 5.6102 4.9116 4.7887 5.4711 6.0763 4.1556 4.4364 3.8094 3.5285 3.7434 1.0851 1.7478 1.7535 2.1726 2.4402 2.5178
H14 4.3757 5.0826 4.6273 4.8313 4.2216 4.6562 2.9389 3.2936 2.2860 2.9375 3.1848 1.0844 1.7478 1.7541 2.1939 3.0629 2.5115
H15 4.1924 4.8883 4.7650 4.3102 4.5331 5.1849 3.5081 4.1934 3.0982 2.8283 2.5553 1.0857 1.7535 1.7541 2.1771 2.5310 3.0669
C16 2.5373 3.4824 2.7817 2.7830 3.7879 4.5400 2.5404 2.8168 2.7577 1.5448 2.1523 1.5396 2.1726 2.1939 2.1771 1.0857 1.0882
H17 2.6528 3.6684 2.9518 2.4538 4.5457 5.3813 3.4568 3.7447 3.7742 2.1439 2.5211 2.1461 2.4402 3.0629 2.5310 1.0857 1.7379
H18 2.8208 3.7963 2.6294 3.2001 4.0955 4.7385 2.7498 2.5863 3.0385 2.1645 3.0471 2.1623 2.5178 2.5115 3.0669 1.0882 1.7379
Maximum atom distance is 6.0763Å between atoms H6 and H13.
picture of 1-Butanol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 C7 110.605 C1 C10 C16 110.745
O5 C7 C10 108.069 C7 C10 C16 111.449
C10 C16 C12 115.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 H11 108.284 H2 C1 H3 108.247
H2 C1 H4 108.487 H2 C1 C10 110.796
H3 C1 H4 107.776 H3 C1 C10 110.804
H4 C1 C10 110.628 O5 C7 H8 109.927
O5 C7 H9 109.331 H6 O5 C7 113.920
C7 C10 H11 107.080 H8 C7 H9 108.526
H8 C7 C10 110.073 H9 C7 C10 110.908
C10 C16 H17 107.895 C10 C16 H18 109.350
H11 C10 C16 108.534 C12 C16 H17 108.415
C12 C16 H18 109.541 H13 C12 H14 107.342
H13 C12 H15 107.761 H13 C12 C16 110.535
H14 C12 H15 107.864 H14 C12 C16 112.291
H15 C12 C16 110.862 H17 C16 H18 106.149

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