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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

B97D3/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7758 1.6991 -0.0127   0.8308 1.6726 -0.0354
H2 -1.8177 1.6355 -0.3402   1.8666 1.5721 -0.3730
H3 -0.7687 1.9433 1.0596   0.8430 1.9258 1.0348
H4 -0.2892 2.5243 -0.5481   0.3659 2.5089 -0.5729
O5 -2.1021 -0.8739 -0.2426   2.0697 -0.9444 -0.2567
H6 -2.5769 -1.5934 0.1893   2.5252 -1.6755 0.1765
C7 -0.8043 -0.7952 0.3640   0.7816 -0.8181 0.3625
H8 -0.8850 -0.6250 1.4546   0.8794 -0.6416 1.4508
H9 -0.2521 -1.7363 0.2080   0.1973 -1.7419 0.2204
C10 -0.0435 0.3733 -0.2661   0.0529 0.3694 -0.2698
H11 -0.0219 0.1880 -1.3521   0.0137 0.1760 -1.3539
C12 2.3038 -0.7389 -0.1720   -2.3284 -0.6643 -0.1418
H13 3.3438 -0.5683 0.1335   -3.3590 -0.4571 0.1729
H14 1.9806 -1.6826 0.2836   -2.0315 -1.6143 0.3185
H15 2.2933 -0.8751 -1.2618   -2.3340 -0.8098 -1.2305
C16 1.4115 0.4404 0.2397   -1.3938 0.4884 0.2504
H17 1.8558 1.3713 -0.1407   -1.8113 1.4303 -0.1334
H18 1.4043 0.5374 1.3372   -1.3718 0.5943 1.3469
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16 H17 H18
C1 1.0941 1.0998 1.0974 2.9039 3.7584 2.5228 2.7507 3.4821 1.5357 2.1555 3.9310 4.7046 4.3728 4.1960 2.5362 2.6550 2.8151
H2 1.0941 1.7762 1.7804 2.5273 3.3589 2.7260 3.0333 3.7577 2.1786 2.5188 4.7595 5.6323 5.0820 4.9044 3.4918 3.6884 3.7949
H3 1.0998 1.7762 1.7755 3.3780 4.0664 2.8257 2.6011 3.8121 2.1791 3.0750 4.2604 4.9070 4.6161 4.7653 2.7721 2.9421 2.6030
H4 1.0974 1.7804 1.7755 3.8637 4.7679 3.4809 3.7794 4.3274 2.1833 2.4852 4.1849 4.8195 4.8521 4.3284 2.8029 2.4691 3.2203
O5 2.9039 2.5273 3.3780 3.8637 0.9641 1.4348 2.1033 2.0903 2.4071 2.5858 4.4086 5.4675 4.1952 4.5121 3.7823 4.5516 4.0967
H6 3.7584 3.3589 4.0664 4.7679 0.9641 1.9519 2.3240 2.3292 3.2393 3.4753 4.9681 6.0090 4.5594 5.1323 4.4773 5.3429 4.6592
C7 2.5228 2.7260 2.8257 3.4809 1.4348 1.9519 1.1068 1.1022 1.5301 2.1269 3.1544 4.1606 2.9240 3.4992 2.5401 3.4676 2.7570
H8 2.7507 3.0333 2.6011 3.7794 2.1033 2.3240 1.1068 1.7860 2.1600 3.0469 3.5815 4.4307 3.2714 4.1885 2.8080 3.7473 2.5702
H9 3.4821 3.7577 3.8121 4.3274 2.0903 2.3292 1.1022 1.7860 2.1722 2.4880 2.7698 3.7816 2.2347 3.0629 2.7398 3.7712 3.0313
C10 1.5357 2.1786 2.1791 2.1833 2.4071 3.2393 1.5301 2.1600 2.1722 1.1019 2.5991 3.5384 2.9370 2.8303 1.5419 2.1493 2.1666
H11 2.1555 2.5188 3.0750 2.4852 2.5858 3.4753 2.1269 3.0469 2.4880 1.1019 2.7678 3.7559 3.1914 2.5492 2.1570 2.5286 3.0641
C12 3.9310 4.7595 4.2604 4.1849 4.4086 4.9681 3.1544 3.5815 2.7698 2.5991 2.7678 1.0973 1.0966 1.0984 1.5350 2.1574 2.1715
H13 4.7046 5.6323 4.9070 4.8195 5.4675 6.0090 4.1606 4.4307 3.7816 3.5384 3.7559 1.0973 1.7670 1.7733 2.1823 2.4600 2.5363
H14 4.3728 5.0820 4.6161 4.8521 4.1952 4.5594 2.9240 3.2714 2.2347 2.9370 3.1914 1.0966 1.7670 1.7714 2.1984 3.0858 2.5241
H15 4.1960 4.9044 4.7653 4.3284 4.5121 5.1323 3.4992 4.1885 3.0629 2.8303 2.5492 1.0984 1.7733 1.7714 2.1823 2.5485 3.0888
C16 2.5362 3.4918 2.7721 2.8029 3.7823 4.4773 2.5401 2.8080 2.7398 1.5419 2.1570 1.5350 2.1823 2.1984 2.1823 1.0994 1.1018
H17 2.6550 3.6884 2.9421 2.4691 4.5516 5.3429 3.4676 3.7473 3.7712 2.1493 2.5286 2.1574 2.4600 3.0858 2.5485 1.0994 1.7560
H18 2.8151 3.7949 2.6030 3.2203 4.0967 4.6592 2.7570 2.5702 3.0313 2.1666 3.0641 2.1715 2.5363 2.5241 3.0888 1.1018 1.7560
Maximum atom distance is 6.0090Å 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 110.956 C1 C10 C16 110.929
O5 C7 C10 108.997 C7 C10 C16 111.783
C10 C16 C12 115.514
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 H11 108.384 H2 C1 H3 108.053
H2 C1 H4 108.590 H2 C1 C10 110.983
H3 C1 H4 107.724 H3 C1 C10 110.422
H4 C1 C10 110.956 O5 C7 H8 111.089
O5 C7 H9 109.946 H6 O5 C7 107.618
C7 C10 H11 106.575 H8 C7 H9 107.646
H8 C7 C10 108.895 H9 C7 C10 110.256
C10 C16 H17 107.805 C10 C16 H18 108.878
H11 C10 C16 108.014 C12 C16 H17 108.676
C12 C16 H18 109.784 H13 C12 H14 107.225
H13 C12 H15 107.681 H13 C12 C16 110.998
H14 C12 H15 107.608 H14 C12 C16 112.276
H15 C12 C16 110.843 H17 C16 H18 105.721

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