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Geometry for C4H10O (1-Butanol) 1A' CS

1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

PBEPBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3709 -0.3920 0.0000   -1.3158 0.5494 0.0000
C2 0.0000 0.3587 0.0000   -0.0419 -0.3563 0.0000
C3 -1.2078 -0.6283 0.0000   1.2729 0.4829 0.0000
C4 -2.5751 0.1127 0.0000   2.5443 -0.4128 0.0000
O5 2.4367 0.6296 0.0000   -2.4936 -0.3406 0.0000
H6 1.4219 -1.0606 0.9016   -1.2883 1.2195 0.9016
H7 1.4219 -1.0606 -0.9016   -1.2883 1.2195 -0.9016
H8 -0.0511 1.0136 0.8941   -0.0676 -1.0127 0.8941
H9 -0.0511 1.0136 -0.8941   -0.0676 -1.0127 -0.8941
H10 -1.1441 -1.2842 0.8931   1.2863 1.1418 0.8931
H11 -1.1441 -1.2842 -0.8931   1.2863 1.1418 -0.8931
H12 -3.4110 -0.6119 0.0000   3.4591 0.2092 0.0000
H13 -2.6719 0.7542 0.8959   2.5655 -1.0612 0.8959
H14 -2.6719 0.7542 -0.8959   2.5655 -1.0612 -0.8959
H15 3.2793 0.0218 0.0000   -3.2594 0.3615 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5630 2.5895 3.9782 1.4763 1.1236 1.1236 2.1903 2.1903 2.8141 2.8141 4.7870 4.2966 4.2966 1.9527
C2 1.5630 1.5598 2.5868 2.4517 2.2021 2.2021 1.1095 1.1095 2.1923 2.1923 3.5464 2.8457 2.8457 3.2966
C3 2.5895 1.5598 1.5552 3.8555 2.8134 2.8134 2.1984 2.1984 1.1099 1.1099 2.2033 2.2040 2.2040 4.5339
C4 3.9782 2.5868 1.5552 5.0384 4.2622 4.2622 2.8252 2.8252 2.1902 2.1902 1.1062 1.1061 1.1061 5.8551
O5 1.4763 2.4517 3.8555 5.0384 2.1678 2.1678 2.6714 2.6714 4.1573 4.1573 5.9781 5.1881 5.1881 1.0389
H6 1.1236 2.2021 2.8134 4.2622 2.1678 1.8031 2.5441 3.1140 2.5758 3.1394 4.9367 4.4781 4.8253 2.3311
H7 1.1236 2.2021 2.8134 4.2622 2.1678 1.8031 3.1140 2.5441 3.1394 2.5758 4.9367 4.8253 4.4781 2.3311
H8 2.1903 1.1095 2.1984 2.8252 2.6714 2.5441 3.1140 1.7882 2.5446 3.1095 3.8380 2.6335 3.1842 3.5882
H9 2.1903 1.1095 2.1984 2.8252 2.6714 3.1140 2.5441 1.7882 3.1095 2.5446 3.8380 3.1842 2.6335 3.5882
H10 2.8141 2.1923 1.1099 2.1902 4.1573 2.5758 3.1394 2.5446 3.1095 1.7862 2.5275 2.5474 3.1128 4.6979
H11 2.8141 2.1923 1.1099 2.1902 4.1573 3.1394 2.5758 3.1095 2.5446 1.7862 2.5275 3.1128 2.5474 4.6979
H12 4.7870 3.5464 2.2033 1.1062 5.9781 4.9367 4.9367 3.8380 3.8380 2.5275 2.5275 1.7931 1.7931 6.7202
H13 4.2966 2.8457 2.2040 1.1061 5.1881 4.4781 4.8253 2.6335 3.1842 2.5474 3.1128 1.7931 1.7917 6.0626
H14 4.2966 2.8457 2.2040 1.1061 5.1881 4.8253 4.4781 3.1842 2.6335 3.1128 2.5474 1.7931 1.7917 6.0626
H15 1.9527 3.2966 4.5339 5.8551 1.0389 2.3311 2.3311 3.5882 3.5882 4.6979 4.6979 6.7202 6.0626 6.0626
Maximum atom distance is 6.7202Å between atoms H12 and H15.
picture of 1-Butanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.038 C2 C1 O5 107.508
C2 C3 C4 112.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.901 C1 C2 H9 108.901
C1 O5 H15 100.406 C2 C1 H6 109.004
C2 C1 H7 109.004 C2 C3 H10 109.243
C2 C3 H11 109.243 C3 C2 H8 109.745
C3 C2 H9 109.745 C3 C4 H12 110.622
C3 C4 H13 110.686 C3 C4 H14 110.686
C4 C3 H10 109.389 C4 C3 H11 109.389
O5 C1 H6 112.272 O5 C1 H7 112.272
H6 C1 H7 106.716 H8 C2 H9 107.393
H10 C3 H11 107.155 H12 C4 H13 108.289
H12 C4 H14 108.289 H13 C4 H14 108.176

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