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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

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3548 -0.3494 0.0000   1.3068 -0.4998 0.0000
C2 0.0000 0.3403 0.0000   0.0383 0.3382 0.0000
C3 -1.1725 -0.6431 0.0000   -1.2375 -0.5069 0.0000
C4 -2.5342 0.0537 0.0000   -2.5121 0.3388 0.0000
O5 2.3715 0.6592 0.0000   2.4307 0.3879 0.0000
H6 1.4417 -0.9995 0.8923   1.3199 -1.1555 0.8923
H7 1.4417 -0.9995 -0.8923   1.3199 -1.1555 -0.8923
H8 -0.0589 0.9970 0.8831   0.0538 0.9972 0.8831
H9 -0.0589 0.9970 -0.8831   0.0538 0.9972 -0.8831
H10 -1.0977 -1.3023 0.8809   -1.2374 -1.1704 0.8809
H11 -1.0977 -1.3023 -0.8809   -1.2374 -1.1704 -0.8809
H12 -3.3592 -0.6724 0.0000   -3.4136 -0.2898 0.0000
H13 -2.6517 0.6937 0.8869   -2.5567 0.9879 0.8869
H14 -2.6517 0.6937 -0.8869   -2.5567 0.9879 -0.8869
H15 3.2319 0.2118 0.0000   3.2352 -0.1535 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5203 2.5443 3.9099 1.4321 1.1075 1.1075 2.1426 2.1426 2.7747 2.7747 4.7251 4.2340 4.2340 1.9592
C2 1.5203 1.5303 2.5504 2.3929 2.1610 2.1610 1.1020 1.1020 2.1632 2.1632 3.5086 2.8183 2.8183 3.2345
C3 2.5443 1.5303 1.5296 3.7757 2.7852 2.7852 2.1702 2.1702 1.1028 1.1028 2.1869 2.1821 2.1821 4.4867
C4 3.9099 2.5504 1.5296 4.9430 4.2087 4.2087 2.7923 2.7923 2.1630 2.1630 1.0990 1.1000 1.1000 5.7683
O5 1.4321 2.3929 3.7757 4.9430 2.1005 2.1005 2.6078 2.6078 4.0815 4.0815 5.8834 5.1010 5.1010 0.9698
H6 1.1075 2.1610 2.7852 4.2087 2.1005 1.7846 2.4975 3.0643 2.5574 3.1120 4.8941 4.4297 4.7737 2.3385
H7 1.1075 2.1610 2.7852 4.2087 2.1005 1.7846 3.0643 2.4975 3.1120 2.5574 4.8941 4.7737 4.4297 2.3385
H8 2.1426 1.1020 2.1702 2.7923 2.6078 2.4975 3.0643 1.7662 2.5231 3.0786 3.8025 2.6105 3.1540 3.4965
H9 2.1426 1.1020 2.1702 2.7923 2.6078 3.0643 2.4975 1.7662 3.0786 2.5231 3.8025 3.1540 2.6105 3.4965
H10 2.7747 2.1632 1.1028 2.1630 4.0815 2.5574 3.1120 2.5231 3.0786 1.7619 2.5075 2.5296 3.0861 4.6706
H11 2.7747 2.1632 1.1028 2.1630 4.0815 3.1120 2.5574 3.0786 2.5231 1.7619 2.5075 3.0861 2.5296 4.6706
H12 4.7251 3.5086 2.1869 1.0990 5.8834 4.8941 4.8941 3.8025 3.8025 2.5075 2.5075 1.7758 1.7758 6.6502
H13 4.2340 2.8183 2.1821 1.1000 5.1010 4.4297 4.7737 2.6105 3.1540 2.5296 3.0861 1.7758 1.7738 5.9695
H14 4.2340 2.8183 2.1821 1.1000 5.1010 4.7737 4.4297 3.1540 2.6105 3.0861 2.5296 1.7758 1.7738 5.9695
H15 1.9592 3.2345 4.4867 5.7683 0.9698 2.3385 2.3385 3.4965 3.4965 4.6706 4.6706 6.6502 5.9695 5.9695
Maximum atom distance is 6.6502Å 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 113.033 C2 C1 O5 108.249
C2 C3 C4 112.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.537 C1 C2 H9 108.537
C1 O5 H15 107.757 C2 C1 H6 109.648
C2 C1 H7 109.648 C2 C3 H10 109.398
C2 C3 H11 109.398 C3 C2 H8 109.997
C3 C2 H9 109.997 C3 C4 H12 111.549
C3 C4 H13 111.105 C3 C4 H14 111.105
C4 C3 H10 109.434 C4 C3 H11 109.434
O5 C1 H6 110.963 O5 C1 H7 110.963
H6 C1 H7 107.363 H8 C2 H9 106.514
H10 C3 H11 106.029 H12 C4 H13 107.714
H12 C4 H14 107.714 H13 C4 H14 107.466

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