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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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3579 -0.3887 0.0000   1.3186 -0.5062 0.0000
C2 0.0000 0.3581 0.0000   0.0314 0.3567 0.0000
C3 -1.1985 -0.6197 0.0000   -1.2482 -0.5123 0.0000
C4 -2.5540 0.1172 0.0000   -2.5339 0.3406 0.0000
O5 2.4189 0.6116 0.0000   2.4632 0.3972 0.0000
H6 1.4091 -1.0492 0.8931   1.3118 -1.1686 0.8931
H7 1.4091 -1.0492 -0.8931   1.3118 -1.1686 -0.8931
H8 -0.0492 1.0076 0.8861   0.0393 1.0080 0.8861
H9 -0.0492 1.0076 -0.8861   0.0393 1.0080 -0.8861
H10 -1.1361 -1.2703 0.8852   -1.2431 -1.1658 0.8852
H11 -1.1361 -1.2703 -0.8852   -1.2431 -1.1658 -0.8852
H12 -3.3845 -0.5998 0.0000   -3.4241 -0.3008 0.0000
H13 -2.6493 0.7537 0.8884   -2.5730 0.9830 0.8884
H14 -2.6493 0.7537 -0.8884   -2.5730 0.9830 -0.8884
H15 3.2529 0.0222 0.0000   3.2423 -0.2629 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5497 2.5668 3.9445 1.4582 1.1120 1.1120 2.1713 2.1713 2.7894 2.7894 4.7471 4.2604 4.2604 1.9390
C2 1.5497 1.5468 2.5654 2.4321 2.1826 2.1826 1.0998 1.0998 2.1739 2.1739 3.5174 2.8221 2.8221 3.2701
C3 2.5668 1.5468 1.5428 3.8212 2.7896 2.7896 2.1804 2.1804 1.1003 1.1003 2.1861 2.1863 2.1863 4.4974
C4 3.9445 2.5654 1.5428 4.9974 4.2267 4.2267 2.8022 2.8022 2.1723 2.1723 1.0971 1.0970 1.0970 5.8077
O5 1.4582 2.4321 3.8212 4.9974 2.1390 2.1390 2.6521 2.6521 4.1186 4.1186 5.9285 5.1474 5.1474 1.0212
H6 1.1120 2.1826 2.7896 4.2267 2.1390 1.7862 2.5213 3.0859 2.5549 3.1128 4.8968 4.4408 4.7848 2.3119
H7 1.1120 2.1826 2.7896 4.2267 2.1390 1.7862 3.0859 2.5213 3.1128 2.5549 4.8968 4.7848 4.4408 2.3119
H8 2.1713 1.0998 2.1804 2.8022 2.6521 2.5213 3.0859 1.7723 2.5239 3.0835 3.8070 2.6124 3.1581 3.5581
H9 2.1713 1.0998 2.1804 2.8022 2.6521 3.0859 2.5213 1.7723 3.0835 2.5239 3.8070 3.1581 2.6124 3.5581
H10 2.7894 2.1739 1.1003 2.1723 4.1186 2.5549 3.1128 2.5239 3.0835 1.7704 2.5077 2.5271 3.0873 4.6602
H11 2.7894 2.1739 1.1003 2.1723 4.1186 3.1128 2.5549 3.0835 2.5239 1.7704 2.5077 3.0873 2.5271 4.6602
H12 4.7471 3.5174 2.1861 1.0971 5.9285 4.8968 4.8968 3.8070 3.8070 2.5077 2.5077 1.7781 1.7781 6.6665
H13 4.2604 2.8221 2.1863 1.0970 5.1474 4.4408 4.7848 2.6124 3.1581 2.5271 3.0873 1.7781 1.7767 6.0133
H14 4.2604 2.8221 2.1863 1.0970 5.1474 4.7848 4.4408 3.1581 2.6124 3.0873 2.5271 1.7781 1.7767 6.0133
H15 1.9390 3.2701 4.4974 5.8077 1.0212 2.3119 2.3119 3.5581 3.5581 4.6602 4.6602 6.6665 6.0133 6.0133
Maximum atom distance is 6.6665Å 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 111.984 C2 C1 O5 107.879
C2 C3 C4 112.264
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.893 C1 C2 H9 108.893
C1 O5 H15 101.441 C2 C1 H6 109.064
C2 C1 H7 109.064 C2 C3 H10 109.257
C2 C3 H11 109.257 C3 C2 H8 109.796
C3 C2 H9 109.796 C3 C4 H12 110.668
C3 C4 H13 110.695 C3 C4 H14 110.695
C4 C3 H10 109.402 C4 C3 H11 109.402
O5 C1 H6 111.956 O5 C1 H7 111.956
H6 C1 H7 106.868 H8 C2 H9 107.360
H10 C3 H11 107.122 H12 C4 H13 108.268
H12 C4 H14 108.268 H13 C4 H14 108.154

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