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Geometry for C5H12O (Propane, 1-ethoxy-) 1A' CS

1910171554
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N

B3LYP/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9441 2.9290 0.0000   2.2706 2.0771 0.0000
H2 1.8673 3.5236 0.0000   2.4272 3.1641 0.0000
H3 0.3576 3.1917 0.8879   2.7536 1.6532 0.8879
H4 0.3576 3.1917 -0.8879   2.7536 1.6532 -0.8879
C5 1.2653 1.4355 0.0000   0.7789 1.7478 0.0000
H6 1.8547 1.1595 -0.8927   0.2827 2.1690 -0.8927
H7 1.8547 1.1595 0.8927   0.2827 2.1690 0.8927
O8 0.0000 0.7082 0.0000   0.6440 0.2947 0.0000
C9 0.1501 -0.7418 0.0000   -0.7370 -0.1722 0.0000
H10 0.7172 -1.0626 -0.8933   -1.2646 0.2101 -0.8933
H11 0.7172 -1.0626 0.8933   -1.2646 0.2101 0.8933
C12 -1.2493 -1.3623 0.0000   -0.7190 -1.7028 0.0000
H13 -1.7930 -0.9975 0.8815   -0.1611 -2.0454 0.8815
H14 -1.7930 -0.9975 -0.8815   -0.1611 -2.0454 -0.8815
C15 -1.2034 -2.9050 0.0000   -2.1409 -2.3030 0.0000
H16 -0.6821 -3.2887 -0.8882   -2.7067 -1.9886 -0.8882
H17 -0.6821 -3.2887 0.8882   -2.7067 -1.9886 0.8882
H18 -2.2166 -3.3265 0.0000   -2.1026 -3.3997 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 C9 H10 H11 C12 H13 H14 C15 H16 H17 H18
C1 1.0981 1.0961 1.0961 1.5276 2.1811 2.1811 2.4131 3.7556 4.0966 4.0966 4.8193 4.8668 4.8668 6.2167 6.4879 6.4879 7.0086
H2 1.0981 1.7826 1.7826 2.1731 2.5270 2.5270 3.3783 4.5981 4.8118 4.8118 5.7953 5.8834 5.8834 7.1243 7.3277 7.3277 7.9750
H3 1.0961 1.7826 1.7758 2.1672 3.0890 2.5242 2.6616 4.0378 4.6261 4.2695 4.9102 4.7090 5.0305 6.3558 6.7994 6.5633 7.0641
H4 1.0961 1.7826 1.7758 2.1672 2.5242 3.0890 2.6616 4.0378 4.2695 4.6261 4.9102 5.0305 4.7090 6.3558 6.5633 6.7994 7.0641
C5 1.5276 2.1731 2.1672 2.1672 1.1047 1.1047 1.4594 2.4463 2.7090 2.7090 3.7617 4.0062 4.0062 4.9935 5.1864 5.1864 5.8991
H6 2.1811 2.5270 3.0890 2.5242 1.1047 1.7853 2.1072 2.7051 2.4963 3.0694 4.0977 4.5941 4.2377 5.1642 5.1207 5.4215 6.1234
H7 2.1811 2.5270 2.5242 3.0890 1.1047 1.7853 2.1072 2.7051 3.0694 2.4963 4.0977 4.2377 4.5941 5.1642 5.4215 5.1207 6.1234
O8 2.4131 3.3783 2.6616 2.6616 1.4594 2.1072 2.1072 1.4577 2.1090 2.1090 2.4182 2.6270 2.6270 3.8084 4.1508 4.1508 4.6034
C9 3.7556 4.5981 4.0378 4.0378 2.4463 2.7051 2.7051 1.4577 1.1057 1.1057 1.5308 2.1489 2.1489 2.5518 2.8228 2.8228 3.5045
H10 4.0966 4.8118 4.6261 4.2695 2.7090 2.4963 3.0694 2.1090 1.1057 1.7866 2.1806 3.0749 2.5110 2.8074 2.6294 3.1761 3.8119
H11 4.0966 4.8118 4.2695 4.6261 2.7090 3.0694 2.4963 2.1090 1.1057 1.7866 2.1806 2.5110 3.0749 2.8074 3.1761 2.6294 3.8119
C12 4.8193 5.7953 4.9102 4.9102 3.7617 4.0977 4.0977 2.4182 1.5308 2.1806 2.1806 1.0981 1.0981 1.5434 2.1958 2.1958 2.1894
H13 4.8668 5.8834 4.7090 5.0305 4.0062 4.5941 4.2377 2.6270 2.1489 3.0749 2.5110 1.0981 1.7631 2.1825 3.1009 2.5463 2.5260
H14 4.8668 5.8834 5.0305 4.7090 4.0062 4.2377 4.5941 2.6270 2.1489 2.5110 3.0749 1.0981 1.7631 2.1825 2.5463 3.1009 2.5260
C15 6.2167 7.1243 6.3558 6.3558 4.9935 5.1642 5.1642 3.8084 2.5518 2.8074 2.8074 1.5434 2.1825 2.1825 1.0990 1.0990 1.0973
H16 6.4879 7.3277 6.7994 6.5633 5.1864 5.1207 5.4215 4.1508 2.8228 2.6294 3.1761 2.1958 3.1009 2.5463 1.0990 1.7763 1.7734
H17 6.4879 7.3277 6.5633 6.7994 5.1864 5.4215 5.1207 4.1508 2.8228 3.1761 2.6294 2.1958 2.5463 3.1009 1.0990 1.7763 1.7734
H18 7.0086 7.9750 7.0641 7.0641 5.8991 6.1234 6.1234 4.6034 3.5045 3.8119 3.8119 2.1894 2.5260 2.5260 1.0973 1.7734 1.7734
Maximum atom distance is 7.9750Å between atoms H2 and H18.
picture of Propane, 1-ethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O8 107.753 C5 O8 C9 113.982
O8 C9 C12 108.007 C9 C12 C15 112.214
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.882 C1 C5 H7 110.882
H2 C1 H3 108.665 H2 C1 H4 108.665
H2 C1 C5 110.646 H3 C1 H4 108.208
H3 C1 C5 110.297 H4 C1 C5 110.297
H6 C5 H7 107.808 H6 C5 O8 109.758
H7 C5 O8 109.758 O8 C9 H10 109.961
O8 C9 H11 109.961 C9 C12 H13 108.539
C9 C12 H14 108.539 H10 C9 H11 107.784
H10 C9 C12 110.566 H11 C9 C12 110.566
C12 C15 H16 111.288 C12 C15 H17 111.288
C12 C15 H18 110.884 H13 C12 H14 106.795
H13 C12 C15 110.290 H14 C12 C15 110.290
H16 C15 H17 107.828 H16 C15 H18 107.693
H17 C15 H18 107.693

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