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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

HSEh1PBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0153 -2.8466 0.0000   -2.1316 -2.1425 0.0000
H2 -1.9679 -3.3790 0.0000   -2.2018 -3.2314 0.0000
H3 -0.4512 -3.1474 0.8837   -2.6460 -1.7629 0.8837
H4 -0.4512 -3.1474 -0.8837   -2.6460 -1.7629 -0.8837
C5 -1.2450 -1.3562 0.0000   -0.6877 -1.7078 0.0000
H6 -1.8272 -1.0554 -0.8842   -0.1654 -2.1036 -0.8842
H7 -1.8272 -1.0554 0.8842   -0.1654 -2.1036 0.8842
O8 0.0000 -0.7039 0.0000   -0.6353 -0.3032 0.0000
C9 -0.1142 0.6954 0.0000   0.6768 0.1964 0.0000
H10 -0.6792 1.0307 -0.8845   1.2227 -0.1690 -0.8845
H11 -0.6792 1.0307 0.8845   1.2227 -0.1690 0.8845
C12 1.2660 1.3101 0.0000   0.6370 1.7069 0.0000
H13 1.8089 0.9462 0.8762   0.0747 2.0401 0.8762
H14 1.8089 0.9462 -0.8762   0.0747 2.0401 -0.8762
C15 1.2173 2.8284 0.0000   2.0282 2.3169 0.0000
H16 0.6960 3.2098 -0.8813   2.5969 2.0107 -0.8813
H17 0.6960 3.2098 0.8813   2.5969 2.0107 0.8813
H18 2.2204 3.2563 0.0000   1.9823 3.4065 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 1.0912 1.0907 1.0907 1.5079 2.1562 2.1562 2.3710 3.6548 3.9910 3.9910 4.7416 4.8093 4.8093 6.0984 6.3549 6.3549 6.9076
H2 1.0912 1.7705 1.7705 2.1480 2.4901 2.4901 3.3209 4.4762 4.6785 4.6785 5.6961 5.8085 5.8085 6.9769 7.1613 7.1613 7.8466
H3 1.0907 1.7705 1.7674 2.1492 3.0651 2.5039 2.6372 3.9574 4.5425 4.1843 4.8578 4.6760 4.9962 6.2670 6.6966 6.4598 6.9947
H4 1.0907 1.7705 1.7674 2.1492 2.5039 3.0651 2.6372 3.9574 4.1843 4.5425 4.8578 4.9962 4.6760 6.2670 6.4598 6.6966 6.9947
C5 1.5079 2.1480 2.1492 2.1492 1.1006 1.1006 1.4055 2.3426 2.6077 2.6077 3.6626 3.9237 3.9237 4.8553 5.0391 5.0391 5.7693
H6 2.1562 2.4901 3.0651 2.5039 1.1006 1.7684 2.0601 2.6041 2.3811 2.9662 3.9932 4.5085 4.1506 5.0135 4.9557 5.2608 5.9796
H7 2.1562 2.4901 2.5039 3.0651 1.1006 1.7684 2.0601 2.6041 2.9662 2.3811 3.9932 4.1506 4.5085 5.0135 5.2608 4.9557 5.9796
O8 2.3710 3.3209 2.6372 2.6372 1.4055 2.0601 2.0601 1.4039 2.0622 2.0622 2.3789 2.6005 2.6005 3.7362 4.0717 4.0717 4.5402
C9 3.6548 4.4762 3.9574 3.9574 2.3426 2.6041 2.6041 1.4039 1.1018 1.1018 1.5110 2.1282 2.1282 2.5145 2.7849 2.7849 3.4654
H10 3.9910 4.6785 4.5425 4.1843 2.6077 2.3811 2.9662 2.0622 1.1018 1.7690 2.1551 3.0492 2.4895 2.7588 2.5767 3.1238 3.7608
H11 3.9910 4.6785 4.1843 4.5425 2.6077 2.9662 2.3811 2.0622 1.1018 1.7690 2.1551 2.4895 3.0492 2.7588 3.1238 2.5767 3.7608
C12 4.7416 5.6961 4.8578 4.8578 3.6626 3.9932 3.9932 2.3789 1.5110 2.1551 2.1551 1.0931 1.0931 1.5191 2.1704 2.1704 2.1676
H13 4.8093 5.8085 4.6760 4.9962 3.9237 4.5085 4.1506 2.6005 2.1282 3.0492 2.4895 1.0931 1.7523 2.1588 3.0743 2.5224 2.5047
H14 4.8093 5.8085 4.9962 4.6760 3.9237 4.1506 4.5085 2.6005 2.1282 2.4895 3.0492 1.0931 1.7523 2.1588 2.5224 3.0743 2.5047
C15 6.0984 6.9769 6.2670 6.2670 4.8553 5.0135 5.0135 3.7362 2.5145 2.7588 2.7588 1.5191 2.1588 2.1588 1.0927 1.0927 1.0906
H16 6.3549 7.1613 6.6966 6.4598 5.0391 4.9557 5.2608 4.0717 2.7849 2.5767 3.1238 2.1704 3.0743 2.5224 1.0927 1.7627 1.7615
H17 6.3549 7.1613 6.4598 6.6966 5.0391 5.2608 4.9557 4.0717 2.7849 3.1238 2.5767 2.1704 2.5224 3.0743 1.0927 1.7627 1.7615
H18 6.9076 7.8466 6.9947 6.9947 5.7693 5.9796 5.9796 4.5402 3.4654 3.7608 3.7608 2.1676 2.5047 2.5047 1.0906 1.7615 1.7615
Maximum atom distance is 7.8466Å 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 108.893 C5 O8 C9 112.986
O8 C9 C12 109.339 C9 C12 C15 112.166
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.530 C1 C5 H7 110.530
H2 C1 H3 108.477 H2 C1 H4 108.477
H2 C1 C5 110.442 H3 C1 H4 108.232
H3 C1 C5 110.569 H4 C1 C5 110.569
H6 C5 H7 106.913 H6 C5 O8 109.981
H7 C5 O8 109.981 O8 C9 H10 110.185
O8 C9 H11 110.185 C9 C12 H13 108.557
C9 C12 H14 108.557 H10 C9 H11 106.794
H10 C9 C12 110.156 H11 C9 C12 110.156
C12 C15 H16 111.356 C12 C15 H17 111.356
C12 C15 H18 111.260 H13 C12 H14 106.560
H13 C12 C15 110.407 H14 C12 C15 110.407
H16 C15 H17 107.529 H16 C15 H18 107.571
H17 C15 H18 107.571

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