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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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9964 2.8599 0.0000   2.1250 2.1578 0.0000
H2 1.9420 3.4030 0.0000   2.1942 3.2461 0.0000
H3 0.4285 3.1446 0.8845   2.6314 1.7742 0.8845
H4 0.4285 3.1446 -0.8845   2.6314 1.7742 -0.8845
C5 1.2506 1.3681 0.0000   0.6745 1.7265 0.0000
H6 1.8326 1.0777 -0.8860   0.1567 2.1202 -0.8860
H7 1.8326 1.0777 0.8860   0.1567 2.1202 0.8860
O8 0.0000 0.7045 0.0000   0.6320 0.3114 0.0000
C9 0.1246 -0.7052 0.0000   -0.6876 -0.1999 0.0000
H10 0.6838 -1.0398 -0.8867   -1.2350 0.1538 -0.8867
H11 0.6838 -1.0398 0.8867   -1.2350 0.1538 0.8867
C12 -1.2622 -1.3161 0.0000   -0.6227 -1.7139 0.0000
H13 -1.7986 -0.9531 0.8788   -0.0600 -2.0347 0.8788
H14 -1.7986 -0.9531 -0.8788   -0.0600 -2.0347 -0.8788
C15 -1.2138 -2.8406 0.0000   -2.0116 -2.3443 0.0000
H16 -0.6942 -3.2173 -0.8824   -2.5791 -2.0447 -0.8824
H17 -0.6942 -3.2173 0.8824   -2.5791 -2.0447 0.8824
H18 -2.2194 -3.2605 0.0000   -1.9438 -3.4319 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 1.0904 1.0890 1.0890 1.5133 2.1588 2.1588 2.3746 3.6701 4.0115 4.0115 4.7477 4.8087 4.8087 6.1140 6.3694 6.3694 6.9138
H2 1.0904 1.7719 1.7719 2.1491 2.4908 2.4908 3.3246 4.4922 4.7019 4.7019 5.7041 5.8086 5.8086 6.9958 7.1803 7.1803 7.8561
H3 1.0890 1.7719 1.7691 2.1480 3.0624 2.4987 2.6306 3.9618 4.5510 4.1922 4.8517 4.6638 4.9861 6.2691 6.6975 6.4602 6.9870
H4 1.0890 1.7719 1.7691 2.1480 2.4987 3.0624 2.6306 3.9618 4.1922 4.5510 4.8517 4.9861 4.6638 6.2691 6.4602 6.6975 6.9870
C5 1.5133 2.1491 2.1480 2.1480 1.0991 1.0991 1.4157 2.3593 2.6279 2.6279 3.6768 3.9317 3.9317 4.8771 5.0584 5.0584 5.7848
H6 2.1588 2.4908 3.0624 2.4987 1.0991 1.7720 2.0694 2.6231 2.4090 2.9910 4.0116 4.5193 4.1605 5.0416 4.9831 5.2876 6.0019
H7 2.1588 2.4908 2.4987 3.0624 1.0991 1.7720 2.0694 2.6231 2.9910 2.4090 4.0116 4.1605 4.5193 5.0416 5.2876 4.9831 6.0019
O8 2.3746 3.3246 2.6306 2.6306 1.4157 2.0694 2.0694 1.4152 2.0728 2.0728 2.3824 2.5991 2.5991 3.7471 4.0794 4.0794 4.5439
C9 3.6701 4.4922 3.9618 3.9618 2.3593 2.6231 2.6231 1.4152 1.1004 1.1004 1.5154 2.1290 2.1290 2.5202 2.7856 2.7856 3.4675
H10 4.0115 4.7019 4.5510 4.1922 2.6279 2.4090 2.9910 2.0728 1.1004 1.7734 2.1563 3.0475 2.4840 2.7622 2.5769 3.1258 3.7611
H11 4.0115 4.7019 4.1922 4.5510 2.6279 2.9910 2.4090 2.0728 1.1004 1.7734 2.1563 2.4840 3.0475 2.7622 3.1258 2.5769 3.7611
C12 4.7477 5.7041 4.8517 4.8517 3.6768 4.0116 4.0116 2.3824 1.5154 2.1563 2.1563 1.0917 1.0917 1.5252 2.1716 2.1716 2.1672
H13 4.8087 5.8086 4.6638 4.9861 3.9317 4.5193 4.1605 2.5991 2.1290 3.0475 2.4840 1.0917 1.7577 2.1626 3.0738 2.5191 2.5046
H14 4.8087 5.8086 4.9861 4.6638 3.9317 4.1605 4.5193 2.5991 2.1290 2.4840 3.0475 1.0917 1.7577 2.1626 2.5191 3.0738 2.5046
C15 6.1140 6.9958 6.2691 6.2691 4.8771 5.0416 5.0416 3.7471 2.5202 2.7622 2.7622 1.5252 2.1626 2.1626 1.0911 1.0911 1.0897
H16 6.3694 7.1803 6.6975 6.4602 5.0584 4.9831 5.2876 4.0794 2.7856 2.5769 3.1258 2.1716 3.0738 2.5191 1.0911 1.7649 1.7626
H17 6.3694 7.1803 6.4602 6.6975 5.0584 5.2876 4.9831 4.0794 2.7856 3.1258 2.5769 2.1716 2.5191 3.0738 1.0911 1.7649 1.7626
H18 6.9138 7.8561 6.9870 6.9870 5.7848 6.0019 6.0019 4.5439 3.4675 3.7611 3.7611 2.1672 2.5046 2.5046 1.0897 1.7626 1.7626
Maximum atom distance is 7.8561Å 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 108.284 C5 O8 C9 112.902
O8 C9 C12 108.723 C9 C12 C15 111.956
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.453 C1 C5 H7 110.453
H2 C1 H3 108.785 H2 C1 H4 108.785
H2 C1 C5 110.202 H3 C1 H4 108.628
H3 C1 C5 110.199 H4 C1 C5 110.199
H6 C5 H7 107.433 H6 C5 O8 110.112
H7 C5 O8 110.112 O8 C9 H10 110.343
O8 C9 H11 110.343 C9 C12 H13 108.398
C9 C12 H14 108.398 H10 C9 H11 107.373
H10 C9 C12 110.028 H11 C9 C12 110.028
C12 C15 H16 111.112 C12 C15 H17 111.112
C12 C15 H18 110.846 H13 C12 H14 107.224
H13 C12 C15 110.358 H14 C12 C15 110.358
H16 C15 H17 107.945 H16 C15 H18 107.841
H17 C15 H18 107.841

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