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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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0317 2.8427 0.0000   2.1182 2.1583 0.0000
H2 1.9790 3.3804 0.0000   2.1940 3.2450 0.0000
H3 0.4655 3.1311 0.8828   2.6229 1.7723 0.8828
H4 0.4655 3.1311 -0.8828   2.6229 1.7723 -0.8828
C5 1.2682 1.3492 0.0000   0.6690 1.7265 0.0000
H6 1.8443 1.0455 -0.8838   0.1464 2.1150 -0.8838
H7 1.8443 1.0455 0.8838   0.1464 2.1150 0.8838
O8 0.0000 0.7092 0.0000   0.6396 0.3063 0.0000
C9 0.1191 -0.7049 0.0000   -0.6872 -0.1971 0.0000
H10 0.6788 -1.0410 -0.8844   -1.2321 0.1626 -0.8844
H11 0.6788 -1.0410 0.8844   -1.2321 0.1626 0.8844
C12 -1.2740 -1.2998 0.0000   -0.6221 -1.7105 0.0000
H13 -1.8059 -0.9278 0.8766   -0.0568 -2.0295 0.8766
H14 -1.8059 -0.9278 -0.8766   -0.0568 -2.0295 -0.8766
C15 -1.2484 -2.8241 0.0000   -2.0079 -2.3457 0.0000
H16 -0.7334 -3.2072 -0.8811   -2.5758 -2.0468 -0.8811
H17 -0.7334 -3.2072 0.8811   -2.5758 -2.0468 0.8811
H18 -2.2574 -3.2329 0.0000   -1.9408 -3.4323 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 1.0893 1.0877 1.0877 1.5122 2.1613 2.1613 2.3699 3.6631 3.9987 3.9987 4.7410 4.7997 4.7997 6.1083 6.3635 6.3635 6.9087
H2 1.0893 1.7698 1.7698 2.1521 2.5002 2.5002 3.3245 4.4888 4.6927 4.6927 5.6998 5.8013 5.8013 6.9937 7.1785 7.1785 7.8539
H3 1.0877 1.7698 1.7657 2.1446 3.0613 2.5002 2.6195 3.9515 4.5360 4.1776 4.8414 4.6512 4.9729 6.2595 6.6875 6.4507 6.9781
H4 1.0877 1.7698 1.7657 2.1446 2.5002 3.0613 2.6195 3.9515 4.1776 4.5360 4.8414 4.9729 4.6512 6.2595 6.4507 6.6875 6.9781
C5 1.5122 2.1521 2.1446 2.1446 1.0978 1.0978 1.4205 2.3537 2.6158 2.6158 3.6715 3.9247 3.9247 4.8733 5.0540 5.0540 5.7814
H6 2.1613 2.5002 3.0613 2.5002 1.0978 1.7675 2.0726 2.6118 2.3900 2.9729 4.0007 4.5074 4.1495 5.0319 4.9730 5.2769 5.9925
H7 2.1613 2.5002 2.5002 3.0613 1.0978 1.7675 2.0726 2.6118 2.9729 2.3900 4.0007 4.1495 4.5074 5.0319 5.2769 4.9730 5.9925
O8 2.3699 3.3245 2.6195 2.6195 1.4205 2.0726 2.0726 1.4191 2.0751 2.0751 2.3789 2.5903 2.5903 3.7473 4.0807 4.0807 4.5426
C9 3.6631 4.4888 3.9515 3.9515 2.3537 2.6118 2.6118 1.4191 1.0992 1.0992 1.5148 2.1269 2.1269 2.5221 2.7865 2.7865 3.4696
H10 3.9987 4.6927 4.5360 4.1776 2.6158 2.3900 2.9729 2.0751 1.0992 1.7687 2.1593 3.0475 2.4873 2.7705 2.5859 3.1311 3.7693
H11 3.9987 4.6927 4.1776 4.5360 2.6158 2.9729 2.3900 2.0751 1.0992 1.7687 2.1593 2.4873 3.0475 2.7705 3.1311 2.5859 3.7693
C12 4.7410 5.6998 4.8414 4.8414 3.6715 4.0007 4.0007 2.3789 1.5148 2.1593 2.1593 1.0908 1.0908 1.5245 2.1695 2.1695 2.1688
H13 4.7997 5.8013 4.6512 4.9729 3.9247 4.5074 4.1495 2.5903 2.1269 3.0475 2.4873 1.0908 1.7532 2.1622 3.0717 2.5191 2.5071
H14 4.7997 5.8013 4.9729 4.6512 3.9247 4.1495 4.5074 2.5903 2.1269 2.4873 3.0475 1.0908 1.7532 2.1622 2.5191 3.0717 2.5071
C15 6.1083 6.9937 6.2595 6.2595 4.8733 5.0319 5.0319 3.7473 2.5221 2.7705 2.7705 1.5245 2.1622 2.1622 1.0901 1.0901 1.0886
H16 6.3635 7.1785 6.6875 6.4507 5.0540 4.9730 5.2769 4.0807 2.7865 2.5859 3.1311 2.1695 3.0717 2.5191 1.0901 1.7622 1.7605
H17 6.3635 7.1785 6.4507 6.6875 5.0540 5.2769 4.9730 4.0807 2.7865 3.1311 2.5859 2.1695 2.5191 3.0717 1.0901 1.7622 1.7605
H18 6.9087 7.8539 6.9781 6.9781 5.7814 5.9925 5.9925 4.5426 3.4696 3.7693 3.7693 2.1688 2.5071 2.5071 1.0886 1.7605 1.7605
Maximum atom distance is 7.8539Å 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 107.778 C5 O8 C9 111.962
O8 C9 C12 108.309 C9 C12 C15 112.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.809 C1 C5 H7 110.809
H2 C1 H3 108.772 H2 C1 H4 108.772
H2 C1 C5 110.583 H3 C1 H4 108.511
H3 C1 C5 110.078 H4 C1 C5 110.078
H6 C5 H7 107.229 H6 C5 O8 110.116
H7 C5 O8 110.116 O8 C9 H10 110.327
O8 C9 H11 110.327 C9 C12 H13 108.331
C9 C12 H14 108.331 H10 C9 H11 107.130
H10 C9 C12 110.377 H11 C9 C12 110.377
C12 C15 H16 111.060 C12 C15 H17 111.060
C12 C15 H18 111.092 H13 C12 H14 106.962
H13 C12 C15 110.442 H14 C12 C15 110.442
H16 C15 H17 107.857 H16 C15 H18 107.810
H17 C15 H18 107.810

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