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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 1.0146 2.8427 0.0000   1.7225 2.4786 0.0000
H2 1.9639 3.3858 0.0000   1.6122 3.5667 0.0000
H3 0.4448 3.1300 0.8862   2.2875 2.1822 0.8862
H4 0.4448 3.1300 -0.8862   2.2875 2.1822 -0.8862
C5 1.2622 1.3506 0.0000   0.3646 1.8123 0.0000
H6 1.8437 1.0521 -0.8873   -0.2163 2.1117 -0.8873
H7 1.8437 1.0521 0.8873   -0.2163 2.1117 0.8873
O8 0.0000 0.7057 0.0000   0.5741 0.4104 0.0000
C9 0.1262 -0.7053 0.0000   -0.6472 -0.3075 0.0000
H10 0.6873 -1.0429 -0.8880   -1.2481 -0.0474 -0.8880
H11 0.6873 -1.0429 0.8880   -1.2481 -0.0474 0.8880
C12 -1.2672 -1.2991 0.0000   -0.3199 -1.7864 0.0000
H13 -1.8013 -0.9261 0.8798   0.2942 -2.0040 0.8798
H14 -1.8013 -0.9261 -0.8798   0.2942 -2.0040 -0.8798
C15 -1.2386 -2.8235 0.0000   -1.5766 -2.6497 0.0000
H16 -0.7221 -3.2087 -0.8846   -2.1903 -2.4535 -0.8846
H17 -0.7221 -3.2087 0.8846   -2.1903 -2.4535 0.8846
H18 -2.2522 -3.2325 0.0000   -1.3198 -3.7121 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 1.0937 1.0921 1.0921 1.5125 2.1635 2.1635 2.3657 3.6576 3.9992 3.9992 4.7288 4.7862 4.7862 6.0978 6.3575 6.3575 6.8978
H2 1.0937 1.7772 1.7772 2.1528 2.4996 2.4996 3.3227 4.4849 4.6938 4.6938 5.6911 5.7917 5.7917 6.9866 7.1753 7.1753 7.8471
H3 1.0921 1.7772 1.7725 2.1494 3.0691 2.5048 2.6193 3.9492 4.5409 4.1799 4.8305 4.6365 4.9615 6.2501 6.6840 6.4452 6.9671
H4 1.0921 1.7772 1.7725 2.1494 2.5048 3.0691 2.6193 3.9492 4.1799 4.5409 4.8305 4.9615 4.6365 6.2501 6.4452 6.6840 6.9671
C5 1.5125 2.1528 2.1494 2.1494 1.1020 1.1020 1.4174 2.3489 2.6168 2.6168 3.6632 3.9170 3.9170 4.8659 5.0504 5.0504 5.7754
H6 2.1635 2.4996 3.0691 2.5048 1.1020 1.7746 2.0752 2.6126 2.3930 2.9796 3.9991 4.5080 4.1473 5.0308 4.9737 5.2799 5.9935
H7 2.1635 2.4996 2.5048 3.0691 1.1020 1.7746 2.0752 2.6126 2.9796 2.3930 3.9991 4.1473 4.5080 5.0308 5.2799 4.9737 5.9935
O8 2.3657 3.3227 2.6193 2.6193 1.4174 2.0752 2.0752 1.4166 2.0781 2.0781 2.3717 2.5849 2.5849 3.7402 4.0775 4.0775 4.5367
C9 3.6576 4.4849 3.9492 3.9492 2.3489 2.6126 2.6126 1.4166 1.1034 1.1034 1.5146 2.1303 2.1303 2.5198 2.7873 2.7873 3.4704
H10 3.9992 4.6938 4.5409 4.1799 2.6168 2.3930 2.9796 2.0781 1.1034 1.7761 2.1620 3.0549 2.4914 2.7692 2.5840 3.1336 3.7715
H11 3.9992 4.6938 4.1799 4.5409 2.6168 2.9796 2.3930 2.0781 1.1034 1.7761 2.1620 2.4914 3.0549 2.7692 3.1336 2.5840 3.7715
C12 4.7288 5.6911 4.8305 4.8305 3.6632 3.9991 3.9991 2.3717 1.5146 2.1620 2.1620 1.0948 1.0948 1.5247 2.1739 2.1739 2.1698
H13 4.7862 5.7917 4.6365 4.9615 3.9170 4.5080 4.1473 2.5849 2.1303 3.0549 2.4914 1.0948 1.7597 2.1659 3.0802 2.5248 2.5093
H14 4.7862 5.7917 4.9615 4.6365 3.9170 4.1473 4.5080 2.5849 2.1303 2.4914 3.0549 1.0948 1.7597 2.1659 2.5248 3.0802 2.5093
C15 6.0978 6.9866 6.2501 6.2501 4.8659 5.0308 5.0308 3.7402 2.5198 2.7692 2.7692 1.5247 2.1659 2.1659 1.0943 1.0943 1.0930
H16 6.3575 7.1753 6.6840 6.4452 5.0504 4.9737 5.2799 4.0775 2.7873 2.5840 3.1336 2.1739 3.0802 2.5248 1.0943 1.7692 1.7676
H17 6.3575 7.1753 6.4452 6.6840 5.0504 5.2799 4.9737 4.0775 2.7873 3.1336 2.5840 2.1739 2.5248 3.0802 1.0943 1.7692 1.7676
H18 6.8978 7.8471 6.9671 6.9671 5.7754 5.9935 5.9935 4.5367 3.4704 3.7715 3.7715 2.1698 2.5093 2.5093 1.0930 1.7676 1.7676
Maximum atom distance is 7.8471Å 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 107.643 C5 O8 C9 111.953
O8 C9 C12 107.969 C9 C12 C15 112.007
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.704 C1 C5 H7 110.704
H2 C1 H3 108.798 H2 C1 H4 108.798
H2 C1 C5 110.354 H3 C1 H4 108.491
H3 C1 C5 110.177 H4 C1 C5 110.177
H6 C5 H7 107.248 H6 C5 O8 110.282
H7 C5 O8 110.282 O8 C9 H10 110.489
O8 C9 H11 110.489 C9 C12 H13 108.378
C9 C12 H14 108.378 H10 C9 H11 107.191
H10 C9 C12 110.360 H11 C9 C12 110.360
C12 C15 H16 111.144 C12 C15 H17 111.144
C12 C15 H18 110.897 H13 C12 H14 106.962
H13 C12 C15 110.475 H14 C12 C15 110.475
H16 C15 H17 107.865 H16 C15 H18 107.820
H17 C15 H18 107.820

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