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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

wB97X-D/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0054 2.8484 0.0000   2.1415 2.1304 0.0000
H2 1.9550 3.3835 0.0000   2.2173 3.2177 0.0000
H3 0.4401 3.1423 0.8837   2.6495 1.7459 0.8837
H4 0.4401 3.1423 -0.8837   2.6495 1.7459 -0.8837
C5 1.2451 1.3569 0.0000   0.6914 1.7068 0.0000
H6 1.8243 1.0590 -0.8846   0.1737 2.1023 -0.8846
H7 1.8243 1.0590 0.8846   0.1737 2.1023 0.8846
O8 0.0000 0.7027 0.0000   0.6347 0.3015 0.0000
C9 0.1212 -0.6974 0.0000   -0.6820 -0.1898 0.0000
H10 0.6839 -1.0285 -0.8849   -1.2224 0.1765 -0.8849
H11 0.6839 -1.0285 0.8849   -1.2224 0.1765 0.8849
C12 -1.2629 -1.3091 0.0000   -0.6405 -1.7024 0.0000
H13 -1.8020 -0.9461 0.8766   -0.0813 -2.0337 0.8766
H14 -1.8020 -0.9461 -0.8766   -0.0813 -2.0337 -0.8766
C15 -1.2151 -2.8300 0.0000   -2.0348 -2.3119 0.0000
H16 -0.6954 -3.2094 -0.8814   -2.6006 -2.0053 -0.8814
H17 -0.6954 -3.2094 0.8814   -2.6006 -2.0053 0.8814
H18 -2.2191 -3.2525 0.0000   -1.9856 -3.4001 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 1.0899 1.0894 1.0894 1.5107 2.1576 2.1576 2.3696 3.6545 3.9896 3.9896 4.7360 4.8009 4.8009 6.0972 6.3536 6.3536 6.9007
H2 1.0899 1.7703 1.7703 2.1474 2.4906 2.4906 3.3180 4.4740 4.6759 4.6759 5.6899 5.7991 5.7991 6.9755 7.1602 7.1602 7.8396
H3 1.0894 1.7703 1.7674 2.1486 3.0632 2.5012 2.6318 3.9530 4.5368 4.1779 4.8473 4.6629 4.9841 6.2602 6.6896 6.4525 6.9819
H4 1.0894 1.7703 1.7674 2.1486 2.5012 3.0632 2.6318 3.9530 4.1779 4.5368 4.8473 4.9841 4.6629 6.2602 6.4525 6.6896 6.9819
C5 1.5107 2.1474 2.1486 2.1486 1.0985 1.0985 1.4065 2.3416 2.6053 2.6053 3.6602 3.9188 3.9188 4.8562 5.0392 5.0392 5.7660
H6 2.1576 2.4906 3.0632 2.5012 1.0985 1.7692 2.0586 2.6016 2.3787 2.9647 3.9901 4.5025 4.1438 5.0145 4.9567 5.2619 5.9767
H7 2.1576 2.4906 2.5012 3.0632 1.0985 1.7692 2.0586 2.6016 2.9647 2.3787 3.9901 4.1438 4.5025 5.0145 5.2619 4.9567 5.9767
O8 2.3696 3.3180 2.6318 2.6318 1.4065 2.0586 2.0586 1.4053 2.0610 2.0610 2.3753 2.5950 2.5950 3.7359 4.0700 4.0700 4.5352
C9 3.6545 4.4740 3.9530 3.9530 2.3416 2.6016 2.6016 1.4053 1.0997 1.0997 1.5132 2.1281 2.1281 2.5167 2.7846 2.7846 3.4649
H10 3.9896 4.6759 4.5368 4.1779 2.6053 2.3787 2.9647 2.0610 1.0997 1.7699 2.1568 3.0479 2.4873 2.7632 2.5805 3.1272 3.7626
H11 3.9896 4.6759 4.1779 4.5368 2.6053 2.9647 2.3787 2.0610 1.0997 1.7699 2.1568 2.4873 3.0479 2.7632 3.1272 2.5805 3.7626
C12 4.7360 5.6899 4.8473 4.8473 3.6602 3.9901 3.9901 2.3753 1.5132 2.1568 2.1568 1.0912 1.0912 1.5217 2.1704 2.1704 2.1659
H13 4.8009 5.7991 4.6629 4.9841 3.9188 4.5025 4.1438 2.5950 2.1281 3.0479 2.4873 1.0912 1.7531 2.1592 3.0721 2.5194 2.5024
H14 4.8009 5.7991 4.9841 4.6629 3.9188 4.1438 4.5025 2.5950 2.1281 2.4873 3.0479 1.0912 1.7531 2.1592 2.5194 3.0721 2.5024
C15 6.0972 6.9755 6.2602 6.2602 4.8562 5.0145 5.0145 3.7359 2.5167 2.7632 2.7632 1.5217 2.1592 2.1592 1.0913 1.0913 1.0892
H16 6.3536 7.1602 6.6896 6.4525 5.0392 4.9567 5.2619 4.0700 2.7846 2.5805 3.1272 2.1704 3.0721 2.5194 1.0913 1.7628 1.7608
H17 6.3536 7.1602 6.4525 6.6896 5.0392 5.2619 4.9567 4.0700 2.7846 3.1272 2.5805 2.1704 2.5194 3.0721 1.0913 1.7628 1.7608
H18 6.9007 7.8396 6.9819 6.9819 5.7660 5.9767 5.9767 4.5352 3.4649 3.7626 3.7626 2.1659 2.5024 2.5024 1.0892 1.7608 1.7608
Maximum atom distance is 7.8396Å 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 108.591 C5 O8 C9 112.771
O8 C9 C12 108.893 C9 C12 C15 112.042
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.570 C1 C5 H7 110.570
H2 C1 H3 108.640 H2 C1 H4 108.640
H2 C1 C5 110.273 H3 C1 H4 108.420
H3 C1 C5 110.406 H4 C1 C5 110.406
H6 C5 H7 107.268 H6 C5 O8 109.919
H7 C5 O8 109.919 O8 C9 H10 110.122
O8 C9 H11 110.122 C9 C12 H13 108.509
C9 C12 H14 108.509 H10 C9 H11 107.165
H10 C9 C12 110.265 H11 C9 C12 110.265
C12 C15 H16 111.250 C12 C15 H17 111.250
C12 C15 H18 111.023 H13 C12 H14 106.890
H13 C12 C15 110.363 H14 C12 C15 110.363
H16 C15 H17 107.735 H16 C15 H18 107.707
H17 C15 H18 107.707

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