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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

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9861 2.9016 0.0000   2.1751 2.1588 0.0000
H2 1.9074 3.4928 0.0000   2.3023 3.2461 0.0000
H3 0.3981 3.1470 0.8878   2.6536 1.7380 0.8878
H4 0.3981 3.1470 -0.8878   2.6536 1.7380 -0.8878
C5 1.3022 1.3994 0.0000   0.6865 1.7841 0.0000
H6 1.8865 1.1212 -0.8898   0.1802 2.1871 -0.8898
H7 1.8865 1.1212 0.8898   0.1802 2.1871 0.8898
O8 0.0000 0.7147 0.0000   0.6423 0.3135 0.0000
C9 0.1499 -0.7468 0.0000   -0.7369 -0.1928 0.0000
H10 0.7029 -1.0849 -0.8908   -1.2833 0.1559 -0.8908
H11 0.7029 -1.0849 0.8908   -1.2833 0.1559 0.8908
C12 -1.2712 -1.3276 0.0000   -0.6356 -1.7247 0.0000
H13 -1.7931 -0.9479 0.8843   -0.0654 -2.0272 0.8843
H14 -1.7931 -0.9479 -0.8843   -0.0654 -2.0272 -0.8843
C15 -1.2569 -2.8760 0.0000   -2.0333 -2.3910 0.0000
H16 -0.7400 -3.2556 -0.8886   -2.6012 -2.0930 -0.8886
H17 -0.7400 -3.2556 0.8886   -2.6012 -2.0930 0.8886
H18 -2.2769 -3.2735 0.0000   -1.9432 -3.4820 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 1.0948 1.0928 1.0928 1.5351 2.1845 2.1845 2.3988 3.7429 4.0946 4.0946 4.7939 4.8295 4.8295 6.1977 6.4560 6.4560 6.9841
H2 1.0948 1.7849 1.7849 2.1791 2.5331 2.5331 3.3699 4.5895 4.8166 4.8166 5.7741 5.8478 5.8478 7.1116 7.3034 7.3034 7.9556
H3 1.0928 1.7849 1.7756 2.1587 3.0789 2.5138 2.6197 4.0015 4.6006 4.2429 4.8577 4.6444 4.9709 6.3091 6.7413 6.5030 7.0119
H4 1.0928 1.7849 1.7756 2.1587 2.5138 3.0789 2.6197 4.0015 4.2429 4.6006 4.8577 4.9709 4.6444 6.3091 6.5030 6.7413 7.0119
C5 1.5351 2.1791 2.1587 2.1587 1.1003 1.1003 1.4712 2.4360 2.7064 2.7064 3.7496 3.9841 3.9841 4.9828 5.1604 5.1604 5.8861
H6 2.1845 2.5331 3.0789 2.5138 1.1003 1.7797 2.1250 2.7013 2.5035 3.0722 4.0938 4.5791 4.2215 5.1624 5.1044 5.4054 6.1187
H7 2.1845 2.5331 2.5138 3.0789 1.1003 1.7797 2.1250 2.7013 3.0722 2.5035 4.0938 4.2215 4.5791 5.1624 5.4054 5.1044 6.1187
O8 2.3988 3.3699 2.6197 2.6197 1.4712 2.1250 2.1250 1.4692 2.1275 2.1275 2.4057 2.6003 2.6003 3.8044 4.1353 4.1353 4.5924
C9 3.7429 4.5895 4.0015 4.0015 2.4360 2.7013 2.7013 1.4692 1.1017 1.1017 1.5352 2.1443 2.1443 2.5520 2.8064 2.8064 3.5034
H10 4.0946 4.8166 4.6006 4.2429 2.7064 2.5035 3.0722 2.1275 1.1017 1.7817 2.1793 3.0659 2.4998 2.8005 2.6066 3.1560 3.8030
H11 4.0946 4.8166 4.2429 4.6006 2.7064 3.0722 2.5035 2.1275 1.1017 1.7817 2.1793 2.4998 3.0659 2.8005 3.1560 2.6066 3.8030
C12 4.7939 5.7741 4.8577 4.8577 3.7496 4.0938 4.0938 2.4057 1.5352 2.1793 2.1793 1.0948 1.0948 1.5484 2.1883 2.1883 2.1904
H13 4.8295 5.8478 4.6444 4.9709 3.9841 4.5791 4.2215 2.6003 2.1443 3.0659 2.4998 1.0948 1.7686 2.1879 3.0948 2.5366 2.5346
H14 4.8295 5.8478 4.9709 4.6444 3.9841 4.2215 4.5791 2.6003 2.1443 2.4998 3.0659 1.0948 1.7686 2.1879 2.5366 3.0948 2.5346
C15 6.1977 7.1116 6.3091 6.3091 4.9828 5.1624 5.1624 3.8044 2.5520 2.8005 2.8005 1.5484 2.1879 2.1879 1.0958 1.0958 1.0947
H16 6.4560 7.3034 6.7413 6.5030 5.1604 5.1044 5.4054 4.1353 2.8064 2.6066 3.1560 2.1883 3.0948 2.5366 1.0958 1.7772 1.7754
H17 6.4560 7.3034 6.5030 6.7413 5.1604 5.4054 5.1044 4.1353 2.8064 3.1560 2.6066 2.1883 2.5366 3.0948 1.0958 1.7772 1.7754
H18 6.9841 7.9556 7.0119 7.0119 5.8861 6.1187 6.1187 4.5924 3.5034 3.8030 3.8030 2.1904 2.5346 2.5346 1.0947 1.7754 1.7754
Maximum atom distance is 7.9556Å 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 105.848 C5 O8 C9 111.877
O8 C9 C12 106.374 C9 C12 C15 111.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.905 C1 C5 H7 110.905
H2 C1 H3 109.361 H2 C1 H4 109.361
H2 C1 C5 110.802 H3 C1 H4 108.667
H3 C1 C5 109.308 H4 C1 C5 109.308
H6 C5 H7 107.950 H6 C5 O8 110.630
H7 C5 O8 110.630 O8 C9 H10 110.885
O8 C9 H11 110.885 C9 C12 H13 108.065
C9 C12 H14 108.065 H10 C9 H11 107.926
H10 C9 C12 110.397 H11 C9 C12 110.397
C12 C15 H16 110.534 C12 C15 H17 110.534
C12 C15 H18 110.762 H13 C12 H14 107.746
H13 C12 C15 110.562 H14 C12 C15 110.562
H16 C15 H17 108.363 H16 C15 H18 108.282
H17 C15 H18 108.282

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