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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0564 2.8632 0.0000   2.1199 2.1954 0.0000
H2 2.0220 3.3821 0.0000   2.1678 3.2906 0.0000
H3 0.4957 3.1732 0.8882   2.6427 1.8250 0.8882
H4 0.4957 3.1732 -0.8882   2.6427 1.8250 -0.8882
C5 1.2707 1.3598 0.0000   0.6727 1.7353 0.0000
H6 1.8496 1.0508 -0.8896   0.1429 2.1225 -0.8896
H7 1.8496 1.0508 0.8896   0.1429 2.1225 0.8896
O8 0.0000 0.7139 0.0000   0.6430 0.3101 0.0000
C9 0.1060 -0.7062 0.0000   -0.6821 -0.2113 0.0000
H10 0.6689 -1.0452 -0.8899   -1.2320 0.1484 -0.8899
H11 0.6689 -1.0452 0.8899   -1.2320 0.1484 0.8899
C12 -1.2896 -1.3125 0.0000   -0.6219 -1.7317 0.0000
H13 -1.8311 -0.9459 0.8811   -0.0565 -2.0602 0.8811
H14 -1.8311 -0.9459 -0.8811   -0.0565 -2.0602 -0.8811
C15 -1.2528 -2.8437 0.0000   -2.0170 -2.3639 0.0000
H16 -0.7334 -3.2305 -0.8857   -2.5911 -2.0641 -0.8857
H17 -0.7334 -3.2305 0.8857   -2.5911 -2.0641 0.8857
H18 -2.2655 -3.2613 0.0000   -1.9532 -3.4574 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 1.0963 1.0951 1.0951 1.5187 2.1692 2.1692 2.3949 3.6937 4.0272 4.0272 4.7896 4.8604 4.8604 6.1564 6.4126 6.4126 6.9674
H2 1.0963 1.7783 1.7783 2.1574 2.5012 2.5012 3.3479 4.5150 4.7143 4.7143 5.7451 5.8613 5.8613 7.0346 7.2183 7.2183 7.9069
H3 1.0951 1.7783 1.7764 2.1629 3.0818 2.5174 2.6613 3.9987 4.5811 4.2219 4.9089 4.7308 5.0508 6.3284 6.7575 6.5206 7.0580
H4 1.0951 1.7783 1.7764 2.1629 2.5174 3.0818 2.6613 3.9987 4.2219 4.5811 4.9089 5.0508 4.7308 6.3284 6.5206 6.7575 7.0580
C5 1.5187 2.1574 2.1629 2.1629 1.1054 1.1054 1.4254 2.3716 2.6340 2.6340 3.7008 3.9640 3.9640 4.9028 5.0864 5.0864 5.8189
H6 2.1692 2.5012 3.0818 2.5174 1.1054 1.7792 2.0799 2.6303 2.4057 2.9924 4.0288 4.5464 4.1874 5.0581 5.0002 5.3060 6.0266
H7 2.1692 2.5012 2.5174 3.0818 1.1054 1.7792 2.0799 2.6303 2.9924 2.4057 4.0288 4.1874 4.5464 5.0581 5.3060 5.0002 6.0266
O8 2.3949 3.3479 2.6613 2.6613 1.4254 2.0799 2.0799 1.4240 2.0818 2.0818 2.4020 2.6238 2.6238 3.7718 4.1086 4.1086 4.5755
C9 3.6937 4.5150 3.9987 3.9987 2.3716 2.6303 2.6303 1.4240 1.1062 1.1062 1.5216 2.1416 2.1416 2.5329 2.8039 2.8039 3.4861
H10 4.0272 4.7143 4.5811 4.2219 2.6340 2.4057 2.9924 2.0818 1.1062 1.7799 2.1677 3.0653 2.5020 2.7784 2.5965 3.1456 3.7833
H11 4.0272 4.7143 4.2219 4.5811 2.6340 2.9924 2.4057 2.0818 1.1062 1.7799 2.1677 2.5020 3.0653 2.7784 3.1456 2.5965 3.7833
C12 4.7896 5.7451 4.9089 4.9089 3.7008 4.0288 4.0288 2.4020 1.5216 2.1677 2.1677 1.0972 1.0972 1.5316 2.1846 2.1846 2.1795
H13 4.8604 5.8613 4.7308 5.0508 3.9640 4.5464 4.1874 2.6238 2.1416 3.0653 2.5020 1.0972 1.7621 2.1708 3.0896 2.5346 2.5151
H14 4.8604 5.8613 5.0508 4.7308 3.9640 4.1874 4.5464 2.6238 2.1416 2.5020 3.0653 1.0972 1.7621 2.1708 2.5346 3.0896 2.5151
C15 6.1564 7.0346 6.3284 6.3284 4.9028 5.0581 5.0581 3.7718 2.5329 2.7784 2.7784 1.5316 2.1708 2.1708 1.0972 1.0972 1.0954
H16 6.4126 7.2183 6.7575 6.5206 5.0864 5.0002 5.3060 4.1086 2.8039 2.5965 3.1456 2.1846 3.0896 2.5346 1.0972 1.7715 1.7700
H17 6.4126 7.2183 6.5206 6.7575 5.0864 5.3060 5.0002 4.1086 2.8039 3.1456 2.5965 2.1846 2.5346 3.0896 1.0972 1.7715 1.7700
H18 6.9674 7.9069 7.0580 7.0580 5.8189 6.0266 6.0266 4.5755 3.4861 3.7833 3.7833 2.1795 2.5151 2.5151 1.0954 1.7700 1.7700
Maximum atom distance is 7.9069Å 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 108.829 C5 O8 C9 112.672
O8 C9 C12 109.214 C9 C12 C15 112.110
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.522 C1 C5 H7 110.522
H2 C1 H3 108.484 H2 C1 H4 108.484
H2 C1 C5 110.139 H3 C1 H4 108.392
H3 C1 C5 110.637 H4 C1 C5 110.637
H6 C5 H7 107.177 H6 C5 O8 109.891
H7 C5 O8 109.891 O8 C9 H10 110.093
O8 C9 H11 110.093 C9 C12 H13 108.634
C9 C12 H14 108.634 H10 C9 H11 107.118
H10 C9 C12 110.152 H11 C9 C12 110.152
C12 C15 H16 111.331 C12 C15 H17 111.331
C12 C15 H18 111.035 H13 C12 H14 106.831
H13 C12 C15 110.234 H14 C12 C15 110.234
H16 C15 H17 107.656 H16 C15 H18 107.653
H17 C15 H18 107.653

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