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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0081 2.8567 0.0000   2.1554 2.1286 0.0000
H2 1.9583 3.3935 0.0000   2.2364 3.2170 0.0000
H3 0.4430 3.1556 0.8839   2.6665 1.7447 0.8839
H4 0.4430 3.1556 -0.8839   2.6665 1.7447 -0.8839
C5 1.2454 1.3648 0.0000   0.7045 1.7080 0.0000
H6 1.8290 1.0672 -0.8843   0.1867 2.1093 -0.8843
H7 1.8290 1.0672 0.8843   0.1867 2.1093 0.8843
O8 0.0000 0.7045 0.0000   0.6375 0.3000 0.0000
C9 0.1189 -0.6987 0.0000   -0.6828 -0.1900 0.0000
H10 0.6846 -1.0316 -0.8846   -1.2249 0.1801 -0.8846
H11 0.6846 -1.0316 0.8846   -1.2249 0.1801 0.8846
C12 -1.2631 -1.3170 0.0000   -0.6537 -1.7037 0.0000
H13 -1.8069 -0.9541 0.8761   -0.0937 -2.0412 0.8761
H14 -1.8069 -0.9541 -0.8761   -0.0937 -2.0412 -0.8761
C15 -1.2164 -2.8386 0.0000   -2.0503 -2.3094 0.0000
H16 -0.6968 -3.2218 -0.8816   -2.6183 -2.0025 -0.8816
H17 -0.6968 -3.2218 0.8816   -2.6183 -2.0025 0.8816
H18 -2.2211 -3.2635 0.0000   -2.0069 -3.3995 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 1.0914 1.0908 1.0908 1.5106 2.1583 2.1583 2.3765 3.6648 4.0007 4.0007 4.7516 4.8180 4.8180 6.1142 6.3743 6.3743 6.9198
H2 1.0914 1.7703 1.7703 2.1503 2.4921 2.4921 3.3265 4.4865 4.6890 4.6890 5.7067 5.8177 5.8177 6.9941 7.1825 7.1825 7.8603
H3 1.0908 1.7703 1.7678 2.1522 3.0674 2.5064 2.6430 3.9676 4.5518 4.1942 4.8679 4.6853 5.0049 6.2821 6.7147 6.4785 7.0060
H4 1.0908 1.7703 1.7678 2.1522 2.5064 3.0674 2.6430 3.9676 4.1942 4.5518 4.8679 5.0049 4.6853 6.2821 6.4785 6.7147 7.0060
C5 1.5106 2.1503 2.1522 2.1522 1.1005 1.1005 1.4096 2.3509 2.6153 2.6153 3.6722 3.9321 3.9321 4.8712 5.0583 5.0583 5.7826
H6 2.1583 2.4921 3.0674 2.5064 1.1005 1.7687 2.0637 2.6124 2.3905 2.9738 4.0034 4.5171 4.1599 5.0310 4.9774 5.2814 5.9950
H7 2.1583 2.4921 2.5064 3.0674 1.1005 1.7687 2.0637 2.6124 2.9738 2.3905 4.0034 4.1599 4.5171 5.0310 5.2814 4.9774 5.9950
O8 2.3765 3.3265 2.6430 2.6430 1.4096 2.0637 2.0637 1.4082 2.0653 2.0653 2.3837 2.6045 2.6045 3.7461 4.0840 4.0840 4.5474
C9 3.6648 4.4865 3.9676 3.9676 2.3509 2.6124 2.6124 1.4082 1.1015 1.1015 1.5141 2.1311 2.1311 2.5223 2.7944 2.7944 3.4719
H10 4.0007 4.6890 4.5518 4.1942 2.6153 2.3905 2.9738 2.0653 1.1015 1.7692 2.1581 3.0518 2.4927 2.7679 2.5894 3.1344 3.7692
H11 4.0007 4.6890 4.1942 4.5518 2.6153 2.9738 2.3905 2.0653 1.1015 1.7692 2.1581 2.4927 3.0518 2.7679 3.1344 2.5894 3.7692
C12 4.7516 5.7067 4.8679 4.8679 3.6722 4.0034 4.0034 2.3837 1.5141 2.1581 2.1581 1.0931 1.0931 1.5223 2.1740 2.1740 2.1695
H13 4.8180 5.8177 4.6853 5.0049 3.9321 4.5171 4.1599 2.6045 2.1311 3.0518 2.4927 1.0931 1.7522 2.1604 3.0765 2.5249 2.5045
H14 4.8180 5.8177 5.0049 4.6853 3.9321 4.1599 4.5171 2.6045 2.1311 2.4927 3.0518 1.0931 1.7522 2.1604 2.5249 3.0765 2.5045
C15 6.1142 6.9941 6.2821 6.2821 4.8712 5.0310 5.0310 3.7461 2.5223 2.7679 2.7679 1.5223 2.1604 2.1604 1.0928 1.0928 1.0909
H16 6.3743 7.1825 6.7147 6.4785 5.0583 4.9774 5.2814 4.0840 2.7944 2.5894 3.1344 2.1740 3.0765 2.5249 1.0928 1.7632 1.7614
H17 6.3743 7.1825 6.4785 6.7147 5.0583 5.2814 4.9774 4.0840 2.7944 3.1344 2.5894 2.1740 2.5249 3.0765 1.0928 1.7632 1.7614
H18 6.9198 7.8603 7.0060 7.0060 5.7826 5.9950 5.9950 4.5474 3.4719 3.7692 3.7692 2.1695 2.5045 2.5045 1.0909 1.7614 1.7614
Maximum atom distance is 7.8603Å 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 108.891 C5 O8 C9 113.087
O8 C9 C12 109.262 C9 C12 C15 112.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.509 C1 C5 H7 110.509
H2 C1 H3 108.433 H2 C1 H4 108.433
H2 C1 C5 110.423 H3 C1 H4 108.251
H3 C1 C5 110.612 H4 C1 C5 110.612
H6 C5 H7 106.944 H6 C5 O8 109.988
H7 C5 O8 109.988 O8 C9 H10 110.153
O8 C9 H11 110.153 C9 C12 H13 108.570
C9 C12 H14 108.570 H10 C9 H11 106.850
H10 C9 C12 110.200 H11 C9 C12 110.200
C12 C15 H16 111.418 C12 C15 H17 111.418
C12 C15 H18 111.167 H13 C12 H14 106.538
H13 C12 C15 110.313 H14 C12 C15 110.313
H16 C15 H17 107.564 H16 C15 H18 107.537
H17 C15 H18 107.537

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