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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=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0197 2.8454 0.0000   2.1932 2.0799 0.0000
H2 1.9669 3.3917 0.0000   2.3115 3.1669 0.0000
H3 0.4495 3.1318 0.8858   2.6852 1.6734 0.8858
H4 0.4495 3.1318 -0.8858   2.6852 1.6734 -0.8858
C5 1.2646 1.3531 0.0000   0.7287 1.7027 0.0000
H6 1.8435 1.0509 -0.8868   0.2189 2.1106 -0.8868
H7 1.8435 1.0509 0.8868   0.2189 2.1106 0.8868
O8 0.0000 0.7075 0.0000   0.6475 0.2851 0.0000
C9 0.1229 -0.7059 0.0000   -0.6956 -0.1719 0.0000
H10 0.6853 -1.0404 -0.8875   -1.2284 0.2079 -0.8875
H11 0.6853 -1.0404 0.8875   -1.2284 0.2079 0.8875
C12 -1.2692 -1.3022 0.0000   -0.6803 -1.6863 0.0000
H13 -1.8036 -0.9290 0.8791   -0.1234 -2.0251 0.8791
H14 -1.8036 -0.9290 -0.8791   -0.1234 -2.0251 -0.8791
C15 -1.2407 -2.8266 0.0000   -2.0869 -2.2746 0.0000
H16 -0.7238 -3.2112 -0.8842   -2.6472 -1.9565 -0.8842
H17 -0.7238 -3.2112 0.8842   -2.6472 -1.9565 0.8842
H18 -2.2527 -3.2390 0.0000   -2.0565 -3.3669 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 1.0934 1.0917 1.0917 1.5123 2.1646 2.1646 2.3686 3.6628 3.9999 3.9999 4.7373 4.7948 4.7948 6.1058 6.3643 6.3643 6.9085
H2 1.0934 1.7762 1.7762 2.1562 2.5062 2.5062 3.3277 4.4933 4.6982 4.6982 5.7013 5.8016 5.8016 6.9968 7.1847 7.1847 7.8594
H3 1.0917 1.7762 1.7715 2.1478 3.0685 2.5047 2.6199 3.9521 4.5396 4.1789 4.8373 4.6440 4.9681 6.2565 6.6890 6.4506 6.9766
H4 1.0917 1.7762 1.7715 2.1478 2.5047 3.0685 2.6199 3.9521 4.1789 4.5396 4.8373 4.9681 4.6440 6.2565 6.4506 6.6890 6.9766
C5 1.5123 2.1562 2.1478 2.1478 1.1013 1.1013 1.4199 2.3543 2.6176 2.6176 3.6702 3.9237 3.9237 4.8730 5.0565 5.0565 5.7843
H6 2.1646 2.5062 3.0685 2.5047 1.1013 1.7736 2.0743 2.6139 2.3906 2.9770 4.0015 4.5100 4.1499 5.0332 4.9755 5.2813 5.9973
H7 2.1646 2.5062 2.5047 3.0685 1.1013 1.7736 2.0743 2.6139 2.9770 2.3906 4.0015 4.1499 4.5100 5.0332 5.2813 4.9755 5.9973
O8 2.3686 3.3277 2.6199 2.6199 1.4199 2.0743 2.0743 1.4187 2.0767 2.0767 2.3769 2.5893 2.5893 3.7456 4.0819 4.0819 4.5441
C9 3.6628 4.4933 3.9521 3.9521 2.3543 2.6139 2.6139 1.4187 1.1026 1.1026 1.5145 2.1294 2.1294 2.5213 2.7884 2.7884 3.4728
H10 3.9999 4.6982 4.5396 4.1789 2.6176 2.3906 2.9770 2.0767 1.1026 1.7749 2.1625 3.0542 2.4915 2.7727 2.5880 3.1363 3.7753
H11 3.9999 4.6982 4.1789 4.5396 2.6176 2.9770 2.3906 2.0767 1.1026 1.7749 2.1625 2.4915 3.0542 2.7727 3.1363 2.5880 3.7753
C12 4.7373 5.7013 4.8373 4.8373 3.6702 4.0015 4.0015 2.3769 1.5145 2.1625 2.1625 1.0944 1.0944 1.5247 2.1734 2.1734 2.1722
H13 4.7948 5.8016 4.6440 4.9681 3.9237 4.5100 4.1499 2.5893 2.1294 3.0542 2.4915 1.0944 1.7583 2.1658 3.0796 2.5248 2.5120
H14 4.7948 5.8016 4.9681 4.6440 3.9237 4.1499 4.5100 2.5893 2.1294 2.4915 3.0542 1.0944 1.7583 2.1658 2.5248 3.0796 2.5120
C15 6.1058 6.9968 6.2565 6.2565 4.8730 5.0332 5.0332 3.7456 2.5213 2.7727 2.7727 1.5247 2.1658 2.1658 1.0940 1.0940 1.0928
H16 6.3643 7.1847 6.6890 6.4506 5.0565 4.9755 5.2813 4.0819 2.7884 2.5880 3.1363 2.1734 3.0796 2.5248 1.0940 1.7684 1.7664
H17 6.3643 7.1847 6.4506 6.6890 5.0565 5.2813 4.9755 4.0819 2.7884 3.1363 2.5880 2.1734 2.5248 3.0796 1.0940 1.7684 1.7664
H18 6.9085 7.8594 6.9766 6.9766 5.7843 5.9973 5.9973 4.5441 3.4728 3.7753 3.7753 2.1722 2.5120 2.5120 1.0928 1.7664 1.7664
Maximum atom distance is 7.8594Å 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 107.723 C5 O8 C9 112.072
O8 C9 C12 108.218 C9 C12 C15 112.118
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.850 C1 C5 H7 110.850
H2 C1 H3 108.748 H2 C1 H4 108.748
H2 C1 C5 110.652 H3 C1 H4 108.461
H3 C1 C5 110.090 H4 C1 C5 110.090
H6 C5 H7 107.269 H6 C5 O8 110.083
H7 C5 O8 110.083 O8 C9 H10 110.271
O8 C9 H11 110.271 C9 C12 H13 108.338
C9 C12 H14 108.338 H10 C9 H11 107.193
H10 C9 C12 110.449 H11 C9 C12 110.449
C12 C15 H16 111.119 C12 C15 H17 111.119
C12 C15 H18 111.099 H13 C12 H14 106.889
H13 C12 C15 110.490 H14 C12 C15 110.490
H16 C15 H17 107.838 H16 C15 H18 107.753
H17 C15 H18 107.753

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