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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/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0068 2.9379 0.0000   1.8300 2.5092 0.0000
H2 1.9486 3.5174 0.0000   1.7649 3.6130 0.0000
H3 0.4230 3.2069 0.8959   2.3850 2.1851 0.8959
H4 0.4230 3.2069 -0.8959   2.3850 2.1851 -0.8959
C5 1.3096 1.4251 0.0000   0.4168 1.8900 0.0000
H6 1.8847 1.1273 -0.9014   -0.1569 2.1905 -0.9014
H7 1.8847 1.1273 0.9014   -0.1569 2.1905 0.9014
O8 0.0000 0.7231 0.0000   0.5925 0.4145 0.0000
C9 0.1353 -0.7547 0.0000   -0.6959 -0.3218 0.0000
H10 0.6997 -1.0758 -0.9022   -1.2826 -0.0435 -0.9022
H11 0.6997 -1.0758 0.9022   -1.2826 -0.0435 0.9022
C12 -1.2895 -1.3512 0.0000   -0.3678 -1.8312 0.0000
H13 -1.8256 -0.9804 0.8925   0.2433 -2.0579 0.8925
H14 -1.8256 -0.9804 -0.8925   0.2433 -2.0579 -0.8925
C15 -1.2563 -2.9133 0.0000   -1.6668 -2.6996 0.0000
H16 -0.7332 -3.2976 -0.8956   -2.2816 -2.4913 -0.8956
H17 -0.7332 -3.2976 0.8956   -2.2816 -2.4913 0.8956
H18 -2.2811 -3.3257 0.0000   -1.4171 -3.7756 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 1.1057 1.1027 1.1027 1.5428 2.2049 2.2049 2.4329 3.7940 4.1253 4.1253 4.8651 4.9166 4.9166 6.2737 6.5355 6.5355 7.0741
H2 1.1057 1.7962 1.7962 2.1877 2.5552 2.5552 3.4066 4.6409 4.8447 4.8447 5.8470 5.9390 5.9390 7.1851 7.3783 7.3783 8.0447
H3 1.1027 1.7962 1.7918 2.1826 3.1131 2.5419 2.6741 4.0717 4.6530 4.2916 4.9508 4.7529 5.0782 6.4093 6.8451 6.6065 7.1266
H4 1.1027 1.7962 1.7918 2.1826 2.5419 3.1131 2.6741 4.0717 4.2916 4.6530 4.9508 5.0782 4.7529 6.4093 6.6065 6.8451 7.1266
C5 1.5428 2.1877 2.1826 2.1826 1.1099 1.1099 1.4859 2.4759 2.7277 2.7277 3.8030 4.0513 4.0513 5.0404 5.2230 5.2230 5.9551
H6 2.2049 2.5552 3.1131 2.5419 1.1099 1.8028 2.1279 2.7230 2.5016 3.0840 4.1269 4.6290 4.2672 5.1967 5.1414 5.4464 6.1640
H7 2.2049 2.5552 2.5419 3.1131 1.1099 1.8028 2.1279 2.7230 3.0840 2.5016 4.1269 4.2672 4.6290 5.1967 5.4464 5.1414 6.1640
O8 2.4329 3.4066 2.6741 2.6741 1.4859 2.1279 2.1279 1.4839 2.1306 2.1306 2.4424 2.6517 2.6517 3.8473 4.1840 4.1840 4.6471
C9 3.7940 4.6409 4.0717 4.0717 2.4759 2.7230 2.7230 1.4839 1.1116 1.1116 1.5446 2.1663 2.1663 2.5683 2.8325 2.8325 3.5283
H10 4.1253 4.8447 4.6530 4.2916 2.7277 2.5016 3.0840 2.1306 1.1116 1.8044 2.2015 3.0995 2.5271 2.8313 2.6438 3.1972 3.8420
H11 4.1253 4.8447 4.2916 4.6530 2.7277 3.0840 2.5016 2.1306 1.1116 1.8044 2.2015 2.5271 3.0995 2.8313 3.1972 2.6438 3.8420
C12 4.8651 5.8470 4.9508 4.9508 3.8030 4.1269 4.1269 2.4424 1.5446 2.2015 2.2015 1.1052 1.1052 1.5625 2.2137 2.2137 2.2095
H13 4.9166 5.9390 4.7529 5.0782 4.0513 4.6290 4.2672 2.6517 2.1663 3.0995 2.5271 1.1052 1.7850 2.2038 3.1241 2.5618 2.5503
H14 4.9166 5.9390 5.0782 4.7529 4.0513 4.2672 4.6290 2.6517 2.1663 2.5271 3.0995 1.1052 1.7850 2.2038 2.5618 3.1241 2.5503
C15 6.2737 7.1851 6.4093 6.4093 5.0404 5.1967 5.1967 3.8473 2.5683 2.8313 2.8313 1.5625 2.2038 2.2038 1.1061 1.1061 1.1046
H16 6.5355 7.3783 6.8451 6.6065 5.2230 5.1414 5.4464 4.1840 2.8325 2.6438 3.1972 2.2137 3.1241 2.5618 1.1061 1.7912 1.7885
H17 6.5355 7.3783 6.6065 6.8451 5.2230 5.4464 5.1414 4.1840 2.8325 3.1972 2.6438 2.2137 2.5618 3.1241 1.1061 1.7912 1.7885
H18 7.0741 8.0447 7.1266 7.1266 5.9551 6.1640 6.1640 4.6471 3.5283 3.8420 3.8420 2.2095 2.5503 2.5503 1.1046 1.7885 1.7885
Maximum atom distance is 8.0447Å 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 106.874 C5 O8 C9 112.962
O8 C9 C12 107.487 C9 C12 C15 111.502
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.393 C1 C5 H7 111.393
H2 C1 H3 108.852 H2 C1 H4 108.852
H2 C1 C5 110.287 H3 C1 H4 108.682
H3 C1 C5 110.065 H4 C1 C5 110.065
H6 C5 H7 108.609 H6 C5 O8 109.264
H7 C5 O8 109.264 O8 C9 H10 109.510
O8 C9 H11 109.510 C9 C12 H13 108.538
C9 C12 H14 108.538 H10 C9 H11 108.512
H10 C9 C12 110.902 H11 C9 C12 110.902
C12 C15 H16 110.942 C12 C15 H17 110.942
C12 C15 H18 110.704 H13 C12 H14 107.714
H13 C12 C15 110.223 H14 C12 C15 110.223
H16 C15 H17 108.133 H16 C15 H18 108.000
H17 C15 H18 108.000

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