return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4915 -2.6382 0.0000   -1.7376 -2.4830 0.0000
H2 -2.5285 -3.0115 0.0000   -1.6274 -3.5796 0.0000
H3 -0.9756 -3.0247 0.8930   -2.3087 -2.1841 0.8930
H4 -0.9756 -3.0247 -0.8930   -2.3087 -2.1841 -0.8930
C5 -1.4685 -1.1199 0.0000   -0.3775 -1.8078 0.0000
H6 -1.9946 -0.7200 -0.8933   0.2101 -2.1102 -0.8933
H7 -1.9946 -0.7200 0.8933   0.2101 -2.1102 0.8933
O8 -0.1141 -0.7030 0.0000   -0.5852 -0.4060 0.0000
C9 0.0000 0.7077 0.0000   0.6386 0.3051 0.0000
H10 -0.5026 1.1390 -0.8939   1.2444 0.0375 -0.8939
H11 -0.5026 1.1390 0.8939   1.2444 0.0375 0.8939
C12 1.4760 1.0737 0.0000   0.3325 1.7947 0.0000
H13 1.9477 0.6152 0.8866   -0.2845 2.0227 0.8866
H14 1.9477 0.6152 -0.8866   -0.2845 2.0227 -0.8866
C15 1.6921 2.5881 0.0000   1.6059 2.6425 0.0000
H16 1.2385 3.0547 -0.8915   2.2224 2.4343 -0.8915
H17 1.2385 3.0547 0.8915   2.2224 2.4343 0.8915
H18 2.7650 2.8387 0.0000   1.3695 3.7186 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 1.1022 1.1014 1.1014 1.5185 2.1749 2.1749 2.3753 3.6632 4.0055 4.0055 4.7522 4.8165 4.8165 6.1196 6.3762 6.3762 6.9364
H2 1.1022 1.7914 1.7914 2.1683 2.5166 2.5166 3.3404 4.4972 4.7042 4.7042 5.7205 5.8288 5.8288 7.0120 7.1960 7.1960 7.8896
H3 1.1014 1.7914 1.7861 2.1607 3.0888 2.5199 2.6324 3.9598 4.5556 4.1905 4.8585 4.6685 4.9961 6.2784 6.7116 6.4700 7.0121
H4 1.1014 1.7914 1.7861 2.1607 2.5199 3.0888 2.6324 3.9598 4.1905 4.5556 4.8585 4.9961 4.6685 6.2784 6.4700 6.7116 7.0121
C5 1.5185 2.1683 2.1607 2.1607 1.1111 1.1111 1.4171 2.3444 2.6143 2.6143 3.6718 3.9328 3.9328 4.8722 5.0547 5.0547 5.7960
H6 2.1749 2.5166 3.0888 2.5199 1.1111 1.7865 2.0820 2.6105 2.3838 2.9793 4.0076 4.5269 4.1624 5.0333 4.9701 5.2808 6.0098
H7 2.1749 2.5166 2.5199 3.0888 1.1111 1.7865 2.0820 2.6105 2.9793 2.3838 4.0076 4.1624 4.5269 5.0333 5.2808 4.9701 6.0098
O8 2.3753 3.3404 2.6324 2.6324 1.4171 2.0820 2.0820 1.4153 2.0840 2.0840 2.3844 2.6029 2.6029 3.7542 4.0920 4.0920 4.5644
C9 3.6632 4.4972 3.9598 3.9598 2.3444 2.6105 2.6105 1.4153 1.1125 1.1125 1.5207 2.1420 2.1420 2.5297 2.7995 2.7995 3.4910
H10 4.0055 4.7042 4.5556 4.1905 2.6143 2.3838 2.9793 2.0840 1.1125 1.7877 2.1721 3.0738 2.5057 2.7777 2.5886 3.1446 3.7901
H11 4.0055 4.7042 4.1905 4.5556 2.6143 2.9793 2.3838 2.0840 1.1125 1.7877 2.1721 2.5057 3.0738 2.7777 3.1446 2.5886 3.7901
C12 4.7522 5.7205 4.8585 4.8585 3.6718 4.0076 4.0076 2.3844 1.5207 2.1721 2.1721 1.1040 1.1040 1.5298 2.1853 2.1853 2.1856
H13 4.8165 5.8288 4.6685 4.9961 3.9328 4.5269 4.1624 2.6029 2.1420 3.0738 2.5057 1.1040 1.7731 2.1780 3.1009 2.5405 2.5295
H14 4.8165 5.8288 4.9961 4.6685 3.9328 4.1624 4.5269 2.6029 2.1420 2.5057 3.0738 1.1040 1.7731 2.1780 2.5405 3.1009 2.5295
C15 6.1196 7.0120 6.2784 6.2784 4.8722 5.0333 5.0333 3.7542 2.5297 2.7777 2.7777 1.5298 2.1780 2.1780 1.1037 1.1037 1.1018
H16 6.3762 7.1960 6.7116 6.4700 5.0547 4.9701 5.2808 4.0920 2.7995 2.5886 3.1446 2.1853 3.1009 2.5405 1.1037 1.7829 1.7809
H17 6.3762 7.1960 6.4700 6.7116 5.0547 5.2808 4.9701 4.0920 2.7995 3.1446 2.5886 2.1853 2.5405 3.1009 1.1037 1.7829 1.7809
H18 6.9364 7.8896 7.0121 7.0121 5.7960 6.0098 6.0098 4.5644 3.4910 3.7901 3.7901 2.1856 2.5295 2.5295 1.1018 1.7809 1.7809
Maximum atom distance is 7.8896Å 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 107.974 C5 O8 C9 111.731
O8 C9 C12 108.550 C9 C12 C15 112.045
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.648 C1 C5 H7 110.648
H2 C1 H3 108.774 H2 C1 H4 108.774
H2 C1 C5 110.663 H3 C1 H4 108.359
H3 C1 C5 110.108 H4 C1 C5 110.108
H6 C5 H7 107.014 H6 C5 O8 110.287
H7 C5 O8 110.287 O8 C9 H10 110.490
O8 C9 H11 110.490 C9 C12 H13 108.347
C9 C12 H14 108.347 H10 C9 H11 106.929
H10 C9 C12 110.191 H11 C9 C12 110.191
C12 C15 H16 111.127 C12 C15 H17 111.127
C12 C15 H18 111.267 H13 C12 H14 106.850
H13 C12 C15 110.537 H14 C12 C15 110.537
H16 C15 H17 107.746 H16 C15 H18 107.701
H17 C15 H18 107.701

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