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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

B1B95/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4838 -2.6677 0.0000   -1.7846 -2.4765 0.0000
H2 -2.5226 -3.0363 0.0000   -1.6769 -3.5736 0.0000
H3 -0.9710 -3.0582 0.8928   -2.3560 -2.1782 0.8928
H4 -0.9710 -3.0582 -0.8928   -2.3560 -2.1782 -0.8928
C5 -1.4580 -1.1362 0.0000   -0.4092 -1.8026 0.0000
H6 -1.9858 -0.7395 -0.8930   0.1742 -2.1119 -0.8930
H7 -1.9858 -0.7395 0.8930   0.1742 -2.1119 0.8930
O8 -0.1077 -0.7078 0.0000   -0.5950 -0.3982 0.0000
C9 0.0000 0.7038 0.0000   0.6371 0.2990 0.0000
H10 -0.5065 1.1295 -0.8933   1.2377 0.0213 -0.8933
H11 -0.5065 1.1295 0.8933   1.2377 0.0213 0.8933
C12 1.4815 1.0933 0.0000   0.3604 1.8057 0.0000
H13 1.9622 0.6474 0.8856   -0.2475 2.0513 0.8856
H14 1.9622 0.6474 -0.8856   -0.2475 2.0513 -0.8856
C15 1.6670 2.6212 0.0000   1.6647 2.6227 0.0000
H16 1.2055 3.0811 -0.8902   2.2771 2.4002 -0.8902
H17 1.2055 3.0811 0.8902   2.2771 2.4002 0.8902
H18 2.7347 2.8916 0.0000   1.4559 3.7041 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 1.1023 1.1011 1.1011 1.5317 2.1834 2.1834 2.3947 3.6835 4.0213 4.0213 4.7894 4.8629 4.8629 6.1562 6.4088 6.4088 6.9786
H2 1.1023 1.7903 1.7903 2.1780 2.5220 2.5220 3.3546 4.5113 4.7134 4.7134 5.7521 5.8708 5.8708 7.0398 7.2189 7.2189 7.9233
H3 1.1011 1.7903 1.7855 2.1745 3.0976 2.5311 2.6583 3.9865 4.5763 4.2133 4.9038 4.7260 5.0495 6.3254 6.7533 6.5137 7.0660
H4 1.1011 1.7903 1.7855 2.1745 2.5311 3.0976 2.6583 3.9865 4.2133 4.5763 4.9038 5.0495 4.7260 6.3254 6.5137 6.7533 7.0660
C5 1.5317 2.1780 2.1745 2.1745 1.1106 1.1106 1.4166 2.3476 2.6146 2.6146 3.6894 3.9576 3.9576 4.8871 5.0668 5.0668 5.8139
H6 2.1834 2.5220 3.0976 2.5311 1.1106 1.7861 2.0799 2.6123 2.3835 2.9786 4.0223 4.5468 4.1845 5.0433 4.9781 5.2878 6.0221
H7 2.1834 2.5220 2.5311 3.0976 1.1106 1.7861 2.0799 2.6123 2.9786 2.3835 4.0223 4.1845 4.5468 5.0433 5.2878 4.9781 6.0221
O8 2.3947 3.3546 2.6583 2.6583 1.4166 2.0799 2.0799 1.4157 2.0815 2.0815 2.4020 2.6278 2.6278 3.7725 4.1076 4.1076 4.5864
C9 3.6835 4.5113 3.9865 3.9865 2.3476 2.6123 2.6123 1.4157 1.1116 1.1116 1.5319 2.1535 2.1535 2.5407 2.8102 2.8102 3.5021
H10 4.0213 4.7134 4.5763 4.2133 2.6146 2.3835 2.9786 2.0815 1.1116 1.7865 2.1798 3.0808 2.5153 2.7834 2.5961 3.1497 3.7959
H11 4.0213 4.7134 4.2133 4.5763 2.6146 2.9786 2.3835 2.0815 1.1116 1.7865 2.1798 2.5153 3.0808 2.7834 3.1497 2.5961 3.7959
C12 4.7894 5.7521 4.9038 4.9038 3.6894 4.0223 4.0223 2.4020 1.5319 2.1798 2.1798 1.1019 1.1019 1.5391 2.1954 2.1954 2.1918
H13 4.8629 5.8708 4.7260 5.0495 3.9576 4.5468 4.1845 2.6278 2.1535 3.0808 2.5153 1.1019 1.7713 2.1834 3.1063 2.5486 2.5333
H14 4.8629 5.8708 5.0495 4.7260 3.9576 4.1845 4.5468 2.6278 2.1535 2.5153 3.0808 1.1019 1.7713 2.1834 2.5486 3.1063 2.5333
C15 6.1562 7.0398 6.3254 6.3254 4.8871 5.0433 5.0433 3.7725 2.5407 2.7834 2.7834 1.5391 2.1834 2.1834 1.1032 1.1032 1.1014
H16 6.4088 7.2189 6.7533 6.5137 5.0668 4.9781 5.2878 4.1076 2.8102 2.5961 3.1497 2.1954 3.1063 2.5486 1.1032 1.7804 1.7796
H17 6.4088 7.2189 6.5137 6.7533 5.0668 5.2878 4.9781 4.1076 2.8102 3.1497 2.5961 2.1954 2.5486 3.1063 1.1032 1.7804 1.7796
H18 6.9786 7.9233 7.0660 7.0660 5.8139 6.0221 6.0221 4.5864 3.5021 3.7959 3.7959 2.1918 2.5333 2.5333 1.1014 1.7796 1.7796
Maximum atom distance is 7.9233Å 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 108.566 C5 O8 C9 111.964
O8 C9 C12 109.092 C9 C12 C15 111.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.434 C1 C5 H7 110.434
H2 C1 H3 108.681 H2 C1 H4 108.681
H2 C1 C5 110.499 H3 C1 H4 108.340
H3 C1 C5 110.291 H4 C1 C5 110.291
H6 C5 H7 107.046 H6 C5 O8 110.181
H7 C5 O8 110.181 O8 C9 H10 110.313
O8 C9 H11 110.313 C9 C12 H13 108.598
C9 C12 H14 108.598 H10 C9 H11 106.945
H10 C9 C12 110.081 H11 C9 C12 110.081
C12 C15 H16 111.312 C12 C15 H17 111.312
C12 C15 H18 111.137 H13 C12 H14 106.975
H13 C12 C15 110.437 H14 C12 C15 110.437
H16 C15 H17 107.595 H16 C15 H18 107.649
H17 C15 H18 107.649

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