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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4455 -2.6455 0.0000   -1.3206 -2.7100 0.0000
H2 -2.4729 -3.0080 0.0000   -1.0215 -3.7576 0.0000
H3 -0.9381 -3.0343 0.8829   -1.9313 -2.5213 0.8829
H4 -0.9381 -3.0343 -0.8829   -1.9313 -2.5213 -0.8829
C5 -1.4308 -1.1372 0.0000   -0.0991 -1.8250 0.0000
H6 -1.9630 -0.7509 -0.8836   0.5240 -2.0353 -0.8836
H7 -1.9630 -0.7509 0.8836   0.5240 -2.0353 0.8836
O8 -0.0980 -0.7024 0.0000   -0.5160 -0.4865 0.0000
C9 0.0000 0.6979 0.0000   0.5691 0.4040 0.0000
H10 -0.5107 1.1204 -0.8826   1.2093 0.2321 -0.8826
H11 -0.5107 1.1204 0.8826   1.2093 0.2321 0.8826
C12 1.4492 1.0915 0.0000   0.0512 1.8135 0.0000
H13 1.9426 0.6574 0.8744   -0.5883 1.9646 0.8744
H14 1.9426 0.6574 -0.8744   -0.5883 1.9646 -0.8744
C15 1.6281 2.6043 0.0000   1.1813 2.8351 0.0000
H16 1.1548 3.0510 -0.8780   1.8195 2.7077 -0.8780
H17 1.1548 3.0510 0.8780   1.8195 2.7077 0.8780
H18 2.6798 2.8732 0.0000   0.7918 3.8484 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 1.0895 1.0900 1.0900 1.5083 2.1536 2.1536 2.3646 3.6425 3.9793 3.9793 4.7269 4.8117 4.8117 6.0833 6.3231 6.3231 6.8901
H2 1.0895 1.7707 1.7707 2.1414 2.4770 2.4770 3.3100 4.4552 4.6554 4.6554 5.6735 5.8048 5.8048 6.9510 7.1164 7.1164 7.8191
H3 1.0900 1.7707 1.7657 2.1497 3.0635 2.5029 2.6312 3.9483 4.5344 4.1767 4.8478 4.6827 5.0015 6.2577 6.6717 6.4352 6.9834
H4 1.0900 1.7707 1.7657 2.1497 2.5029 3.0635 2.6312 3.9483 4.1767 4.5344 4.8478 5.0015 4.6827 6.2577 6.4352 6.6717 6.9834
C5 1.5083 2.1414 2.1497 2.1497 1.1014 1.1014 1.4020 2.3270 2.5928 2.5928 3.6416 3.9198 3.9198 4.8328 4.9998 4.9998 5.7429
H6 2.1536 2.4770 3.0635 2.5029 1.1014 1.7672 2.0643 2.5948 2.3687 2.9547 3.9772 4.5085 4.1517 4.9934 4.9168 5.2229 5.9557
H7 2.1536 2.4770 2.5029 3.0635 1.1014 1.7672 2.0643 2.5948 2.9547 2.3687 3.9772 4.1517 4.5085 4.9934 5.2229 4.9168 5.9557
O8 2.3646 3.3100 2.6312 2.6312 1.4020 2.0643 2.0643 1.4037 2.0668 2.0668 2.3689 2.6034 2.6034 3.7301 4.0532 4.0532 4.5278
C9 3.6425 4.4552 3.9483 3.9483 2.3270 2.5948 2.5948 1.4037 1.1037 1.1037 1.5017 2.1306 2.1306 2.5070 2.7643 2.7643 3.4516
H10 3.9793 4.6554 4.5344 4.1767 2.5928 2.3687 2.9547 2.0668 1.1037 1.7651 2.1496 3.0528 2.4966 2.7487 2.5497 3.0985 3.7457
H11 3.9793 4.6554 4.1767 4.5344 2.5928 2.9547 2.3687 2.0668 1.1037 1.7651 2.1496 2.4966 3.0528 2.7487 3.0985 2.5497 3.7457
C12 4.7269 5.6735 4.8478 4.8478 3.6416 3.9772 3.9772 2.3689 1.5017 2.1496 2.1496 1.0937 1.0937 1.5234 2.1674 2.1674 2.1654
H13 4.8117 5.8048 4.6827 5.0015 3.9198 4.5085 4.1517 2.6034 2.1306 3.0528 2.4966 1.0937 1.7487 2.1572 3.0693 2.5199 2.4935
H14 4.8117 5.8048 5.0015 4.6827 3.9198 4.1517 4.5085 2.6034 2.1306 2.4966 3.0528 1.0937 1.7487 2.1572 2.5199 3.0693 2.4935
C15 6.0833 6.9510 6.2577 6.2577 4.8328 4.9934 4.9934 3.7301 2.5070 2.7487 2.7487 1.5234 2.1572 2.1572 1.0929 1.0929 1.0856
H16 6.3231 7.1164 6.6717 6.4352 4.9998 4.9168 5.2229 4.0532 2.7643 2.5497 3.0985 2.1674 3.0693 2.5199 1.0929 1.7560 1.7687
H17 6.3231 7.1164 6.4352 6.6717 4.9998 5.2229 4.9168 4.0532 2.7643 3.0985 2.5497 2.1674 2.5199 3.0693 1.0929 1.7560 1.7687
H18 6.8901 7.8191 6.9834 6.9834 5.7429 5.9557 5.9557 4.5278 3.4516 3.7457 3.7457 2.1654 2.4935 2.4935 1.0856 1.7687 1.7687
Maximum atom distance is 7.8191Å 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 108.624 C5 O8 C9 112.072
O8 C9 C12 109.195 C9 C12 C15 111.935
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.246 C1 C5 H7 110.246
H2 C1 H3 108.675 H2 C1 H4 108.675
H2 C1 C5 109.993 H3 C1 H4 108.192
H3 C1 C5 110.622 H4 C1 C5 110.622
H6 C5 H7 106.684 H6 C5 O8 110.520
H7 C5 O8 110.520 O8 C9 H10 110.460
O8 C9 H11 110.460 C9 C12 H13 109.348
C9 C12 H14 109.348 H10 C9 H11 106.187
H10 C9 C12 110.256 H11 C9 C12 110.256
C12 C15 H16 110.798 C12 C15 H17 110.798
C12 C15 H18 111.085 H13 C12 H14 106.148
H13 C12 C15 109.946 H14 C12 C15 109.946
H16 C15 H17 106.905 H16 C15 H18 108.561
H17 C15 H18 108.561

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