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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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8419 2.8982 0.0000   2.9971 -0.3541 0.0000
H2 1.7483 3.4963 0.0000   3.9012 0.2476 0.0000
H3 0.2595 3.1523 0.8793   3.0042 -0.9895 0.8793
H4 0.2595 3.1523 -0.8793   3.0042 -0.9895 -0.8793
C5 1.1826 1.4208 0.0000   1.7693 0.5354 0.0000
H6 1.7816 1.1711 -0.8778   1.7729 1.1844 -0.8778
H7 1.7816 1.1711 0.8778   1.7729 1.1844 0.8778
O8 0.0000 0.6864 0.0000   0.6321 -0.2675 0.0000
C9 0.1702 -0.6946 0.0000   -0.5734 0.4274 0.0000
H10 0.7410 -1.0058 -0.8781   -0.6375 1.0743 -0.8781
H11 0.7410 -1.0058 0.8781   -0.6375 1.0743 0.8781
C12 -1.1940 -1.3621 0.0000   -1.7197 -0.5688 0.0000
H13 -1.7452 -1.0209 0.8719   -1.6203 -1.2094 0.8719
H14 -1.7452 -1.0209 -0.8719   -1.6203 -1.2094 -0.8719
C15 -1.0994 -2.8865 0.0000   -3.0867 0.1124 0.0000
H16 -0.5713 -3.2499 -0.8779   -3.2156 0.7404 -0.8779
H17 -0.5713 -3.2499 0.8779   -3.2156 0.7404 0.8779
H18 -2.0871 -3.3359 0.0000   -3.8855 -0.6221 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 1.0860 1.0849 1.0849 1.5162 2.1532 2.1532 2.3666 3.6551 4.0027 4.0027 4.7217 4.7763 4.7763 6.1017 6.3692 6.3692 6.8879
H2 1.0860 1.7630 1.7630 2.1512 2.4855 2.4855 3.3094 4.4782 4.6962 4.6962 5.6798 5.7767 5.7767 6.9892 7.1876 7.1876 7.8351
H3 1.0849 1.7630 1.7586 2.1502 3.0544 2.4984 2.6309 3.9471 4.5398 4.1859 4.8234 4.6298 4.9499 6.2519 6.6907 6.4558 6.9553
H4 1.0849 1.7630 1.7586 2.1502 2.4984 3.0544 2.6309 3.9471 4.1859 4.5398 4.8234 4.9499 4.6298 6.2519 6.4558 6.6907 6.9553
C5 1.5162 2.1512 2.1502 2.1502 1.0917 1.0917 1.3921 2.3452 2.6180 2.6180 3.6596 3.9108 3.9108 4.8744 5.0657 5.0657 5.7721
H6 2.1532 2.4855 3.0544 2.4984 1.0917 1.7556 2.0444 2.6169 2.4129 2.9841 4.0052 4.5062 4.1526 5.0532 5.0081 5.3069 6.0043
H7 2.1532 2.4855 2.4984 3.0544 1.0917 1.7556 2.0444 2.6169 2.9841 2.4129 4.0052 4.1526 4.5062 5.0532 5.3069 5.0081 6.0043
O8 2.3666 3.3094 2.6309 2.6309 1.3921 2.0444 2.0444 1.3914 2.0453 2.0453 2.3710 2.5925 2.5925 3.7381 4.0732 4.0732 4.5315
C9 3.6551 4.4782 3.9471 3.9471 2.3452 2.6169 2.6169 1.3914 1.0925 1.0925 1.5187 2.1297 2.1297 2.5329 2.8017 2.8017 3.4744
H10 4.0027 4.6962 4.5398 4.1859 2.6180 2.4129 2.9841 2.0453 1.0925 1.7561 2.1545 3.0404 2.4862 2.7739 2.5996 3.1371 3.7681
H11 4.0027 4.6962 4.1859 4.5398 2.6180 2.9841 2.4129 2.0453 1.0925 1.7561 2.1545 2.4862 3.0404 2.7739 3.1371 2.5996 3.7681
C12 4.7217 5.6798 4.8234 4.8234 3.6596 4.0052 4.0052 2.3710 1.5187 2.1545 2.1545 1.0865 1.0865 1.5273 2.1731 2.1731 2.1665
H13 4.7763 5.7767 4.6298 4.9499 3.9108 4.5062 4.1526 2.5925 2.1297 3.0404 2.4862 1.0865 1.7439 2.1582 3.0673 2.5192 2.4973
H14 4.7763 5.7767 4.9499 4.6298 3.9108 4.1526 4.5062 2.5925 2.1297 2.4862 3.0404 1.0865 1.7439 2.1582 2.5192 3.0673 2.4973
C15 6.1017 6.9892 6.2519 6.2519 4.8744 5.0532 5.0532 3.7381 2.5329 2.7739 2.7739 1.5273 2.1582 2.1582 1.0870 1.0870 1.0852
H16 6.3692 7.1876 6.6907 6.4558 5.0657 5.0081 5.3069 4.0732 2.8017 2.5996 3.1371 2.1731 3.0673 2.5192 1.0870 1.7557 1.7538
H17 6.3692 7.1876 6.4558 6.6907 5.0657 5.3069 5.0081 4.0732 2.8017 3.1371 2.5996 2.1731 2.5192 3.0673 1.0870 1.7557 1.7538
H18 6.8879 7.8351 6.9553 6.9553 5.7721 6.0043 6.0043 4.5315 3.4744 3.7681 3.7681 2.1665 2.4973 2.4973 1.0852 1.7538 1.7538
Maximum atom distance is 7.8351Å 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 108.858 C5 O8 C9 114.818
O8 C9 C12 109.046 C9 C12 C15 112.518
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.252 C1 C5 H7 110.252
H2 C1 H3 108.607 H2 C1 H4 108.607
H2 C1 C5 110.434 H3 C1 H4 108.289
H3 C1 C5 110.420 H4 C1 C5 110.420
H6 C5 H7 107.045 H6 C5 O8 110.213
H7 C5 O8 110.213 O8 C9 H10 110.276
O8 C9 H11 110.276 C9 C12 H13 108.526
C9 C12 H14 108.526 H10 C9 H11 106.971
H10 C9 C12 110.129 H11 C9 C12 110.129
C12 C15 H16 111.333 C12 C15 H17 111.333
C12 C15 H18 110.915 H13 C12 H14 106.741
H13 C12 C15 110.170 H14 C12 C15 110.170
H16 C15 H17 107.722 H16 C15 H18 107.682
H17 C15 H18 107.682

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