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Geometry for C4H10O (1-Propanol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4497 0.0036 -0.3417   -0.4523 0.0146 -0.3380
C2 -0.7831 -0.6931 0.2414   0.7681 -0.7119 0.2346
C3 1.7160 -0.7686 0.0233   -1.7338 -0.7269 0.0373
C4 0.5355 1.4622 0.1065   -0.4991 1.4746 0.1114
O5 -2.0114 -0.1164 -0.1573   2.0067 -0.1648 -0.1741
H6 0.3304 -0.0102 -1.4409   -0.3425 -0.0015 -1.4381
H7 1.6698 -1.8116 -0.3296   -1.7157 -1.7706 -0.3163
H8 2.6099 -0.3050 -0.4227   -2.6199 -0.2418 -0.4011
H9 1.8676 -0.7928 1.1164   -1.8769 -0.7481 1.1316
H10 -0.3612 2.0318 -0.1881   0.4086 2.0226 -0.1905
H11 0.6446 1.5373 1.2031   -0.5972 1.5518 1.2089
H12 1.4006 1.9710 -0.3473   -1.3555 2.0044 -0.3350
H13 -0.8164 -1.7365 -0.1120   0.7733 -1.7557 -0.1193
H14 -0.6929 -0.7326 1.3485   0.6862 -0.7498 1.3424
H15 -2.0691 0.7550 0.2547   2.0887 0.7047 0.2377
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5314 1.5274 1.5283 2.4709 1.1057 2.1872 2.1836 2.1842 2.1897 2.1856 2.1851 2.1642 2.1689 2.6953
C2 1.5314 2.5097 2.5303 1.4143 2.1299 2.7557 3.4791 2.7932 2.7906 2.8174 3.4946 1.1021 1.1114 1.9367
C3 1.5274 2.5097 2.5252 3.7883 2.1538 1.1021 1.1013 1.1038 3.4931 2.8030 2.7824 2.7144 2.7495 4.0867
C4 1.5283 2.5303 2.5252 3.0081 2.1459 3.4921 2.7760 2.8070 1.1025 1.1045 1.1014 3.4795 2.8051 2.7029
O5 2.4709 1.4143 3.7883 3.0081 2.6726 4.0564 4.6328 4.1385 2.7090 3.4117 4.0044 2.0137 2.0942 0.9657
H6 1.1057 2.1299 2.1538 2.1459 2.6726 2.5048 2.5139 3.0847 2.4936 3.0797 2.5033 2.4620 3.0577 3.0362
H7 2.1872 2.7557 1.1021 3.4921 4.0564 2.5048 1.7783 1.7799 4.3494 3.8230 3.7922 2.4968 3.0923 4.5725
H8 2.1836 3.4791 1.1013 2.7760 4.6328 2.5139 1.7783 1.7770 3.7873 3.1464 2.5784 3.7263 3.7720 4.8451
H9 2.1842 2.7932 1.1038 2.8070 4.1385 3.0847 1.7799 1.7770 3.8273 2.6331 3.1621 3.0989 2.5717 4.3169
H10 2.1897 2.7906 3.4931 1.1025 2.7090 2.4936 4.3494 3.7873 3.8273 1.7865 1.7701 3.7965 3.1801 2.1778
H11 2.1856 2.8174 2.8030 1.1045 3.4117 3.0797 3.8230 3.1464 2.6331 1.7865 1.7785 3.8186 2.6386 2.9791
H12 2.1851 3.4946 2.7824 1.1014 4.0044 2.5033 3.7922 2.5784 3.1621 1.7701 1.7785 4.3262 3.8167 3.7255
H13 2.1642 1.1021 2.7144 3.4795 2.0137 2.4620 2.4968 3.7263 3.0989 3.7965 3.8186 4.3262 1.7765 2.8127
H14 2.1689 1.1114 2.7495 2.8051 2.0942 3.0577 3.0923 3.7720 2.5717 3.1801 2.6386 3.8167 1.7765 2.3028
H15 2.6953 1.9367 4.0867 2.7029 0.9657 3.0362 4.5725 4.8451 4.3169 2.1778 2.9791 3.7255 2.8127 2.3028
Maximum atom distance is 4.8451Å between atoms H8 and H15.
picture of 1-Propanol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 113.970 C2 C1 C3 110.266
C2 C1 C4 111.574 C3 C1 C4 111.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.448 C1 C2 H14 109.272
C1 C3 H7 111.543 C1 C3 H8 111.308
C1 C3 H9 111.204 C1 C4 H10 111.657
C1 C4 H11 111.201 C1 C4 H12 111.351
C2 C1 H6 106.615 C2 O5 H15 107.428
C3 C1 H6 108.705 C4 C1 H6 108.034
O5 C2 H13 105.632 O5 C2 H14 111.457
H7 C3 H8 107.618 H7 C3 H9 107.580
H8 C3 H9 107.383 H10 C4 H11 108.088
H10 C4 H12 106.867 H11 C4 H12 107.460
H13 C2 H14 106.749

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