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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

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4446 0.0038 -0.3416   -0.4474 0.0147 -0.3376
C2 -0.7890 -0.6803 0.2473   0.7747 -0.6992 0.2398
C3 1.7032 -0.7879 0.0226   -1.7213 -0.7470 0.0373
C4 0.5626 1.4628 0.1073   -0.5265 1.4757 0.1133
O5 -2.0078 -0.1068 -0.1625   2.0031 -0.1546 -0.1805
H6 0.3294 -0.0102 -1.4284   -0.3423 -0.0011 -1.4254
H7 1.6390 -1.8193 -0.3279   -1.6848 -1.7793 -0.3143
H8 2.5895 -0.3389 -0.4268   -2.6005 -0.2766 -0.4039
H9 1.8559 -0.8105 1.1044   -1.8648 -0.7669 1.1204
H10 -0.2996 2.0537 -0.2042   0.3468 2.0461 -0.2056
H11 0.6508 1.5325 1.1949   -0.6033 1.5466 1.2016
H12 1.4462 1.9319 -0.3270   -1.4025 1.9662 -0.3128
H13 -0.8262 -1.7155 -0.0868   0.7841 -1.7347 -0.0952
H14 -0.7225 -0.6918 1.3404   0.7177 -0.7100 1.3335
H15 -2.1288 0.7322 0.2475   2.1478 0.6809 0.2289
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5286 1.5310 1.5310 2.4613 1.0929 2.1796 2.1738 2.1785 2.1851 2.1772 2.1728 2.1531 2.1622 2.7386
C2 1.5286 2.5047 2.5376 1.4079 2.1232 2.7429 3.4619 2.7833 2.8139 2.8049 3.4856 1.0884 1.0952 1.9468
C3 1.5310 2.5047 2.5246 3.7775 2.1442 1.0912 1.0904 1.0927 3.4839 2.8047 2.7542 2.6963 2.7623 4.1286
C4 1.5310 2.5376 2.5246 3.0238 2.1406 3.4814 2.7639 2.7990 1.0908 1.0933 1.0906 3.4739 2.7954 2.7923
O5 2.4613 1.4079 3.7775 3.0238 2.6598 4.0322 4.6106 4.1265 2.7545 3.4055 4.0141 1.9975 2.0623 0.9416
H6 1.0929 2.1232 2.1442 2.1406 2.6598 2.4898 2.4937 3.0635 2.4807 3.0601 2.4963 2.4584 3.0393 3.0664
H7 2.1796 2.7429 1.0912 3.4814 4.0322 2.4898 1.7621 1.7652 4.3328 3.8118 3.7561 2.4791 3.1034 4.5866
H8 2.1738 3.4619 1.0904 2.7639 4.6106 2.4937 1.7621 1.7622 3.7577 3.1449 2.5443 3.6983 3.7705 4.8850
H9 2.1785 2.7833 1.0927 2.7990 4.1265 3.0635 1.7652 1.7622 3.8160 2.6363 3.1205 3.0710 2.5919 4.3579
H10 2.1851 2.8139 3.4839 1.0908 2.7545 2.4807 4.3328 3.7577 3.8160 1.7699 1.7544 3.8076 3.1784 2.3013
H11 2.1772 2.8049 2.8047 1.0933 3.4055 3.0601 3.8118 3.1449 2.6363 1.7699 1.7630 3.7912 2.6181 3.0437
H12 2.1728 3.4856 2.7542 1.0906 4.0141 2.4963 3.7561 2.5443 3.1205 1.7544 1.7630 4.3041 3.7904 3.8144
H13 2.1531 1.0884 2.6963 3.4739 1.9975 2.4584 2.4791 3.6983 3.0710 3.8076 3.7912 4.3041 1.7595 2.7928
H14 2.1622 1.0952 2.7623 2.7954 2.0623 3.0393 3.1034 3.7705 2.5919 3.1784 2.6181 3.7904 1.7595 2.2803
H15 2.7386 1.9468 4.1286 2.7923 0.9416 3.0664 4.5866 4.8850 4.3579 2.3013 3.0437 3.8144 2.7928 2.2803
Maximum atom distance is 4.8850Å 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 113.837 C2 C1 C3 109.898
C2 C1 C4 112.070 C3 C1 C4 111.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.571 C1 C2 H14 109.891
C1 C3 H7 111.346 C1 C3 H8 110.924
C1 C3 H9 111.165 C1 C4 H10 111.808
C1 C4 H11 111.018 C1 C4 H12 110.830
C2 C1 H6 107.000 C2 O5 H15 110.331
C3 C1 H6 108.454 C4 C1 H6 108.175
O5 C2 H13 105.577 O5 C2 H14 110.327
H7 C3 H8 107.742 H7 C3 H9 107.858
H8 C3 H9 107.640 H10 C4 H11 108.260
H10 C4 H12 107.078 H11 C4 H12 107.662
H13 C2 H14 107.364

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