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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

BLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4603 0.0035 -0.3453   -0.4631 0.0156 -0.3412
C2 -0.7775 -0.7114 0.2570   0.7616 -0.7311 0.2492
C3 1.7536 -0.7754 0.0191   -1.7723 -0.7312 0.0338
C4 0.5454 1.4856 0.1093   -0.5069 1.4986 0.1160
O5 -2.0635 -0.1205 -0.1666   2.0583 -0.1719 -0.1851
H6 0.3354 -0.0138 -1.4456   -0.3485 -0.0032 -1.4426
H7 1.7058 -1.8210 -0.3328   -1.7538 -1.7772 -0.3199
H8 2.6396 -0.3039 -0.4395   -2.6502 -0.2370 -0.4163
H9 1.9120 -0.7928 1.1134   -1.9213 -0.7462 1.1294
H10 -0.3575 2.0486 -0.1866   0.4072 2.0393 -0.1872
H11 0.6571 1.5580 1.2077   -0.6070 1.5722 1.2155
H12 1.4120 1.9911 -0.3501   -1.3646 2.0264 -0.3350
H13 -0.8284 -1.7510 -0.1018   0.7832 -1.7711 -0.1114
H14 -0.6994 -0.7330 1.3649   0.6929 -0.7523 1.3577
H15 -2.1593 0.7676 0.2626   2.1801 0.7128 0.2443
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5512 1.5531 1.5525 2.5332 1.1075 2.2092 2.2029 2.2067 2.2083 2.2061 2.2037 2.1906 2.1937 2.7956
C2 1.5512 2.5431 2.5688 1.4773 2.1504 2.7831 3.5111 2.8237 2.8268 2.8482 3.5307 1.1010 1.1109 2.0241
C3 1.5531 2.5431 2.5651 3.8773 2.1763 1.1043 1.1035 1.1059 3.5319 2.8390 2.8118 2.7628 2.7983 4.2131
C4 1.5525 2.5688 2.5651 3.0760 2.1702 3.5321 2.8088 2.8402 1.1045 1.1065 1.1034 3.5224 2.8369 2.8025
O5 2.5332 1.4773 3.8773 3.0760 2.7207 4.1385 4.7147 4.2303 2.7597 3.4796 4.0708 2.0466 2.1404 0.9910
H6 1.1075 2.1504 2.1763 2.1702 2.7207 2.5263 2.5309 3.1050 2.5137 3.1007 2.5256 2.4856 3.0801 3.1228
H7 2.2092 2.7831 1.1043 3.5321 4.1385 2.5263 1.7847 1.7865 4.3878 3.8589 3.8235 2.5456 3.1387 4.6898
H8 2.2029 3.5111 1.1035 2.8088 4.7147 2.5309 1.7847 1.7832 3.8186 3.1797 2.6043 3.7730 3.8196 4.9670
H9 2.2067 2.8237 1.1059 2.8402 4.2303 3.1050 1.7865 1.7832 3.8619 2.6664 3.1846 3.1472 2.6242 4.4423
H10 2.2083 2.8268 3.5319 1.1045 2.7597 2.5137 4.3878 3.8186 3.8619 1.7929 1.7780 3.8296 3.2033 2.2559
H11 2.2061 2.8482 2.8390 1.1065 3.4796 3.1007 3.8589 3.1797 2.6664 1.7929 1.7844 3.8563 2.6671 3.0741
H12 2.2037 3.5307 2.8118 1.1034 4.0708 2.5256 3.8235 2.6043 3.1846 1.7780 1.7844 4.3686 3.8496 3.8244
H13 2.1906 1.1010 2.7628 3.5224 2.0466 2.4856 2.5456 3.7730 3.1472 3.8296 3.8563 4.3686 1.7901 2.8719
H14 2.1937 1.1109 2.7983 2.8369 2.1404 3.0801 3.1387 3.8196 2.6242 3.2033 2.6671 3.8496 1.7901 2.3660
H15 2.7956 2.0241 4.2131 2.8025 0.9910 3.1228 4.6898 4.9670 4.4423 2.2559 3.0741 3.8244 2.8719 2.3660
Maximum atom distance is 4.9670Å 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 113.513 C2 C1 C3 110.013
C2 C1 C4 111.717 C3 C1 C4 111.372
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.218 C1 C2 H14 109.883
C1 C3 H7 111.350 C1 C3 H8 110.908
C1 C3 H9 111.062 C1 C4 H10 111.310
C1 C4 H11 111.020 C1 C4 H12 111.009
C2 C1 H6 106.774 C2 O5 H15 108.566
C3 C1 H6 108.612 C4 C1 H6 108.181
O5 C2 H13 104.126 O5 C2 H14 110.787
H7 C3 H8 107.869 H7 C3 H9 107.855
H8 C3 H9 107.636 H10 C4 H11 108.367
H10 C4 H12 107.275 H11 C4 H12 107.697
H13 C2 H14 108.055

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