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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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4502 0.0048 -0.3472   -0.4527 0.0159 -0.3437
C2 -0.7831 -0.6836 0.2503   0.7682 -0.7025 0.2441
C3 1.7110 -0.7863 0.0198   -1.7294 -0.7445 0.0332
C4 0.5619 1.4634 0.1087   -0.5253 1.4766 0.1133
O5 -2.0322 -0.1129 -0.1574   2.0275 -0.1621 -0.1734
H6 0.3305 -0.0098 -1.4390   -0.3419 -0.0013 -1.4364
H7 1.6485 -1.8229 -0.3288   -1.6948 -1.7822 -0.3160
H8 2.6020 -0.3336 -0.4271   -2.6126 -0.2702 -0.4066
H9 1.8579 -0.8053 1.1068   -1.8682 -0.7603 1.1212
H10 -0.3077 2.0561 -0.1968   0.3560 2.0481 -0.1989
H11 0.6523 1.5234 1.2010   -0.6056 1.5384 1.2063
H12 1.4459 1.9427 -0.3245   -1.4008 1.9774 -0.3129
H13 -0.8228 -1.7259 -0.0826   0.7799 -1.7454 -0.0893
H14 -0.7010 -0.6895 1.3507   0.6946 -0.7068 1.3450
H15 -2.0879 0.7774 0.2098   2.1078 0.7264 0.1934
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5336 1.5330 1.5323 2.4924 1.0984 2.1856 2.1797 2.1799 2.1920 2.1780 2.1789 2.1647 2.1657 2.7109
C2 1.5336 2.5068 2.5375 1.4325 2.1326 2.7470 3.4699 2.7791 2.8164 2.7991 3.4924 1.0949 1.1034 1.9593
C3 1.5330 2.5068 2.5277 3.8074 2.1533 1.0955 1.0947 1.0970 3.4930 2.8019 2.7634 2.7043 2.7565 4.1125
C4 1.5323 2.5375 2.5277 3.0471 2.1493 3.4889 2.7710 2.7969 1.0958 1.0977 1.0949 3.4822 2.7879 2.7391
O5 2.4924 1.4325 3.8074 3.0471 2.6899 4.0621 4.6473 4.1486 2.7712 3.4248 4.0436 2.0175 2.0926 0.9646
H6 1.0984 2.1326 2.1533 2.1493 2.6899 2.5014 2.5077 3.0736 2.4937 3.0699 2.5097 2.4729 3.0509 3.0310
H7 2.1856 2.7470 1.0955 3.4889 4.0621 2.5014 1.7711 1.7721 4.3463 3.8118 3.7711 2.4854 3.1024 4.5839
H8 2.1797 3.4699 1.0947 2.7710 4.6473 2.5077 1.7711 1.7688 3.7722 3.1465 2.5551 3.7130 3.7678 4.8616
H9 2.1799 2.7791 1.0970 2.7969 4.1486 3.0736 1.7721 1.7688 3.8179 2.6239 3.1257 3.0738 2.5731 4.3450
H10 2.1920 2.8164 3.4930 1.0958 2.7712 2.4937 4.3463 3.7722 3.8179 1.7774 1.7619 3.8186 3.1761 2.2292
H11 2.1780 2.7991 2.8019 1.0977 3.4248 3.0699 3.8118 3.1465 2.6239 1.7774 1.7700 3.7923 2.5982 3.0080
H12 2.1789 3.4924 2.7634 1.0949 4.0436 2.5097 3.7711 2.5551 3.1257 1.7619 1.7700 4.3202 3.7873 3.7592
H13 2.1647 1.0949 2.7043 3.4822 2.0175 2.4729 2.4854 3.7130 3.0738 3.8186 3.7923 4.3202 1.7729 2.8201
H14 2.1657 1.1034 2.7565 2.7879 2.0926 3.0509 3.1024 3.7678 2.5731 3.1761 2.5982 3.7873 1.7729 2.3189
H15 2.7109 1.9593 4.1125 2.7391 0.9646 3.0310 4.5839 4.8616 4.3450 2.2292 3.0080 3.7592 2.8201 2.3189
Maximum atom distance is 4.8616Å 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 114.294 C2 C1 C3 109.661
C2 C1 C4 111.716 C3 C1 C4 111.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.753 C1 C2 H14 109.334
C1 C3 H7 111.421 C1 C3 H8 110.995
C1 C3 H9 110.875 C1 C4 H10 111.964
C1 C4 H11 110.736 C1 C4 H12 110.967
C2 C1 H6 107.078 C2 O5 H15 108.045
C3 C1 H6 108.707 C4 C1 H6 108.443
O5 C2 H13 105.140 O5 C2 H14 110.541
H7 C3 H8 107.929 H7 C3 H9 107.847
H8 C3 H9 107.614 H10 C4 H11 108.254
H10 C4 H12 107.075 H11 C4 H12 107.662
H13 C2 H14 107.508

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