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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

B3LYP/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4554 0.0032 -0.3555   -0.4583 0.0147 -0.3515
C2 -0.7825 -0.7033 0.2650   0.7672 -0.7226 0.2577
C3 1.7436 -0.7896 0.0161   -1.7623 -0.7463 0.0309
C4 0.5663 1.4841 0.1134   -0.5285 1.4975 0.1192
O5 -2.0681 -0.1161 -0.1628   2.0632 -0.1669 -0.1810
H6 0.3287 -0.0128 -1.4539   -0.3416 -0.0035 -1.4509
H7 1.6861 -1.8379 -0.3288   -1.7337 -1.7955 -0.3152
H8 2.6350 -0.3299 -0.4457   -2.6461 -0.2644 -0.4228
H9 1.9010 -0.8002 1.1114   -1.9104 -0.7540 1.1274
H10 -0.3093 2.0835 -0.1978   0.3588 2.0754 -0.1992
H11 0.6551 1.5431 1.2153   -0.6062 1.5578 1.2219
H12 1.4594 1.9664 -0.3213   -1.4132 2.0020 -0.3073
H13 -0.8394 -1.7484 -0.0767   0.7953 -1.7685 -0.0851
H14 -0.7097 -0.6989 1.3728   0.7042 -0.7173 1.3661
H15 -2.1584 0.7970 0.1932   2.1790 0.7433 0.1748
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5546 1.5575 1.5573 2.5337 1.1058 2.2147 2.2067 2.2106 2.2220 2.2087 2.2053 2.1960 2.1994 2.7862
C2 1.5546 2.5398 2.5742 1.4767 2.1601 2.7810 3.5105 2.8155 2.8643 2.8312 3.5351 1.1010 1.1102 2.0368
C3 1.5575 2.5398 2.5622 3.8749 2.1831 1.1051 1.1042 1.1065 3.5376 2.8397 2.7910 2.7568 2.8048 4.2158
C4 1.5573 2.5742 2.5622 3.0947 2.1802 3.5334 2.8075 2.8276 1.1058 1.1070 1.1042 3.5300 2.8248 2.8111
O5 2.5337 1.4767 3.8749 3.0947 2.7244 4.1336 4.7165 4.2244 2.8166 3.4739 4.0994 2.0449 2.1315 0.9841
H6 1.1058 2.1601 2.1831 2.1802 2.7244 2.5375 2.5369 3.1100 2.5258 3.1067 2.5453 2.5047 3.0885 3.0909
H7 2.2147 2.7810 1.1051 3.5334 4.1336 2.5375 1.7856 1.7881 4.4018 3.8572 3.8110 2.5396 3.1516 4.6898
H8 2.2067 3.5105 1.1042 2.8075 4.7165 2.5369 1.7856 1.7844 3.8150 3.1917 2.5827 3.7709 3.8249 4.9653
H9 2.2106 2.8155 1.1065 2.8276 4.2244 3.1100 1.7881 1.7844 3.8620 2.6559 3.1466 3.1337 2.6257 4.4578
H10 2.2220 2.8643 3.5376 1.1058 2.8166 2.5258 4.4018 3.8150 3.8620 1.7941 1.7768 3.8703 3.2201 2.2863
H11 2.2087 2.8312 2.8397 1.1070 3.4739 3.1067 3.8572 3.1917 2.6559 1.7941 1.7853 3.8388 2.6294 3.0849
H12 2.2053 3.5351 2.7910 1.1042 4.0994 2.5453 3.8110 2.5827 3.1466 1.7768 1.7853 4.3754 3.8312 3.8367
H13 2.1960 1.1010 2.7568 3.5300 2.0449 2.5047 2.5396 3.7709 3.1337 3.8703 3.8388 4.3754 1.7942 2.8794
H14 2.1994 1.1102 2.8048 2.8248 2.1315 3.0885 3.1516 3.8249 2.6257 3.2201 2.6294 3.8312 1.7942 2.3933
H15 2.7862 2.0368 4.2158 2.8111 0.9841 3.0909 4.6898 4.9653 4.4578 2.2863 3.0849 3.8367 2.8794 2.3933
Maximum atom distance is 4.9653Å 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 113.388 C2 C1 C3 109.394
C2 C1 C4 111.634 C3 C1 C4 110.691
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.406 C1 C2 H14 110.135
C1 C3 H7 111.430 C1 C3 H8 110.853
C1 C3 H9 111.019 C1 C4 H10 111.989
C1 C4 H11 110.859 C1 C4 H12 110.760
C2 C1 H6 107.374 C2 O5 H15 110.115
C3 C1 H6 108.929 C4 C1 H6 108.724
O5 C2 H13 104.035 O5 C2 H14 110.161
H7 C3 H8 107.843 H7 C3 H9 107.894
H8 C3 H9 107.642 H10 C4 H11 108.340
H10 C4 H12 107.030 H11 C4 H12 107.680
H13 C2 H14 108.470

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