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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

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4484 0.0025 -0.3534   -0.4512 0.0128 -0.3495
C2 -0.7730 -0.7051 0.2318   0.7587 -0.7226 0.2251
C3 1.7194 -0.7550 0.0308   -1.7358 -0.7157 0.0455
C4 0.5193 1.4591 0.1060   -0.4851 1.4705 0.1105
O5 -2.0078 -0.1148 -0.1482   2.0033 -0.1603 -0.1655
H6 0.3370 -0.0132 -1.4451   -0.3496 -0.0052 -1.4422
H7 1.6747 -1.7980 -0.2993   -1.7176 -1.7594 -0.2850
H8 2.6027 -0.2936 -0.4210   -2.6122 -0.2343 -0.3987
H9 1.8559 -0.7484 1.1185   -1.8627 -0.7064 1.1343
H10 -0.3517 2.0305 -0.2300   0.3958 2.0220 -0.2329
H11 0.5717 1.5128 1.2006   -0.5269 1.5251 1.2056
H12 1.4081 1.9534 -0.2976   -1.3658 1.9850 -0.2854
H13 -0.8118 -1.7347 -0.1352   0.7709 -1.7527 -0.1423
H14 -0.6715 -0.7450 1.3287   0.6658 -0.7604 1.3228
H15 -2.0374 0.7454 0.2752   2.0560 0.6988 0.2578
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5280 1.5287 1.5290 2.4675 1.0975 2.1791 2.1756 2.1705 2.1836 2.1705 2.1749 2.1572 2.1546 2.6694
C2 1.5280 2.5010 2.5238 1.4205 2.1267 2.7326 3.4627 2.7747 2.8061 2.7687 3.4792 1.0938 1.1023 1.9247
C3 1.5287 2.5010 2.5196 3.7861 2.1540 1.0949 1.0941 1.0962 3.4809 2.7980 2.7460 2.7192 2.7205 4.0527
C4 1.5290 2.5238 2.5196 2.9880 2.1464 3.4796 2.7731 2.7721 1.0946 1.0972 1.0941 3.4685 2.7877 2.6598
O5 2.4675 1.4205 3.7861 2.9880 2.6815 4.0518 4.6220 4.1151 2.7113 3.3350 3.9960 2.0137 2.0891 0.9592
H6 1.0975 2.1267 2.1540 2.1464 2.6815 2.5075 2.5021 3.0691 2.4754 3.0633 2.5163 2.4493 3.0408 3.0286
H7 2.1791 2.7326 1.0949 3.4796 4.0518 2.5075 1.7718 1.7733 4.3323 3.7984 3.7609 2.4926 3.0437 4.5363
H8 2.1756 3.4627 1.0941 2.7731 4.6220 2.5021 1.7718 1.7705 3.7638 3.1651 2.5478 3.7171 3.7397 4.8056
H9 2.1705 2.7747 1.0962 2.7721 4.1151 3.0691 1.7733 1.7705 3.7966 2.6017 3.0831 3.1082 2.5361 4.2544
H10 2.1836 2.8061 3.4809 1.0946 2.7113 2.4754 4.3323 3.7638 3.7966 1.7797 1.7628 3.7944 3.1992 2.1790
H11 2.1705 2.7687 2.7980 1.0972 3.3350 3.0633 3.7984 3.1651 2.6017 1.7797 1.7715 3.7742 2.5806 2.8727
H12 2.1749 3.4792 2.7460 1.0941 3.9960 2.5163 3.7609 2.5478 3.0831 1.7628 1.7715 4.3077 3.7750 3.6957
H13 2.1572 1.0938 2.7192 3.4685 2.0137 2.4493 2.4926 3.7171 3.1082 3.7944 3.7742 4.3077 1.7727 2.7967
H14 2.1546 1.1023 2.7205 2.7877 2.0891 3.0408 3.0437 3.7397 2.5361 3.1992 2.5806 3.7750 1.7727 2.2796
H15 2.6694 1.9247 4.0527 2.6598 0.9592 3.0286 4.5363 4.8056 4.2544 2.1790 2.8727 3.6957 2.7967 2.2796
Maximum atom distance is 4.8056Å 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 113.572 C2 C1 C3 109.807
C2 C1 C4 111.297 C3 C1 C4 110.977
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.619 C1 C2 H14 108.923
C1 C3 H7 111.241 C1 C3 H8 111.005
C1 C3 H9 110.479 C1 C4 H10 111.601
C1 C4 H11 110.401 C1 C4 H12 110.933
C2 C1 H6 107.050 C2 O5 H15 106.339
C3 C1 H6 109.102 C4 C1 H6 108.496
O5 C2 H13 105.699 O5 C2 H14 111.179
H7 C3 H8 108.074 H7 C3 H9 108.054
H8 C3 H9 107.861 H10 C4 H11 108.585
H10 C4 H12 107.298 H11 C4 H12 107.886
H13 C2 H14 107.647

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