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Jessica Trail

acetic acid dimer

I need help coming up with the corrdinates for acetic acid dimer… i tried this: in cs C1 6(-3,1,0) H1 1(-3,2,0) H1 1(-3,0,0) H1 1(-4,1,0) C2 6(-2,1,0) O3 8(-1,2,0) O4 8(-1,0,0) H4 1(-0.25,0,0) H3 1(0.25,2,0) O6 8(1,2,0) O5 8(1,0,0) C7 6(2,1,0) C8 6(3,1,0) H8 1(3,0,0) H8 1(3,2,0) H8 1(4,1,0)

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    Baudilio Tejerina

    Hi Jessica:

    The structure of the system, from the coordinates set you give, is totally flat. That’s a poor starting geometry fro the QM calculation and so, in general, either the SCF, the geometry or both won’t converged. Even worse, if they do, the final geometry may be totally bogus.

    The following coordinates correspond to your structure with the H atoms on the methylene groups in a pyramidal (tetrahedral) arrangement. This is a more realistic starting geometry.

    C 6.0 -3.000000 0.000000 0.000000
    H 1.0 -3.467651 0.505020 -0.874573
    H 1.0 -3.467117 0.505936 0.874329
    H 1.0 -3.442276 -1.021194 0.000702
    C 6.0 -2.000000 0.000000 0.000000
    O 8.0 -1.000000 0.000000 -1.000000
    O 8.0 -1.000000 0.000000 1.000000
    H 1.0 -0.250000 0.000000 1.000000
    H 1.0 0.250000 0.000000 -1.000000
    O 8.0 1.000000 0.000000 -1.000000
    O 8.0 1.000000 0.000000 1.000000
    C 6.0 2.000000 0.000000 0.000000
    C 6.0 3.000000 0.000000 0.000000
    H 1.0 3.467651 -0.506744 0.873566
    H 1.0 3.467148 -0.504196 -0.875320
    H 1.0 3.442200 1.021240 0.001251

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