C8H7NO2-1

3-Nitrostyrene

Experimental GED r_e structure <bib id="KovtunJPCA2015" />.

Syn-conformer (50 <math>\pm</math> 20 % @ 303 K)

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18 3-nitrostyrene GED experimental re structure (syn conformer)

 C       0.000000000000    0.000000000000    0.000000000000
 C       1.399000000000    0.000000000000    0.000000000000
 C       2.082121601486    1.202511487506    0.000000000000
 C       1.435991157929    2.433208627304    0.000000000000
 C       0.048999608007    2.438050160817    0.000000000000
 C      -0.656478716508    1.240385627804    0.000000000000
 H       1.972289571320   -0.928234920382    0.000000000000
 H       2.017359175122    3.356405371550    0.000000000000
 H      -0.489711766746    3.390219292176    0.000000000000
 H      -1.752238345596    1.263338519996    0.000000000000
 C      -0.796311069116   -1.235632907139   -0.000000000000
 C      -0.341904369581   -2.490917556698   -0.000000000000
 H      -1.890618919842   -1.145664424663   -0.000000000000
 H      -1.034823044236   -3.337498746138   -0.000000000000
 H       0.724164529065   -2.740961759469   -0.000000000000
 N       3.547898322585    1.176926259669    0.000000000000
 O       4.105398656265    0.082770247965    0.000000000000
 O       4.137612777445    2.254061748699    0.000000000000
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Anti-conformer (50 <math>\pm</math> 20 % @ 303 K)

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18 3-nitrostyrene GED experimental re structure (anti conformer)

C       0.000000000000    0.000000000000    0.000000000000
C       1.397000000000    0.000000000000    0.000000000000
C       2.088402495039    1.202385790774    0.000000000000
C       1.441990611527    2.428415022422    0.000000000000
C       0.050992730141    2.430842774179    0.000000000000
C      -0.657130297002    1.238227673474    0.000000000000
H       1.958300588500   -0.937864941956    0.000000000000
H       2.021746461782    3.352625038650    0.000000000000
H      -0.486055976314    3.383950683544    0.000000000000
H      -1.750590474042    1.272591043905    0.000000000000
C      -0.703677031173   -1.290634973879   -0.000000000000
C      -2.022961920404   -1.494871065318   -0.000000000000
H      -0.099249178559   -2.207297927742   -0.000000000000
H      -2.431010554542   -2.509923927084   -0.000000000000
H      -2.755659934367   -0.681127481421    0.000000000000
N       3.552132697585    1.174280735101    0.000000000000
O       4.103896427885    0.077220670234    0.000000000000
O       4.147478911247    2.248313735468    0.000000000000
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