File: thioethanol.mop

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file content (16 lines) | stat: -rw-r--r-- 772 bytes parent folder | download | duplicates (3) 
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*   -10.744
*
 PM7
Thioethanol
 I=9.21 D=1.52 H=-11.0 HR=C&P1970 IR=OHB1956 DR=MCC1974 S=70.79 CP=17.71
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51823322 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.09915756 +1  112.5336091 +1    0.0000000 +0     2     1     0
  H     1.09923184 +1  112.4296899 +1  121.1825293 +1     2     1     3
  H     1.09914723 +1  110.7888308 +1 -119.4287680 +1     2     1     3
  H     1.10462137 +1  110.8322165 +1   61.1248829 +1     1     2     3
  H     1.10462847 +1  110.8301760 +1 -179.9380175 +1     1     2     3
  S     1.84591469 +1  108.9632469 +1  -59.4173897 +1     1     2     3
  H     1.33766764 +1   99.5727851 +1  179.7645953 +1     8     1     2