File: ethane.mop

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  SYMMETRY NOLOG
Ethane
 I=12.0 IR=LLNBS82 HR=NIST H=-20.04,0.12 TYPE=1
  C         0.00000000  0    0.0000000  0    0.0000000  0                     -0.4904
  C         1.52801084  1    0.0000000  0    0.0000000  0    1    0    0      -0.4904
  H         1.08811428  1  111.3738338  1    0.0000000  0    2    1    0       0.1635
  H         1.08811428  0  111.3738338  0  120.0000000  0    2    1    3       0.1635
  H         1.08811428  0  111.3738338  0 -120.0000000  0    2    1    3       0.1635
  H         1.08811428  0  111.3738338  0   60.0000000  0    1    2    3       0.1635
  H         1.08811428  0  111.3738338  0  180.0000000  0    1    2    3       0.1635
  H         1.08811428  0  111.3738338  0  -60.0000000  0    1    2    3       0.1635
 
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