Rate constant calculation for rxn C2H6 + OH = C2H5 + H2O using TST method with not tunneling correction

<TITLE>
Rate constant calculation for rxn C2H6 + OH = C2H5 + H2O 
using TST method with not tunneling correction
</TITLE>

<PRINT>
long
</PRINT>

<RATE>

TST

Temperature = (300-3000,100)

Symmetry = (6,)

</RATE>

<REACTANT>

NAME OH_BHHLYP_ccpvdz.com

FORMULA HO(2)

PHASE = (gas)

SCALING_FACTOR 1

ENERGY_LEVEL = (-75.7035441,2)

COORDINATES
        O     0.000000     0.000000     0.107730    
        H     0.000000     0.000000    -0.861841    


FREQUENCY
3821.3431    


</REACTANT>

<REACTANT>

NAME C2H6_BHHLYP_ccpvdz.com

FORMULA C2H6

PHASE = (gas)

SCALING_FACTOR 1

ENERGY_LEVEL = (-79.7698499,1)

COORDINATES
        C    -0.759356     0.000003     0.000000    
        C     0.759358     0.000000     0.000001    
        H    -1.159325    -1.001357    -0.187636    
        H    -1.159326     0.338175     0.961014    
        H    -1.159333     0.663175    -0.773373    
        H     1.159345     1.001358     0.187600    
        H     1.159316    -0.663156     0.773396    
        H     1.159313    -0.338217    -0.961004    


FREQUENCY
 326.6860     846.5061     846.6226    1050.3007    
1252.6109    1252.7937    1437.4477    1468.6508    
1527.7376    1527.9160    1530.3262    1530.6692    
3117.7315    3122.4728    3178.9439    3179.0033    
3203.1121    3203.1764    


</REACTANT>

<TS>

NAME TS_C2H6-OH_BHHLYP_ccpvdz.com

FORMULA C2H7O(2)

PHASE = (gas)

SCALING_FACTOR 1

ENERGY_LEVEL = (-155.4624879,2)

COORDINATES
          C     0.00000000     0.00000000     0.00000000    
          C     0.00000000     0.00000000     1.50496600    
          H     1.02520000     0.00000000    -0.39010200    
          H    -0.50543500    -0.88369400    -0.39933600    
          H    -0.50612700     0.88366600    -0.39751800    
          H    -1.17859300     0.02188700     1.88607200    
          H     0.43617400    -0.89312100     1.95772400    
          H     0.41400300     0.90244600     1.96022500    
          O    -2.39113100    -0.17645800     2.18768200    
          H    -2.33784600    -1.12988100     2.32289900    


FREQUENCY
-1691.9629       56.6377      126.2932      185.4424    
  420.5343      651.8287      826.8842      858.5265    
  959.3669     1059.5541     1167.4193     1261.9469    
 1299.5949     1441.2806     1481.4430     1501.4722    
 1513.3131     1520.5921     3111.8898     3159.1680    
 3183.0204     3204.4590     3238.3475     3881.3628    


</TS>