Table 3: NH4 hydrogen abstraction saddle point properties.a

Interpolated (MC) b Analytical (EC-2009) c Ab initio d

Barrier height14.6414.4814.73
  Geometry
R(N–H′)1.3231.2791.308
R(H′–HB)0.9000.8680.890
<C–H′–HB160.8180.0158.4
 Vibrational frequencies
345034443478
335033733384
205718611888
152716231566
117414971280
104710801063
650622677
629581506
1371i1602i1662i

a Energy in kcal mol−1, geometry in Å and degrees, and vibrational frequency in cm−1; b [72]; c [39]; d [39], at the CCSD(T)/cc-pVTZ level.