Table 1: CH5 saddle point properties.a

Fitting (ZBB3)bAnalytical (CBE)cInterpolated (ZFWCZ)d

Barrier height14.7815.0115.03
  Geometry
R(C–H′)1.4091.3901.399
R(H′–HB)0.9010.9730.895
<H-C-H′102.8106.8103.1
<C–H′–HB180.0180.0180.0
  Vibrational frequencies
328931733223
328931733223
310430363073
172618331784
143414431442
143414431442
107811731115
107811731115
106210851062
440542522
440542522
1320i1488i1467i

a Energy in kcal mol−1, geometry in Å and degrees, and vibrational frequency in cm−1; b [55]; c [41]; d [18].