Table 1: CH5 saddle point properties.a

Fitting (ZBB3)b Analytical (CBE)c Interpolated (ZFWCZ)d Barrier height 14.78 15.01 15.03   Geometry R(C–H′) 1.409 1.390 1.399 R(H′–HB) 0.901 0.973 0.895 <H-C-H′ 102.8 106.8 103.1 <C–H′–HB 180.0 180.0 180.0   Vibrational frequencies   3289 3173 3223   3289 3173 3223   3104 3036 3073   1726 1833 1784   1434 1443 1442   1434 1443 1442   1078 1173 1115   1078 1173 1115   1062 1085 1062   440 542 522   440 542 522   1320i 1488i 1467i

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