Bond lengths C

C-O bond length C-C bond length C-O-C bond angle... 

BoiulAnglo Angles Arouncl Bond Length C=E Bond (dee.) Mldeu.l (A) Length(A) ReL... 

Calculated using r2,3 = 1.80 A, this being the value obtained by both methods of calculation. Input parameters bond lengths, C-H 1.10 and C-C 1.54 A bond angles 109.5°, dihedral angles, 0° and 120°. From Refs. 87 and 88. 

Figure 43. Probability density of the wavepacket after 30 fs of field-free propagation of the accelerated wavepacket as a function of (a) proton coordinate, (b) N=C bond length, (c) proton momentum, and (d) N=C bond momentum. Taken from Ref. [41].

Hence, we conclude that the nonequilibrium solvation free energy surface for the BuCl Sa/I reaction system in a two VB state framework would be well described as a function of the bond length C-Cl (assuming the geometry of the Bu group is fixed) and of the natural solvent coordinates s3. The natural solvent coordinates Si and s2, on the other hand, would assume their equilibrium value at the given nuclear configuration. Indeed,... 

Calculations of the geometry of 106 have been reported by a number of groups238"243. The most accurate data are those from the calculations of Kraka and Cremer based on MP2/DZ+P and CCSD(T)/DZ+P calculations238. The C(l)-C(6) distance in the latter work was found to be 1.572 A, which is clearly longer than the value found for cyclopropane. The C(l)—C(6) bond order is significantly smaller than 1, indicating a partial bond between these atoms. 7t-Electron delocalization, as reflected by the ratio of calculated bond lengths [C(l)—C(2) 1.461, C(2)—C(3) 1.357, C(3)—C(4) 1.446 A], appeared to be... 

Because of the special bonding conditions (short bonding length) c-BN and diamond exhibit high hardness. Both materials are insulators because of missing 7r-bonds. The high thermal conductivity is caused by phonons and not by electrons like in metals. 

The stabilities of benzoselenete 5 and the o-quinoid form 6 were calculated and compared. With the geometry optimization of the 6-31G basis set, the benzoselenete 5 is calculated to be 58.41 kj mol-1 (13.96 kcalmoF1) more stable than the o-quinoid form 6 in the ground-state SO. Bond lengths (C=Se) of the calculated value are quite similar to the observed X-ray crystallographic data <2001JA7166, 2001HCA1578>. 

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