A Quantum Chemical Approach for the Characterization of …
105
Table 1
Interatomic distances, r (Å), angles among three atoms, A (in degrees), and dihedral angles, D (in degrees), in the optimized geometries of propylene
oxide, calculated at various levels of theory and compared with experimental reference data
Methods
r(C1C2)
r(C2C3)
r(C1O)
r(C2O)
r(C2H)
r(C1H)
r(C3H)
CBS-G3
1.47
1.51
1.43
1.43
1.09
1.09
1.09
G2
1.46
1.50
1.44
1.44
1.09
1.09
1.09
G3B3
1.47
1.51
1.43
1.43
1.09
1.09
1.10
G3
1.46
1.50
1.44
1.44
1.09
1.09
1.09
Ref. [25]
1.471
1.513
1.436
1.082
1.09
Methods
A(C2C1C3)
A(OC1C3)
A(HC1C2)
A(HC2H)
A(HC3H)
D(HC1C2H)
D(HC2C1C3)
D(OC1C3H)
D(HC1C3H)
CBS-G3
122.4
116.5
117.2
115.3
108.7
−154.1
152.8
−43.7
−60.8
G2
121.9
115.9
117.3
115.4
108.9
−154.3
153.4
−43.9
−61.0
G3B3
122.4
116.6
117.2
115.0
108.7
−154.1
152.7
−44.1
−61.2
G3
121.9
115.9
117.3
115.4
108.9
−154.3
153.4
−43.9
−61.0
Ref. [25]
120.95
116.25
109.5