C–H···S=C

R₁

R₂

B3LYP/6-311++G(3df,2p)

B3LYP-GD3/6-311++G(3df,2p)

d (Å)

φ (˚)

ρ (˚)

E (kJ/mol)

d (Å)

φ (˚)

ρ (˚)

E (kJ/mol)

NH(CH₃)

NH(CH₃)

2.75

77

145

−14.29

2.75

77

145

−27.04

NH(CH₃)

CH₃CH₂

2.76

123

167

−12.55

2.67

118

165

−22.32

CH₃CH₂

CH₃CH₂

2.83

109

163

−5.20

2.77

102

162

−16.71