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IV.D.1. (XII.C.1.)

Geometry Comparison

N2 (Nitrogen diatomic)


distance is atom 1 (N) to atom 2 (N)

Experimental bond length is 1.098  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.106
PM3 1.098
PM6 1.117
composite G2 1.078
G3 1.078
G3B3 1.106
G4 1.095
CBS-Q 1.076

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.134 1.083 1.083 1.089 1.078 1.078 1.078 1.070 1.070 1.071 1.067 1.067 1.067 1.077 1.067 1.066 1.078 1.067 1.066 1.077 1.066 1.078
density functional LSDA 1.189 1.118 1.118 1.123 1.110 1.110 1.110 1.099 1.099 1.104 1.094 1.094 1.096 1.109 1.095 1.094 1.109 1.095 1.094      
SVWN 1.189 1.118 1.118 1.123 1.110 1.110 1.110 1.099 1.099 1.104 1.094 1.094 1.096 1.109 1.095 1.094 1.109 1.095 1.094      
BLYP 1.199 1.127 1.127 1.132 1.118 1.118 1.118 1.108 1.108 1.112 1.103 1.103 1.105 1.117 1.103 1.102 1.117 1.103 1.102      
B1B95 1.176 1.110 1.110 1.115 1.101 1.103 1.102 1.093 1.093 1.096 1.088 1.088 1.089 1.101 1.088 1.087 1.100 1.088 1.087      
B3LYP 1.181 1.113 1.113 1.118 1.106 1.106 1.105 1.095 1.095 1.099 1.091 1.091 1.090 1.105 1.091 1.090 1.104 1.091 1.090 1.104 1.091 1.108
B3LYPultrafine 1.181 1.113 1.113 1.118 1.106 1.105 1.105 1.095 1.095 1.099 1.091 1.091 1.093 1.104 1.091 1.090 1.104 1.091 1.090      
B3PW91 1.179 1.113 1.113 1.117 1.105 1.105 1.104 1.095 1.095 1.098 1.091 1.091 1.092 1.104 1.091 1.090 1.104 1.091 1.090      
mPW1PW91 1.175 1.110 1.110 1.114 1.102 1.102 1.102 1.093 1.093 1.096 1.089 1.089 1.090 1.101 1.089 1.088 1.101 1.089 1.088      
M06-2X 1.166 1.110 1.110 1.110 1.099 1.099 1.098 1.090 1.090 1.092 1.086 1.086 1.087 1.098 1.087 1.085 1.098 1.086 1.085      
PBEPBE 1.195 1.127     1.117 1.117 1.116 1.107 1.107 1.111 1.103 1.103 1.104 1.116 1.103 1.102   1.103 1.102     1.112
PBEPBEultrafine 1.195 1.127 1.127 1.130 1.117 1.117 1.116 1.107 1.107 1.111 1.103 1.103 1.104 1.116 1.103 1.102 1.116 1.103 1.102      
PBE1PBE 1.174 1.111 1.111 1.115 1.103 1.103 1.102 1.094 1.094 1.096 1.090 1.090 1.091 1.102 1.090 1.089 1.102 1.090 1.089      
HSEh1PBE 1.175 1.111 1.111 1.115 1.102 1.102 1.102 1.093 1.093 1.096 1.089 1.089 1.090 1.101 1.090 1.089 1.102 1.089 1.088      
TPSSh         1.105   1.104               1.096              
Moller Plesset perturbation MP2 1.229 1.149 1.149 1.154 1.131 1.131 1.131 1.120 1.120 1.109 1.113 1.113 1.106 1.130 1.114 1.110 1.132 1.114 1.111 1.129 1.112 1.135
MP2=FULL 1.228 1.149 1.149 1.154 1.130 1.130 1.130 1.119 1.119 1.118 1.111 1.111 1.115 1.129 1.110 1.108 1.131 1.110 1.108 1.128 1.110  
MP3 1.176 1.109 1.109 1.115 1.106 1.106 1.105 1.095 1.095 1.096 1.090 1.090 1.091 1.105 1.090 1.086 1.107 1.090 1.087      
MP3=FULL         1.091   1.090                              
MP4 1.190 1.140 1.140 1.147 1.128 1.128 1.128 1.119 1.119 1.117 1.113 1.113 1.115 1.127 1.113 1.110 1.130 1.114 1.110      
MP4=FULL 1.190 1.140 1.140 1.147 1.128 1.128 1.128 1.118 1.118 1.116 1.111 1.111 1.114 1.127 1.110 1.108 1.129 1.109 1.108      
B2PLYP 1.194 1.124 1.124 1.130 1.114 1.114   1.104 1.104 1.106 1.099 1.099 1.101 1.113 1.100 1.098 1.114 1.100 1.098      
Configuration interaction CID 1.178 1.111 1.111 1.118 1.104 1.104 1.104 1.094 1.093 1.093 1.087 1.087 1.089 1.103 1.087 1.084 1.105 1.087 1.084      
CISD 1.178   1.113 1.120 1.106   1.105 1.095 1.095 1.095 1.089 1.089 1.091 1.105 1.089 1.085 1.106 1.089 1.086      
Quadratic configuration interaction QCISD 1.189 1.123 1.123 1.129 1.115   1.114 1.104 1.104 1.104 1.098 1.098 1.100 1.114 1.101 1.094 1.115 1.098 1.094      
QCISD(T) 1.190 1.128 1.128 1.134 1.120 1.120 1.120 1.110 1.110 1.110 1.104 1.104 1.106 1.119 1.104 1.101 1.121 1.104 1.101      
QCISD(T)=FULL         1.120   1.119             1.119 1.101 1.099 1.121 1.100 1.099 1.118 1.101  
QCISD(TQ) 1.194 1.127 1.127 1.133 1.120 1.120 1.120 1.109 1.109 1.109 1.103 1.103 1.105 1.119 1.103 1.100 1.121 1.103 1.100      
Coupled Cluster CCD 1.189 1.119 1.119 1.126 1.112 1.112 1.111 1.101 1.101 1.101 1.094 1.094 1.097 1.111 1.095 1.091 1.112 1.095 1.091      
CCSD 1.189 1.121 1.121 1.128 1.114 1.114 1.113 1.103 1.103 1.103 1.096 1.096 1.099 1.113 1.097 1.093 1.114 1.097 1.093      
CCSD=FULL 1.189 1.121 1.121 1.128 1.113 1.113 1.113 1.102 1.102 1.101 1.095 1.095 1.098 1.112 1.094 1.091 1.114 1.093 1.091      
CCSD(T) 1.190 1.127 1.127 1.133 1.120 1.120 1.120 1.109 1.109 1.109 1.103 1.103 1.105 1.119 1.104 1.100 1.121 1.104 1.100 1.118 1.102  
CCSD(T)=FULL 1.190 1.127 1.127 1.133 1.119 1.119 1.119 1.109 1.109 1.107 1.102 1.102 1.105 1.118 1.101 1.098 1.120 1.100 1.098 1.117 1.101  

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.116 1.104 1.105 1.081 1.100 1.100
density functional LSDA 1.161 1.143 1.149 1.122 1.138 1.138
SVWN 1.161 1.143 1.149 1.122 1.138 1.138
BLYP 1.163 1.144 1.151 1.122 1.149 1.149
B1B95 1.145 1.130 1.131 1.106 1.127 1.127
B3LYP 1.149 1.132 1.138 1.110 1.133 1.134
B3LYPultrafine 1.149 1.132 1.138 1.110 1.133 1.134
B3PW91 1.146 1.131 1.135 1.109 1.131 1.131
mPW1PW91 1.143 1.128 1.132 1.106 1.128 1.128
M06-2X 1.137 1.124 1.124 1.100 1.124 1.124
PBEPBE 1.160 1.142 1.149 1.121 1.145 1.146
PBEPBEultrafine 1.160 1.142 1.149 1.121 1.145 1.146
PBE1PBE 1.144 1.128 1.133 1.107 1.128 1.128
HSEh1PBE 1.144 1.129 1.133 1.107 1.128 1.128
Moller Plesset perturbation MP2 1.196 1.160 1.181 1.138 1.176 1.175
MP2=FULL 1.196 1.160 1.181 1.138 1.175 1.175
MP3 1.149 1.134 1.134 1.111 1.129 1.129
MP4 1.182 1.155 1.172 1.134 1.165 1.165
MP4=FULL 1.182 1.155 1.172 1.134 1.165 1.165
B2PLYP 1.164 1.141 1.152 1.119 1.147 1.147
Configuration interaction CID 1.152 1.131 1.138 1.109 1.133 1.133
CISD 1.154 1.133 1.140 1.110 1.135 1.135
Quadratic configuration interaction QCISD 1.165 1.142 1.151 1.120 1.146 1.145
QCISD(T) 1.169 1.148 1.156 1.126 1.150 1.150
QCISD(TQ) 1.170 1.148 1.156 1.126 1.150 1.150
Coupled Cluster CCD 1.162 1.139 1.148 1.117 1.142 1.142
CCSD 1.164 1.141 1.150 1.119 1.144 1.144
CCSD=FULL 1.164 1.141 1.150 1.119 1.144 1.144
CCSD(T) 1.169 1.147 1.156 1.126 1.150 1.150
CCSD(T)=FULL 1.169 1.147 1.156 1.126 1.150 1.149
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.