IV.A.4. (XIV.F.) 
Relative enthalpies of isomers  Comparison of 0K enthalpies (kJ mol^{1})
Isomers of CH_{2}N_{2}
2015 06 30 15:39index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  HNCNH  151519  diiminomethane  
b  CH_{2}NN  157222  diazirine  
c  CH_{2}NN  334883  diazomethane  0.0  
d  NH_{2}CN  420042  cyanamide 
composite  G1  117.4 a 0.0 c 133.9 d 

G2MP2  118.4 a 0.0 c 131.3 d 

G2  118.4 a 49.1 b 0.0 c 132.4 d 

G3  119.4 a 56.7 b 0.0 c 133.9 d 

G3B3  NC NC 

G3MP2  118.9 a 0.0 c 132.3 d 

CBSQ  116.4 a 58.9 b 0.0 c 127.6 d 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  

hartree fock  HF  68.9 a 59.2 b 0.0 c 195.0 d 
156.5 a 127.8 b 0.0 c 227.2 d 
156.5 a 127.8 b 0.0 c 227.2 d 
135.1 a 129.4 b 0.0 c 201.4 d 
132.3 a 26.3 b 0.0 c 163.4 d 
145.2 a 27.6 b 0.0 c 174.3 d 
146.2 a 33.1 b 0.0 c 175.1 d 
135.8 a 33.1 b 0.0 c 169.9 d 
147.5 a 34.8 b 0.0 c 176.6 d 
145.2 a 33.9 b 0.0 c 167.5 d 
0.0 c 170.2 d 
142.9 a 40.8 b 0.0 c 175.6 d 
139.7 a 32.0 b 0.0 c 167.5 d 
144.6 a 41.2 b 0.0 c 167.4 d 
NC NC 
152.7 a 30.2 b 0.0 c 173.2 d 
NC NC NC 
density functional  LSDA  52.8 a 27.1 b 0.0 c 83.7 d 
128.2 a 131.7 b 0.0 c 135.2 d 
128.2 a 131.7 b 0.0 c 135.2 d 
107.4 a 131.7 b 0.0 c 112.4 d 
98.6 a 59.1 b 0.0 c 82.7 d 
109.8 a 60.6 b 0.0 c 91.7 d 
115.5 a 63.2 b 0.0 c 99.2 d 
109.9 a 71.7 b 0.0 c 96.0 d 
120.6 a 73.7 b 0.0 c 105.1 d 
113.9 a 67.0 b 0.0 c 93.1 d 
105.9 a 66.3 b 0.0 c 87.6 d 
120.4 a 76.2 b 0.0 c 98.6 d 
123.6 a 64.2 b 0.0 c 101.7 d 

SVWN  131.7 b 0.0 c 135.2 d 
59.1 b 0.0 c 82.7 d 
63.1 b 0.0 c 99.2 d 
118.5 a 77.8 b 0.0 c 102.7 d 

BLYP  44.3 a 31.4 b 0.0 c 80.3 d 
110.3 a 118.8 b 0.0 c 127.5 d 
110.3 a 118.8 b 0.0 c 127.5 d 
90.4 a 125.7 b 0.0 c 104.9 d 
89.1 a 63.9 b 0.0 c 81.1 d 
99.8 a 65.3 b 0.0 c 90.0 d 
106.5 a 69.0 b 0.0 c 97.8 d 
99.1 a 76.3 b 0.0 c 94.1 d 
108.7 a 77.7 b 0.0 c 99.9 d 
105.4 a 72.4 b 0.0 c 91.5 d 
NC NC NC 
110.0 a 81.8 b 0.0 c 97.9 d 

B1B95  53.2 a 46.5 b 0.0 c 109.4 d 
126.0 a 114.3 b 0.0 c 148.1 d 
126.0 a 114.3 b 0.0 c 148.1 d 
104.0 a 117.7 b 0.0 c 122.2 d 
100.9 a 39.3 b 0.0 c 93.4 d 
112.5 a 40.8 b 0.0 c 111.0 d 
116.6 a 44.3 b 0.0 c 115.9 d 
107.8 a 48.9 b 0.0 c 127.7 d 
118.7 a 50.7 b 0.0 c 117.5 d 
116.1 a 47.2 b 0.0 c 109.9 d 
108.0 a 46.0 b 0.0 c 106.4 d 
118.4 a 54.8 b 0.0 c 104.7 d 
123.6 a 44.2 b 0.0 c 109.1 d 
132.9 a 52.7 b 0.0 c 117.6 d 

B3LYP  NC NC NC 
NC NC NC 
122.9 a 122.0 b 0.0 c 152.3 d 
102.9 a 125.4 b 0.0 c 129.1 d 
100.6 a 53.6 b 0.0 c 101.3 d 
112.0 a 54.9 b 0.0 c 110.6 d 
117.3 a 59.0 b 0.0 c 116.8 d 
109.4 a 65.4 b 0.0 c 112.8 d 
119.6 a 67.0 b 0.0 c 118.9 d 
116.3 a 62.5 b 0.0 c 110.0 d 
118.2 a 72.2 b 0.0 c 119.3 d 
107.0 a 61.1 b 0.0 c 106.4 d 
120.1 a 71.7 b 0.0 c 115.3 d 
124.8 a 60.0 b 0.0 c 119.1 d 
123.9 a 71.4 b 0.0 c 117.4 d 

B3LYPultrafine  100.6 a 53.6 b 0.0 c 101.3 d 
0.0 c 116.8 d 
0.0 c 115.3 d 
123.9 a 71.4 b 0.0 c 117.4 d 

B3PW91  53.9 a 43.6 b 0.0 c 107.3 d 
128.1 a 117.0 b 0.0 c 155.9 d 
128.1 a 117.0 b 0.0 c 155.9 d 
105.2 a 120.4 b 0.0 c 130.9 d 
102.1 a 45.4 b 0.0 c 101.2 d 
113.8 a 46.9 b 0.0 c 110.7 d 
117.6 a 50.2 b 0.0 c 115.5 d 
109.6 a 55.5 b 0.0 c 110.8 d 
120.6 a 57.3 b 0.0 c 117.3 d 
117.7 a 52.9 b 0.0 c 109.9 d 
109.1 a 51.9 b 0.0 c 105.7 d 
120.3 a 61.5 b 0.0 c 113.2 d 

mPW1PW91  56.2 a 47.3 b 0.0 c 114.0 d 
131.2 a 115.5 b 0.0 c 161.7 d 
131.2 a 115.5 b 0.0 c 162.0 d 
107.6 a 118.5 b 0.0 c 136.4 d 
104.4 a 41.3 b 0.0 c 105.4 d 
116.3 a 42.8 b 0.0 c 115.2 d 
120.1 a 46.4 b 0.0 c 119.8 d 
111.5 a 51.0 b 0.0 c 114.7 d 
122.7 a 52.8 b 0.0 c 121.4 d 
120.1 a 48.6 b 0.0 c 113.9 d 
111.6 a 47.6 b 0.0 c 109.9 d 
122.3 a 57.3 b 0.0 c 116.8 d 

M062X  105.6 a 28.3 b 0.0 c 119.4 d 
28.3 b 0.0 c 119.4 d 

PBEPBE  47.7 a 38.2 b 0.0 c 81.1 d 
115.6 a 112.7 b 0.0 c 130.7 d 
115.6 a 112.7 b 0.0 c 130.7 d 
93.0 a 120.1 b 0.0 c 106.4 d 
90.1 a 53.0 b 0.0 c 79.5 d 
101.5 a 54.4 b 0.0 c 88.9 d 
106.7 a 57.7 b 0.0 c 95.4 d 
98.7 a 63.4 b 0.0 c 90.5 d 
109.4 a 65.0 b 0.0 c 97.0 d 
106.4 a 59.6 b 0.0 c 89.8 d 
97.3 a 60.1 b 0.0 c 84.9 d 
110.4 a 68.5 b 0.0 c 94.9 d 

PBEPBEultrafine  53.0 b 0.0 c 79.5 d 

PBE1PBE  39.7 b 0.0 c 104.0 d 

HSEh1PBE  118.4 b 0.0 c 244.0 d 
46.6 b 0.0 c 188.3 d 
51.7 b 0.0 c 202.5 d 
62.5 b 0.0 c 199.4 d 

TPSSh  90.1 a 41.3 b 0.0 c 87.3 d 
105.1 a 46.2 b 0.0 c 101.0 d 
103.6 a 48.0 b 0.0 c 94.9 d 
106.9 a 56.7 b 0.0 c 98.7 d 

wB97XD  132.2 a 111.4 b 0.0 c 169.5 d 
107.4 a 34.3 b 0.0 c 114.5 d 
125.2 a 46.2 b 0.0 c 130.0 d 
123.5 a 50.5 b 0.0 c 124.1 d 
126.7 a 49.9 b 0.0 c 126.1 d 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  
Moller Plesset perturbation  MP2  42.1 a 83.7 b 0.0 c 181.6 d 
119.1 a 93.0 b 0.0 c 183.0 d 
119.1 a 93.0 b 0.0 c 183.0 d 
106.0 a 99.9 b 0.0 c 167.7 d 
101.1 a 31.6 b 0.0 c 129.1 d 
111.4 a 30.5 b 0.0 c 137.7 d 
NC NC 
99.7 a 39.3 b 0.0 c 130.3 d 
114.1 a 37.0 b 0.0 c 139.4 d 
116.5 a 41.7 b 0.0 c 133.6 d 
110.9 a 45.3 b 0.0 c 137.5 d 
104.0 a 37.1 b 0.0 c 130.6 d 
45.7 b 0.0 c 134.6 d 
123.5 a 0.0 c 140.4 d 
46.4 b 0.0 c 136.9 d 

MP2=FULL  42.0 a 83.5 b 0.0 c 181.4 d 
118.8 a 93.4 b 0.0 c 182.6 d 
118.8 a 93.4 b 0.0 c 182.6 d 
105.7 a 100.3 b 0.0 c 167.5 d 
101.9 a 32.9 b 0.0 c 129.6 d 
112.1 a 32.0 b 0.0 c 138.1 d 
114.9 a 36.8 b 0.0 c 139.9 d 
102.8 a 37.7 b 0.0 c 133.2 d 
114.4 a 38.0 b 0.0 c 139.5 d 
120.2 a 43.5 b 0.0 c 136.6 d 
103.9 a 38.3 b 0.0 c 130.1 d 
117.4 a 48.5 b 0.0 c 133.3 d 
NC NC 
NC NC 

MP3  1313.1 a 1186.2 b 0.0 c 1340.9 d 

MP3=FULL  110.8 a 18.3 b 0.0 c 138.4 d 
121.5 a 23.3 b 0.0 c 146.7 d 

MP4  0.0 c 142.7 d 
119.5 a 98.0 b 0.0 c 165.5 d 
98.8 a 32.4 b 0.0 c 120.4 d 
108.2 a 37.9 b 0.0 c 128.4 d 
0.0 c 125.8 d 

B2PLYP  48.4 b 0.0 c 111.4 d 
118.4 a 64.5 b 0.0 c 122.0 d 

B2PLYP=FULLultrafine  0.0 c 129.7 d 

Configuration interaction  CID  125.1 a 104.2 b 0.0 c 194.1 d 
NC NC NC 
NC NC NC 
115.4 a 19.3 b 0.0 c 145.3 d 
NC NC NC 
0.0 c 149.6 d 

CISD  123.8 a 109.1 b 0.0 c 188.7 d 
NC NC NC 
NC NC NC 
114.2 a 22.5 b 0.0 c 142.4 d 
NC NC NC 
0.0 c 147.4 d 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  
Quadratic configuration interaction  QCISD  0.0 c 151.4 d 
110.7 a 105.7 b 0.0 c 173.5 d 
NC NC NC 
94.8 a 112.5 b 0.0 c 155.4 d 
103.8 a 26.5 b 0.0 c 131.9 d 
112.1 a 26.2 b 0.0 c 138.9 d 
115.1 a 30.2 b 0.0 c 141.8 d 
103.2 a 32.3 b 0.0 c 134.1 d 
0.0 c 140.4 d 
0.0 c 136.7 d 
104.8 a 31.9 b 0.0 c 130.9 d 
0.0 c 138.6 d 

QCISD(T)  97.7 a 29.0 b 0.0 c 121.3 d 
0.0 c 131.0 d 

Coupled Cluster  CCD  0.0 c 183.7 d 
115.3 a 93.0 b 0.0 c 187.5 d 
NC NC NC 
101.8 a 96.8 b 0.0 c 170.3 d 
107.4 a 16.3 b 0.0 c 140.8 d 
115.2 a 16.3 b 0.0 c 147.0 d 
118.0 a 21.4 b 0.0 c 149.1 d 
105.9 a 23.5 b 0.0 c 142.1 d 
0.0 c 147.7 d 
0.0 c 143.8 d 
106.9 a 23.0 b 0.0 c 138.2 d 
0.0 c 145.0 d 

CCSD  0.0 c 133.2 d 

CCSD(T)  53.4 a 76.6 b 0.0 c 121.9 d 
0.0 c 131.6 d 
99.7 a 33.2 b 0.0 c 117.6 d 
115.1 a 40.4 b 0.0 c 129.1 d 
118.5 a 32.9 b 0.0 c 131.4 d 
120.3 a 40.8 b 0.0 c 132.2 d 

CCSD(T)=FULL  0.0 c 121.4 d 
0.0 c 117.5 d 
NC NC 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  136.1 a 97.0 b 0.0 c 203.3 d 
145.0 a 4.2 b 0.0 c 173.3 d 
135.4 a 98.2 b 0.0 c 204.9 d 
137.0 a 22.7 b 0.0 c 169.6 d 
137.0 a 120.6 b 0.0 c 201.2 d 
137.1 a 120.2 b 0.0 c 201.3 d 
density functional  B1B95  0.0 c 137.5 d 

B3LYP  105.4 a 97.9 b 0.0 c 132.8 d 
114.1 a 35.9 b 0.0 c 113.7 d 
104.3 a 99.3 b 0.0 c 134.7 d 
110.0 a 49.0 b 0.0 c 112.8 d 
104.6 a 120.7 b 0.0 c 128.7 d 
104.4 a 120.1 b 0.0 c 128.6 d 

Moller Plesset perturbation  MP2  108.2 a 60.9 b 0.0 c 172.2 d 
114.2 a 6.6 b 0.0 c 141.6 d 
107.5 a 61.9 b 0.0 c 174.0 d 
105.3 a 20.8 b 0.0 c 134.9 d 
108.8 a 90.5 b 0.0 c 170.0 d 
108.3 a 89.6 b 0.0 c 169.7 d 
ccpVTZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// B3LYP/631G*  0.0 c 136.3 d 

MP2FC// MP2FC/631G*  123.3 a 0.0 c 136.8 d 

Coupled Cluster  CCSD(T)// B3LYP/631G*  0.0 c 130.9 d 

CCSD// MP2FC/631G*  124.5 a 0.0 c 140.8 d 

CCSD(T)// MP2FC/631G*  119.8 a 0.0 c 130.8 d 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.