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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of CH2N2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HNCNH 151519 diiminomethane   sketch of diiminomethane
b CH2N2 157222 diazirine   sketch of diazirine
c NH2CN 420042 cyanamide 0.0 sketch of cyanamide
d CH2NN 334883 diazomethane 72.0 sketch of diazomethane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 c
PM3 -56.4 a
128.6 b
0.0 c
0.4 d
PM6
91.1 b
0.0 c
-68.4 d
composite G1 -80.4 a
87.8 b
0.0 c
37.2 d
G2MP2 -84.0 a
82.2 b
0.0 c
34.5 d
G2 -83.0 a
65.0 b
0.0 c
35.6 d
G3 -82.5 a
74.0 b
0.0 c
37.1 d
G3B3 -77.9 a
75.3 b
0.0 c
42.2 d
G3MP2 -83.5 a
89.6 b
0.0 c
35.5 d
G4 -77.4 a
68.0 b
0.0 c
38.2 d
CBS-Q 11.4 a
167.3 b
0.0 c
38.4 d

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF   a
  b
  d
70.4 a
353.5 b
0.0 c
226.6 d
70.4 a
353.5 b
0.0 c
226.6 d
-30.7 a
232.4 b
0.0 c
104.1 d
    a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
20.6 a
0.0 c
170.2 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
21.3 a
0.0 c
  a
  b
  d
  a
  b
NC
NC

NC

NC
NC   a
  b
  d
density functional LSDA   a 7.1 a
0.0 c
7.1 a
0.0 c
-83.4 a
0.0 c
  a
  b
  a   a   a   a   a       a   a     a              
BLYP   a
  b
  d
16.7 a
244.8 b
0.0 c
127.2 d
16.7 a
244.8 b
0.0 c
127.2 d
-72.4 a
142.2 b
0.0 c
17.9 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a   a
  b
  a
  b
  d
  NC NC  
NC
    NC NC
B1B95   a
  b
  d
22.0 a
261.1 b
0.0 c
147.8 d
22.0 a
261.0 b
0.0 c
147.8 d
18.1 a
238.2 b
0.0 c
121.8 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC
NC
  a   a
  b
  d
  a
  b
  d
    a
  b
  d
  a
  b
  d
 
NC
    NC NC
B3LYP   a
  b
29.1 a
272.8 b
0.0 c
29.1 a
272.8 b
0.0 c
151.9 d
-63.7 a
163.0 b
0.0 c
38.9 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a
  b
  d
  a
  b
  d
NC
NC
    NC NC
B3LYPultrafine   29.1 a
0.0 c
      a
  b
  d
  a   a
  d
  a   NC NC   a   a   a
  d
    a   a
  b
  d
        NC NC
B3PW91   a
  b
  d
27.6 a
271.5 b
0.0 c
155.6 d
27.6 a
271.5 b
0.0 c
155.6 d
-64.8 a
159.2 b
0.0 c
40.0 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a   a
  b
  d
  a
  b
  d
  NC NC  
NC
    NC NC
mPW1PW91   a
  b
  d
30.4 a
275.8 b
0.0 c
161.4 d
30.4 a
275.8 b
0.0 c
161.4 d
-62.7 a
161.9 b
0.0 c
44.5 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a   a
  b
  d
  a
  b
  d
    a   a  
NC
    NC NC
M06-2X   a 46.2 a
0.0 c
-44.2 a
195.4 b
0.0 c
89.6 d
43.5 a
0.0 c
  a
  b
  d
  a   a   a   a   a   a   a   a   a     a   a         NC NC
PBEPBE   a
  b
  d
14.8 a
241.9 b
0.0 c
130.5 d
14.8 a
241.9 b
0.0 c
130.5 d
-74.5 a
137.1 b
0.0 c
18.4 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a   a
  b
  d
  a
  b
  d
    a   a  
NC
    NC NC
PBEPBEultrafine   14.8 a
0.0 c
      a
  b
  d
  a   a   a   NC NC   a   a   a     a   a         NC NC
PBE1PBE   a 30.1 a
0.0 c
30.1 a
0.0 c
28.0 a
0.0 c
  a
  b
  d
  a   a   a   a   a NC   a   a   a     a   a         NC NC
HSEh1PBE   a -61.1 a
0.0 c
29.3 a
0.0 c
27.2 a
0.0 c
  a   a   a   a   a   a NC   a   a   a     a   a         NC NC
TPSSh NC 24.8 a
0.0 c
24.8 a
0.0 c
22.9 a
0.0 c
  a
  b
  d
  a   a
  b
  d
  a NC   a
  b
  d
NC   a   a   a
  b
  d
NC   a   a NC       NC NC
wB97X-D NC NC -53.4 a
188.7 b
0.0 c
78.4 d
NC   a
  b
  d
NC   a
  b
  d
NC   a
  b
  d
NC NC   a
  b
  d
  a
  b
  d
  a
  b
  d
NC NC   a
  b
  d
NC       NC NC
B97D3 NC -70.9 a
164.7 b
0.0 c
45.8 d
NC NC   a
  b
  d
NC   a
  b
  d
NC   a
  b
  d
NC   a
  b
  d
  a
  b
  d
NC   a
  b
  d
NC NC   a
  b
  d
NC       NC   a
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   a
  b
  d
62.4 a
273.7 b
0.0 c
182.3 d
62.4 a
273.7 b
0.0 c
182.3 d
-27.2 a
177.4 b
0.0 c
79.7 d
  a
  b
  a
  b
  d
  a
  b
  a
  b
  a
  b
  d
  a
  b
  d
NC   a
  b
  a
  b
  d
  NC   a
  d
  a
  b
  d
NC
NC

NC

NC
NC NC
MP2=FULL   a
  b
  d
62.4 a
273.8 b
0.0 c
182.0 d
62.4 a
273.8 b
0.0 c
182.0 d
-27.2 a
177.5 b
0.0 c
79.4 d
  a
  b
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
NC   a   a
  b
  d
  a
  b
  d
NC   a   a
  b
NC
NC

NC

NC
NC NC
MP3           a
  b
  d
    a       NC   a   a   a               NC NC
MP3=FULL   NC NC NC   a
  b
  d
NC   a
  b
  d
NC NC NC NC   a   a   a   NC NC         NC  
MP4
0.0 c
144.4 d
44.6 a
261.3 b
0.0 c
164.4 d
      a
  b
  d
        a
  b
  d

0.0 c
126.4 d
NC   a   a   a     a   a         NC NC
MP4=FULL   44.5 a
0.0 c
      a         a   NC     a   a     a   a         NC NC
B2PLYP   a 40.3 a
0.0 c
40.3 a
0.0 c
38.1 a
0.0 c
  a
  b
  d
  a   a   a   a   a NC   a   a   a
  b
  d
    a   a         NC NC
B2PLYP=FULL   a 40.3 a
0.0 c
40.3 a
0.0 c
38.1 a
0.0 c
  a   a   a   a   a   a NC   a   a   a     a   a         NC NC
Configuration interaction CID   68.1 a
296.3 b
0.0 c
193.2 d
68.1 a
296.3 b
0.0 c
64.4 a
278.8 b
0.0 c
  a
  b
  d
      a
  b
 
0.0 c
149.7 d
NC   NC NC               NC NC
CISD   64.0 a
295.8 b
0.0 c
187.8 d
64.0 a
295.8 b
0.0 c
61.0 a
279.2 b
0.0 c
  a
  b
  d
      a
  b
 
0.0 c
147.5 d
NC   NC NC               NC  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD
0.0 c
152.2 d
61.6 a
277.0 b
0.0 c
172.4 d
61.6 a
277.0 b
0.0 c
-28.6 a
177.4 b
0.0 c
66.4 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  d
  a
  d
NC   a   a
  b
  d
  a
  d
    a   a  
NC
    NC NC
QCISD(T)           a
  b
  d
    NC
0.0 c
131.7 d
  NC   a   a   a     a   a         NC NC
QCISD(T)=FULL           a     a       NC     a   a NC   a   a NC       NC NC
Coupled Cluster CCD
0.0 c
184.5 d
70.8 a
278.1 b
0.0 c
186.3 d
70.8 a
278.1 b
0.0 c
-21.4 a
175.9 b
0.0 c
80.6 d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  b
  d
  a
  d
  a
  d
NC   a   a
  b
  d
  a
  d
    a   a  
NC
    NC NC
CCSD           a
  d
NC NC NC NC
NC
NC NC   a   a   a NC   a   a         NC NC
CCSD=FULL           a         NC NC   a   a   a     a   a         NC  
CCSD(T)           a
  b
  d
NC NC NC 22.2 a
0.0 c
132.3 d
NC NC   a   a
  b
  d
  a
  b
  d
NC   a
  b
  d
  a
  b
  d
NC  
NC

NC
NC NC
CCSD(T)=FULL           a
  d
          NC   a   a
  d
  a NC   a   a
  b
NC  
NC

NC
NC NC
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 67.0 a
298.6 b
0.0 c
202.8 d
  a
  b
  d
69.1 a
301.2 b
0.0 c
204.2 d
  a
  b
  d
64.1 a
320.3 b
0.0 c
200.7 d
64.1 a
320.0 b
0.0 c
200.9 d
      a
  b
  d
density functional BLYP                 NC
B1B95
0.0 c
137.0 d

-69623.1 d
            NC
B3LYP 27.2 a
229.0 b
0.0 c
132.3 d
  a
  b
  d
30.0 a
232.2 b
0.0 c
134.2 d
  a
  b
  d
24.0 a
247.8 b
0.0 c
128.2 d
24.0 a
247.0 b
0.0 c
128.1 d
      a
  b
  d
B3LYPultrafine                 NC
B3PW91                 NC
mPW1PW91                 NC
M06-2X                 NC
PBEPBE                   a
  b
  d
PBEPBEultrafine                 NC
PBE1PBE                 NC
HSEh1PBE                 NC
TPSSh                 NC
wB97X-D -69667.6 a -69819.1 a -69686.2 a -69848.9 a NC NC     NC
B97D3                 NC
Moller Plesset perturbation MP2 62.7 a
230.6 b
0.0 c
171.6 d
  a
  b
  d
64.4 a
232.7 b
0.0 c
172.6 d
  a
  b
  d
60.1 a
258.3 b
0.0 c
170.4 d
60.3 a
257.0 b
0.0 c
170.2 d
      a
  b
  d
MP2=FULL                 NC
MP3                 NC
MP3=FULL                 NC
MP4=FULL                 NC
B2PLYP                 NC
B2PLYP=FULL                 NC
Configuration interaction CID                 NC
CISD                 NC
Quadratic configuration interaction QCISD                 NC
QCISD(T)=FULL                 NC
Coupled Cluster CCD                 NC
CCSD                 NC
CCSD=FULL                 NC
CCSD(T)                 NC
CCSD(T)=FULL                 NC
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) 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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.