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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of CH2N2

17 10 10 15 39
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 CH2NN 334883 diazomethane 0.0 sketch of diazomethane
d NH2CN 420042 cyanamide   sketch of cyanamide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 NC
NC
G3 NC
NC
G3B3 NC
NC
CBS-Q NC
NC

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-pCVTZ daug-cc-pVTZ
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
-149.3 a
0.0 c
-170.2 d
-142.7 a
41.4 b
0.0 c
-174.9 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
  -147.6 a
40.9 b
0.0 c
-168.7 d
density functional LSDA   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
        NC
NC
NC
NC
  NC
NC
     
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
-113.7 a
0.0 c
  -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
72.3 b
0.0 c
-119.1 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   NC
NC
    -100.6 a
53.6 b
0.0 c
-101.3 d
  -117.3 a
0.0 c
-116.8 d
            -120.1 a
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
-110.9 d
-120.6 a
57.3 b
0.0 c
-117.4 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
-161.7 d
-107.6 a
118.7 b
0.0 c
-136.1 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
-114.0 d
    -111.6 a
47.7 b
0.0 c
-109.9 d
-122.3 a
57.3 b
0.0 c
-116.8 d
         
M06-2X   NC
NC
-134.2 a
106.8 b
0.0 c
-180.5 d
NC
NC
-105.6 a
28.3 b
0.0 c
-119.4 d
          -129.0 a
42.2 b
0.0 c
-133.7 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   NC
NC
    -90.1 a
53.0 b
0.0 c
-79.5 d
                           
PBE1PBE   NC
NC
NC
NC
NC
NC
-103.6 a
39.7 b
0.0 c
-104.0 d
                           
HSEh1PBE   NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
            NC
NC
         
TPSSh   NC
NC
NC
NC
NC
NC
-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
         
wB97X-D     -132.1 a
111.4 b
0.0 c
-169.6 d
  -107.5 a
34.3 b
0.0 c
-114.5 d
  -123.2 a
38.9 b
0.0 c
-128.8 d
  -125.2 a
46.2 b
0.0 c
-130.0 d
    -121.6 a
51.1 b
0.0 c
-129.1 d
-124.7 a
38.9 b
0.0 c
-128.8 d
-123.6 a
50.5 b
0.0 c
-124.1 d
    -126.8 a
49.9 b
0.0 c
-126.1 d
   
B97D3   -116.6 a
120.1 b
0.0 c
-133.3 d
    -91.5 a
59.3 b
0.0 c
-82.3 d
  -107.4 a
64.1 b
0.0 c
-97.3 d
  -109.2 a
70.6 b
0.0 c
-98.2 d
  -115.5 a
72.9 b
0.0 c
-99.7 d
-108.2 a
76.5 b
0.0 c
-99.0 d
  -109.7 a
75.2 b
0.0 c
-95.5 d
    -113.5 a
74.8 b
0.0 c
-97.9 d
  -113.5 a
74.9 b
0.0 c
-97.9 d
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-pCVTZ daug-cc-pVTZ
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
-167.8 d
NC
NC
NC
-111.4 a
30.5 b
0.0 c
-137.7 d
NC
NC
NC
NC
NC
-114.1 a
37.0 b
0.0 c
-139.4 d
-116.5 a
41.7 b
0.0 c
-133.7 d
  NC
NC
NC
-104.0 a
37.1 b
0.0 c
-130.6 d
-117.6 a
45.8 b
0.0 c
-134.6 d
  -123.5 a
0.0 c
-140.4 d
-123.4 a
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
NC
NC
NC
-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
   
MP3         -1313.2 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
                 
MP4=FULL   NC
NC
                                 
B2PLYP   NC
NC
NC
NC
NC
NC
-100.4 a
48.4 b
0.0 c
-111.4 d
                -118.4 a
64.5 b
0.0 c
-122.0 d
    -122.8 a
64.5 b
0.0 c
-124.1 d
   
B2PLYP=FULL   NC
NC
NC
NC
NC
NC
                             
B2PLYP=FULLultrafine         -100.6 a
48.8 b
0.0 c
-111.5 d
              -105.2 a
56.0 b
0.0 c
-114.5 d
-118.2 a
65.3 b
0.0 c
-121.6 d
    -123.0 a
65.1 b
0.0 c
-122.6 a
65.3 b
0.0 c
 
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
 
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
 
0.0 c
-147.4 d
                 
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-pCVTZ daug-cc-pVTZ
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
-103.3 a
32.3 b
0.0 c
-134.1 d
-114.3 a
0.0 c
-140.4 d
-118.9 a
0.0 c
-136.7 d
    -104.8 a
31.9 b
0.0 c
-130.9 d
-120.2 a
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
-183.8 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
-142.2 d
-116.7 a
0.0 c
-147.7 d
-121.6 a
0.0 c
-143.8 d
    -106.9 a
23.0 b
0.0 c
-138.2 d
-122.7 a
0.0 c
-145.0 d
         
CCSD         -103.4 a
0.0 c
      -113.8 a
0.0 c
                   
CCSD(T)         -53.4 a
76.6 b
0.0 c
-121.9 d
      -109.2 a
0.0 c
-131.6 d
      -99.7 a
33.2 b
0.0 c
-115.1 a
40.4 b
0.0 c
  -118.5 a
32.9 b
0.0 c
-120.3 a
40.8 b
0.0 c
   
CCSD(T)=FULL         -97.9 a
0.0 c
              -99.6 a
0.0 c
      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-pCVTZ 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 -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
    -146.4 a
42.6 b
0.0 c
-168.5 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
-104.5 a
120.1 b
0.0 c
-128.6 d
    -122.1 a
72.5 b
0.0 c
-116.4 d
PBEPBE                 -112.1 a
69.1 b
0.0 c
-95.8 d
Moller Plesset perturbation MP2 -108.2 a
60.9 b
0.0 c
-172.3 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
    -120.8 a
47.5 b
0.0 c
-136.2 d
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.