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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K 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 CH2NN 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 G1 -117.4 a
0.0 c
-124.9 d
G2MP2 -118.4 a
0.0 c
-122.3 d
G2 -118.4 a
49.1 b
0.0 c
-123.4 d
G3 -119.4 a
56.7 b
0.0 c
-124.9 d
G3B3 NC
NC
G3MP2 -118.9 a
0.0 c
-132.3 d
CBS-Q -116.4 a
58.9 b
0.0 c
-118.8 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
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
  -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
-128.2 a
131.7 b
0.0 c
-135.1 d
-128.2 a
131.7 b
0.0 c
-135.1 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
-113.9 a
67.0 b
0.0 c
    -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
                   
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
64.0 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
-156.4 d
-126.0 a
114.3 b
0.0 c
-156.4 d
-104.0 a
117.7 b
0.0 c
-132.1 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
-94.6 a
81.6 b
0.0 c
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
NC
NC
NC
  -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
NC
NC
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
     
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
     
M06-2X        
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        
46.6 b
0.0 c
-188.3 d
                       
TPSSh             -105.1 a
46.2 b
0.0 c
-101.0 d
                   
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
-111.4 a
30.5 b
0.0 c
-137.7 d
NC
NC
-102.4 a
36.7 b
0.0 c
-133.0 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

46.5 b
0.0 c
-136.8 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
-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
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
     
Configuration interaction CID   -125.1 a
104.2 b
0.0 c
-194.1 d
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
-114.2 a
22.5 b
0.0 c
-142.4 d
    NC
NC
 
0.0 c
-147.4 d
             
Quadratic configuration interaction QCISD
0.0 c
-151.4 d
-110.7 a
105.7 b
0.0 c
-173.5 d
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
-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(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
-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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* 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
-169.9 d
-108.3 a
89.6 b
0.0 c
-169.7 d

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G*
0.0 c
-136.3 d
 
MP2FC// MP2FC/6-31G*   -123.3 a
0.0 c
-136.8 d
Coupled Cluster CCSD(T)// B3LYP/6-31G*
0.0 c
-130.9 d
 
CCSD// MP2FC/6-31G*   -124.5 a
0.0 c
-140.8 d
CCSD(T)// MP2FC/6-31G*   -119.8 a
0.0 c
-130.8 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 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.