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

Isomers of CH3NO2

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3NO2 75525 Methane, nitro- 0.0 sketch of Methane, nitro-
b NH2COOH 463774 Carbamic acid   sketch of Carbamic acid
c CH3ONO 624919 Methyl nitrite   sketch of Methyl nitrite
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-354.5 b
6.6 c
G2MP2 0.0 a
-356.0 b
7.6 c
G2 0.0 a
-356.1 b
8.4 c
G3 0.0 a
-359.0 b
9.9 c
G3B3 0.0 a
-357.8 b
4.2 c
G3MP2 0.0 a
3.9 c
CBS-Q 0.0 a
-356.1 b
7.0 c

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
-337.0 b
-189.4 c
0.0 a
-527.0 b
-80.1 c
0.0 a
-526.9 b
-80.0 c
0.0 a
-470.8 b
-17.7 c
0.0 a
-413.0 b
-19.7 c
0.0 a
-438.8 b
-19.5 c
0.0 a
-439.1 b
-12.8 c
0.0 a
-416.0 b
-15.9 c
0.0 a
-438.5 b
-15.9 c
0.0 a
-424.8 b
-13.0 c
0.0 a
-9.7 c
0.0 a
-438.8 b
-15.2 c
0.0 a
-428.5 b
-17.9 c
0.0 a
-430.6 b
-11.5 c
0.0 a
-425.0 b
-8.8 c
0.0 a
-431.2 b
-9.5 c
0.0 a
-11.5 c
density functional LSDA 0.0 a
-198.3 b
-131.1 c
0.0 a
-368.6 b
-27.8 c
0.0 a
-368.6 b
-27.8 c
0.0 a
-332.5 b
28.5 c
0.0 a
-303.5 b
15.7 c
0.0 a
-323.7 b
15.6 c
0.0 a
-332.0 b
25.7 c
0.0 a
-317.9 b
23.5 c
0.0 a
-339.7 b
23.7 c
0.0 a
-321.0 b
19.4 c
    0.0 a
-320.0 b
17.4 c
0.0 a
-337.3 b
24.4 c
0.0 a
-330.6 b
27.4 c
  0.0 a
24.4 c
SVWN   0.0 a
-368.6 b
-27.9 c
    0.0 a
-303.4 b
15.8 c
  0.0 a
-332.0 b
25.7 c
        0.0 a
28.6 c
         
BLYP 0.0 a
-175.5 b
-140.5 c
0.0 a
-330.5 b
-52.8 c
0.0 a
-330.5 b
-52.9 c
0.0 a
-303.1 b
-4.2 c
0.0 a
-281.8 b
-7.2 c
0.0 a
-301.7 b
-7.4 c
0.0 a
-313.2 b
2.9 c
0.0 a
-297.3 b
-2.3 c
0.0 a
-316.8 b
-2.3 c
0.0 a
-301.5 b
-3.2 c
    0.0 a
-299.4 b
-7.1 c
0.0 a
-318.0 b
-0.5 c
0.0 a
4.6 c
  0.0 a
-0.5 c
B1B95 0.0 a
-215.0 b
-132.1 c
0.0 a
-380.1 b
-42.6 c
0.0 a
-380.1 b
-42.6 c
0.0 a
-338.5 b
13.4 c
0.0 a
-310.0 b
20.6 c
0.0 a
-299.6 b
4.0 c
0.0 a
-338.0 b
11.8 c
0.0 a
-320.0 b
8.5 c
0.0 a
-341.7 b
8.8 c
0.0 a
-328.7 b
8.1 c
    0.0 a
-327.6 b
5.3 c
0.0 a
-355.5 b
11.2 c
0.0 a
-351.6 b
15.2 c
0.0 a
-357.9 b
13.4 c
0.0 a
11.2 c
B3LYP 0.0 a
-213.4 b
-137.8 c
0.0 a
-379.9 b
-45.3 c
0.0 a
-379.9 b
-45.3 c
0.0 a
-345.2 b
8.3 c
0.0 a
-316.8 b
0.1 c
0.0 a
-337.9 b
0.1 c
0.0 a
-347.4 b
9.5 c
0.0 a
-330.3 b
4.7 c
0.0 a
-351.0 b
5.6 c
0.0 a
-335.3 b
4.2 c
0.0 a
10.7 c
0.0 a
-352.5 b
9.9 c

NC
NC
0.0 a
-350.1 b
7.6 c
0.0 a
-345.3 b
11.8 c
0.0 a
-352.8 b
10.4 c
0.0 a
7.6 c
B3LYPultrafine         0.0 a
-316.6 b
0.2 c
 
NC
NC
            0.0 a
-349.8 b
7.9 c
  0.0 a
-353.0 b
10.4 c
 
B3PW91 0.0 a
-211.3 b
-128.7 c
0.0 a
-386.6 b
-37.9 c
0.0 a
-386.6 b
-37.9 c
0.0 a
-348.0 b
16.6 c
0.0 a
-316.2 b
7.3 c
0.0 a
-338.3 b
7.1 c
0.0 a
-345.0 b
15.4 c
0.0 a
-327.6 b
12.8 c
0.0 a
-349.5 b
13.8 c
0.0 a
-334.0 b
12.2 c
    0.0 a
-332.2 b
8.7 c
0.0 a
-346.4 b
14.5 c
0.0 a
18.9 c
0.0 a
17.6 c
0.0 a
14.5 c
mPW1PW91 0.0 a
-220.7 b
-130.0 c
0.0 a
-397.9 b
-34.1 c

NC
NC
0.0 a
-357.1 b
17.8 c
0.0 a
-322.9 b
11.1 c
0.0 a
-349.4 b
8.3 c
0.0 a
-355.8 b
16.4 c
0.0 a
-337.6 b
13.8 c
0.0 a
-356.0 b
13.9 c
0.0 a
-340.6 b
12.4 c
    0.0 a
-343.3 b
9.7 c
0.0 a
-352.3 b
19.5 c
0.0 a
-347.0 b
19.2 c
  0.0 a
19.5 c
M06-2X     0.0 a
-348.9 b
-7.0 c
  0.0 a
-348.9 b
-6.9 c
        0.0 a
-364.9 b
-0.9 c
      0.0 a
-379.2 b
2.0 c
  0.0 a
-380.2 b
4.7 c
 
PBEPBE 0.0 a
-176.6 b
-130.8 c
0.0 a
-339.6 b
-43.3 c
0.0 a
-339.6 b
-43.3 c
0.0 a
-307.0 b
8.4 c
0.0 a
-280.2 b
4.7 c
0.0 a
-301.2 b
4.7 c
0.0 a
-310.6 b
14.2 c
0.0 a
-293.7 b
10.2 c
0.0 a
-314.9 b
10.2 c
0.0 a
-299.2 b
8.6 c
0.0 a
15.2 c
  0.0 a
-297.7 b
5.5 c
0.0 a
-314.5 b
11.5 c
0.0 a
-309.6 b
16.0 c
0.0 a
-317.7 b
14.3 c
0.0 a
11.5 c
PBEPBEultrafine         0.0 a
-279.8 b
5.0 c
                       
PBE1PBE         0.0 a
-320.5 b
9.3 c
                       
HSEh1PBE   0.0 a
-395.6 b
-36.9 c
    0.0 a
-319.9 b
9.2 c
  0.0 a
17.5 c
            0.0 a
-349.9 b
16.7 c
     
TPSSh         0.0 a
-290.6 b
-1.7 c
  0.0 a
-318.3 b
6.7 c
    0.0 a
1.8 c
      0.0 a
-320.2 b
4.9 c
     
wB97X-D     0.0 a
-405.2 b
-37.4 c
  0.0 a
-331.2 b
4.1 c
  0.0 a
-359.4 b
11.7 c
  0.0 a
-362.2 b
9.4 c
    0.0 a
-365.2 b
16.1 c
0.0 a
-359.4 b
11.7 c
0.0 a
-357.9 b
11.3 c
  0.0 a
-359.9 b
13.9 c
 
B97D3   0.0 a
-344.6 b
-44.6 c
    0.0 a
-284.6 b
3.3 c
      0.0 a
-317.0 b
8.1 c
            0.0 a
-319.4 b
12.0 c
 
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
-188.4 b
-129.8 c
0.0 a
-367.5 b
-42.3 c
0.0 a
-367.5 b
-42.3 c
0.0 a
-336.2 b
14.8 c
0.0 a
-327.6 b
11.3 c
0.0 a
-345.1 b
9.1 c
  0.0 a
-330.5 b
19.7 c
0.0 a
-355.3 b
16.6 c
0.0 a
-346.4 b
18.6 c
  0.0 a
-350.7 b
19.1 c
0.0 a
-343.8 b
10.4 c
0.0 a
-357.9 b
18.5 c
0.0 a
-347.2 b
21.1 c
0.0 a
-356.4 b
23.5 c
0.0 a
18.5 c
MP2=FULL   0.0 a
-367.6 b
-42.1 c

NC
NC

NC
NC
0.0 a
-329.1 b
11.9 c
0.0 a
-346.4 b
9.8 c
0.0 a
-349.1 b
20.0 c
0.0 a
-331.7 b
19.0 c
0.0 a
-356.3 b
17.7 c
0.0 a
-348.9 b
23.0 c
    0.0 a
-344.2 b
11.0 c
0.0 a
-357.2 b
23.8 c
  0.0 a
-354.4 b
30.0 c
 
MP3         0.0 a
-361.8 b
-6.7 c
                       
MP3=FULL         0.0 a
-363.2 b
-6.0 c
  0.0 a
-381.9 b
0.2 c
                   
MP4         0.0 a
-314.0 b
                       
B2PLYP         0.0 a
-319.6 b
1.4 c
        0.0 a
-338.1 b
6.3 c
      0.0 a
-351.1 b
8.4 c
  0.0 a
-352.1 b
11.9 c
 
B2PLYP=FULLultrafine         0.0 a
-4.5 c
                       
Configuration interaction CID  
NC
NC
    0.0 a
-378.0 b
-10.6 c
                       
CISD  
NC
NC
    0.0 a
-374.7 b
-8.7 c
                       
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
-391.3 b
-68.6 c

NC
  0.0 a
-347.0 b
-13.3 c
0.0 a
-363.0 b
-15.2 c

NC
NC
0.0 a
-346.5 b
-5.0 c

NC
NC
0.0 a
-362.2 b
-3.8 c
      0.0 a
-372.4 b
-3.6 c
  0.0 a
-371.3 b
0.4 c
 
Coupled Cluster CCD         0.0 a
-358.0 b
-10.1 c
                       
CCSD         0.0 a
-350.0 b
-11.8 c
        0.0 a
-2.6 c
      0.0 a
-375.5 b
-2.5 c
     
CCSD=FULL         0.0 a
-351.5 b
-11.0 c
        0.0 a
2.0 c
      0.0 a
-374.6 b
3.2 c
     
CCSD(T)         0.0 a
-327.2 b
-8.3 c
                       
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
-441.4 b
-14.2 c
0.0 a
-410.0 b
-17.7 c
0.0 a
-441.2 b
-13.6 c
0.0 a
-409.7 b
-15.8 c
0.0 a
-455.1 b
-17.1 c
0.0 a
-455.4 b
-17.1 c
density functional B1B95 0.0 a
19.4 c
0.0 a
8.4 c
       
B3LYP 0.0 a
-330.8 b
8.0 c
0.0 a
-326.1 b
-1.5 c
0.0 a
-329.8 b
9.2 c
0.0 a
-325.4 b
1.1 c
0.0 a
-338.6 b
11.4 c
0.0 a
-339.0 b
11.2 c
Moller Plesset perturbation MP2 0.0 a
-315.2 b
12.7 c
0.0 a
-328.5 b
10.7 c
0.0 a
-313.7 b
17.3 c
0.0 a
-325.3 b
1020.9 c
0.0 a
-330.9 b
11.6 c
0.0 a
-330.4 b
11.6 c

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
71.4 c
0.0 a
15.1 c
0.0 a
22.7 c
0.0 a
73.9 c
  0.0 a
22.7 c
MP2FC// B3LYP/6-31G* 0.0 a
26.6 c
0.0 a
11.8 c
0.0 a
19.7 c
0.0 a
24.5 c
  0.0 a
19.7 c
MP2FC// MP2FC/6-31G*   0.0 a
10.5 c
0.0 a
18.6 c
0.0 a
23.5 c
0.0 a
23.3 c
0.0 a
18.6 c
MP4// HF/6-31G* 0.0 a
16.0 c
0.0 a
-6.8 c
0.0 a
10.5 c
    0.0 a
10.5 c
MP4// B3LYP/6-31G*   0.0 a
-4.1 c
0.0 a
5.9 c
    0.0 a
5.9 c
MP4// MP2/6-31G*     0.0 a
4.9 c
    0.0 a
4.9 c
Coupled Cluster CCSD// HF/6-31G*   0.0 a
-7.8 c
0.0 a
0.7 c
    0.0 a
0.7 c
CCSD(T)// HF/6-31G*   0.0 a
-3.8 c
0.0 a
4.3 c
    0.0 a
4.3 c
CCSD// B3LYP/6-31G* 0.0 a
2.7 c
0.0 a
-12.3 c
       
CCSD(T)// B3LYP/6-31G* 0.0 a
6.1 c
0.0 a
-8.7 c
       
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
-0.1 c
    0.0 a
-0.1 c
CCSD// MP2FC/6-31G*   0.0 a
-14.1 c
0.0 a
-4.7 c
0.0 a
-1.4 c
0.0 a
-0.7 c
0.0 a
-4.7 c
CCSD(T)// MP2FC/6-31G*   0.0 a
-10.0 c
0.0 a
-1.4 c
0.0 a
1.9 c
0.0 a
2.9 c
0.0 a
-1.4 c
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.