IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH3NO2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3NO2 | 75525 | Methane, nitro- | ||
b | NH2COOH | 463774 | Carbamic acid | ||
c | CH3ONO | 624919 | Methyl nitrite |
composite | G3 | 0.0 a -359.0 b |
---|---|---|
CBS-Q | 0.0 a -356.4 b |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
0.0 a -527.0 b -80.1 c |
0.0 a -527.0 b -80.1 c |
0.0 a -470.8 b -17.7 c |
0.0 a -413.0 b -19.7 c |
0.0 a -438.9 b -19.5 c |
0.0 a -439.2 b -12.9 c |
0.0 a -416.0 b -15.9 c |
0.0 a -438.5 b -15.9 c |
NC NC |
0.0 a -9.7 c |
0.0 a -438.6 b -15.5 c |
0.0 a -428.4 b -17.9 c |
NC NC |
0.0 a -425.1 b -8.9 c |
0.0 a -431.2 b -9.5 c |
0.0 a -431.8 b -9.4 c |
|
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
BLYP | NC NC |
0.0 a -330.5 b -52.9 c |
0.0 a -330.5 b -52.9 c |
0.0 a -303.1 b -4.2 c |
0.0 a -281.9 b -7.2 c |
0.0 a -301.7 b -7.4 c |
0.0 a -313.2 b 3.0 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 -319.4 b |
0.0 a -299.4 b -7.1 c |
0.0 a -318.0 b -0.4 c |
0.0 a 4.5 c |
0.0 a -0.5 c |
||||
B1B95 | NC NC |
0.0 a -399.2 b -61.8 c |
0.0 a -399.2 b -61.8 c |
0.0 a -359.6 b -7.7 c |
0.0 a -326.7 b 3.9 c |
0.0 a -326.7 b -23.2 c |
0.0 a -355.4 b -5.6 c |
0.0 a -337.5 b -9.0 c |
0.0 a -359.2 b -8.7 c |
0.0 a -344.6 b -7.8 c |
0.0 a -359.6 b |
0.0 a -343.7 b -10.8 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 | NC NC |
0.0 a -380.0 b -45.3 c |
0.0 a -380.0 b -45.3 c |
0.0 a -345.4 b 8.2 c |
0.0 a -316.9 b 0.0 c |
0.0 a -338.1 b -0.0 c |
0.0 a -347.5 b 9.4 c |
0.0 a -330.4 b 4.5 c |
0.0 a -351.1 b 5.6 c |
0.0 a -335.4 b 4.1 c |
0.0 a 10.7 c |
0.0 a -352.5 b 9.7 c |
0.0 a -333.7 b 0.9 c |
0.0 a -350.0 b 7.7 c |
0.0 a -345.3 b 11.8 c |
0.0 a -353.0 b 10.4 c |
|||
B3LYPultrafine | 0.0 a -379.8 b |
0.0 a -316.8 b 0.0 c |
0.0 a -338.0 b |
0.0 a -347.5 b 9.5 c |
0.0 a -330.4 b |
0.0 a -352.4 b |
0.0 a -333.6 b |
NC NC |
0.0 a -345.3 b |
0.0 a -352.9 b 10.4 c |
|||||||||
B3PW91 | NC NC |
0.0 a -386.6 b -37.9 c |
0.0 a -386.6 b -37.9 c |
0.0 a -348.1 b 16.5 c |
0.0 a -316.4 b 7.1 c |
0.0 a -338.3 b 7.2 c |
0.0 a -345.1 b 15.3 c |
0.0 a -327.8 b 12.7 c |
0.0 a -349.5 b 13.8 c |
0.0 a -334.0 b 12.3 c |
0.0 a -349.5 b |
0.0 a -332.3 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 | NC NC |
0.0 a -398.0 b -34.1 c |
0.0 a -398.0 b -37.2 c |
0.0 a -356.8 b 17.6 c |
0.0 a -323.1 b 11.0 c |
0.0 a -345.6 b 12.1 c |
0.0 a -352.1 b 20.2 c |
0.0 a 17.6 c |
0.0 a -356.0 b 13.9 c |
0.0 a -340.6 b 12.4 c |
0.0 a -356.0 b |
0.0 a -339.3 b 13.7 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 | NC NC |
NC NC |
NC NC |
0.0 a 2.7 c |
NC NC |
NC NC |
|||||||||||||
PBEPBE | NC NC |
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 -301.3 b 4.5 c |
0.0 a -310.5 b 14.2 c |
0.0 a -293.7 b 10.2 c |
0.0 a -315.0 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 11.6 c |
0.0 a 16.0 c |
0.0 a -317.6 b 14.3 c |
0.0 a 11.5 c |
|||
PBEPBEultrafine | 0.0 a -280.1 b 4.8 c |
0.0 a -301.2 b |
0.0 a -310.4 b |
0.0 a -293.6 b |
0.0 a -316.3 b |
0.0 a -297.6 b |
0.0 a -317.6 b |
||||||||||||
PBE1PBE | 0.0 a -396.5 b |
0.0 a -396.5 b |
0.0 a -355.8 b |
0.0 a -320.6 b 9.2 c |
0.0 a -320.6 b |
0.0 a -349.9 b |
0.0 a -331.2 b |
0.0 a -353.6 b |
0.0 a -338.1 b |
0.0 a -354.3 b |
0.0 a -337.5 b |
0.0 a -350.5 b |
0.0 a -344.9 b |
||||||
HSEh1PBE | 0.0 a -395.6 b -36.9 c |
0.0 a -395.6 b |
0.0 a -354.8 b |
0.0 a -319.9 b 9.1 c |
0.0 a -342.5 b |
0.0 a 17.5 c |
0.0 a -330.7 b |
0.0 a -352.8 b |
0.0 a -337.3 b |
0.0 a -353.8 b |
0.0 a -336.4 b |
0.0 a -349.9 b 16.7 c |
0.0 a -344.3 b |
||||||
TPSSh | 0.0 a -354.0 b |
0.0 a -354.0 b |
0.0 a -317.7 b |
0.0 a -290.6 b -1.7 c |
0.0 a -311.1 b |
0.0 a 6.7 c |
0.0 a -302.4 b |
0.0 a 1.8 c |
0.0 a -324.0 b |
0.0 a -304.7 b |
0.0 a -320.2 b 4.9 c |
0.0 a -313.9 b |
0.0 a -322.6 b |
||||||
wB97X-D | NC NC |
NC NC |
NC NC |
0.0 a -362.2 b 9.4 c |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||
B97D3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 11.6 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC NC |
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 -348.5 b |
0.0 a -330.5 b 19.7 c |
0.0 a -355.4 b 16.5 c |
NC NC |
0.0 a -350.6 b 18.8 c |
0.0 a -343.8 b 10.4 c |
0.0 a -357.8 b 18.5 c |
0.0 a -347.2 b 21.1 c |
NC NC |
0.0 a 18.5 c |
||
MP2=FULL | 0.0 a -367.6 b -42.1 c |
0.0 a -367.6 b -42.1 c |
0.0 a -336.2 b 14.9 c |
0.0 a -329.2 b 11.8 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 -356.4 b 17.7 c |
NC NC |
0.0 a -351.4 b |
0.0 a -344.2 b 10.9 c |
NC NC |
0.0 a -347.9 b |
NC NC |
|||||
MP3 | 0.0 a -361.8 b -6.7 c |
0.0 a -381.3 b |
0.0 a -379.9 b |
0.0 a -372.0 b |
0.0 a -387.2 b |
||||||||||||||
MP3=FULL | 0.0 a -363.2 b -6.1 c |
0.0 a -381.9 b 0.2 c |
0.0 a -380.7 b |
0.0 a -372.3 b |
|||||||||||||||
MP4 | 0.0 a -313.8 b |
0.0 a -336.0 b |
0.0 a -328.5 b |
0.0 a -340.5 b |
0.0 a -330.5 b |
||||||||||||||
MP4=FULL | 0.0 a -315.3 b |
0.0 a -337.0 b |
0.0 a -328.8 b |
||||||||||||||||
B2PLYP | 0.0 a -373.0 b |
0.0 a -373.0 b |
0.0 a -340.4 b |
0.0 a -319.6 b 1.4 c |
0.0 a -340.0 b |
0.0 a -346.5 b |
0.0 a -328.5 b |
0.0 a -350.9 b |
0.0 a -338.1 b 6.3 c |
0.0 a -349.8 b |
0.0 a -336.8 b |
0.0 a -351.1 b 8.4 c |
0.0 a -344.7 b |
NC NC |
|||||
B2PLYP=FULL | 0.0 a -373.1 b |
0.0 a -373.1 b |
0.0 a -340.4 b |
0.0 a -320.1 b |
0.0 a -340.4 b |
0.0 a -346.8 b |
0.0 a -328.9 b |
0.0 a -351.2 b |
0.0 a -338.8 b |
0.0 a -350.1 b |
0.0 a -336.9 b |
0.0 a -344.9 b |
0.0 a -351.6 b |
||||||
B2PLYP=FULLultrafine | 0.0 a 1.8 c |
0.0 a 1.9 c |
|||||||||||||||||
Configuration interaction | CID | 0.0 a -439.4 b -61.2 c |
0.0 a -439.4 b |
0.0 a -398.4 b |
0.0 a -378.0 b -10.5 c |
0.0 a -379.7 b |
|||||||||||||
CISD | 0.0 a -434.6 b -61.4 c |
0.0 a -434.6 b |
0.0 a -394.3 b |
0.0 a -374.7 b -8.7 c |
0.0 a -376.3 b |
||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
0.0 a -358.9 b |
0.0 a -347.0 b -13.3 c |
0.0 a -363.0 b -15.2 c |
0.0 a -366.3 b -6.4 c |
0.0 a -346.6 b -5.1 c |
0.0 a -368.4 b -7.8 c |
NC NC |
0.0 a -357.7 b |
NC NC |
0.0 a -359.9 b |
NC NC |
||||||
QCISD(T) | 0.0 a -325.9 b |
0.0 a -345.5 b |
0.0 a -339.4 b |
0.0 a -342.2 b |
|||||||||||||||
QCISD(T)=FULL | 0.0 a -327.4 b |
0.0 a -347.5 b |
0.0 a -339.7 b |
0.0 a -354.0 b |
0.0 a -343.0 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a -408.6 b |
0.0 a -408.6 b |
0.0 a -372.5 b |
0.0 a -358.0 b -10.1 c |
0.0 a -376.5 b |
0.0 a -357.7 b |
0.0 a -379.0 b |
0.0 a -375.3 b |
0.0 a -367.9 b |
0.0 a -383.1 b |
0.0 a -369.3 b |
|||||||
CCSD | 0.0 a -350.0 b -11.8 c |
0.0 a -367.8 b |
0.0 a -360.3 b |
NC NC |
0.0 a -362.2 b |
||||||||||||||
CCSD=FULL | 0.0 a -351.6 b -11.1 c |
0.0 a -360.7 b |
NC NC |
0.0 a -362.9 b |
|||||||||||||||
CCSD(T) | 0.0 a -327.1 b -8.2 c |
0.0 a -346.7 b |
0.0 a -340.4 b |
||||||||||||||||
CCSD(T)=FULL | 0.0 a -328.6 b |
0.0 a -347.4 b |
0.0 a -340.8 b |
||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
NC NC |
0.0 a -441.3 b -13.7 c |
0.0 a -409.7 b -15.9 c |
0.0 a -455.2 b -17.1 c |
0.0 a -455.5 b -17.1 c |
0.0 a -432.5 b -9.7 c |
||
density functional | B3LYP | NC NC |
NC NC |
0.0 a -329.9 b 9.2 c |
0.0 a -325.5 b 1.0 c |
0.0 a -338.6 b 11.5 c |
0.0 a -339.0 b 11.2 c |
0.0 a 10.9 c |
||
PBEPBE | 0.0 a -315.9 b 14.9 c |
|||||||||
Moller Plesset perturbation | MP2 | NC NC |
NC NC |
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 |
0.0 a -359.7 b 20.9 c |
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.