IV.A.4. (XIV.F.) 
Relative enthalpies of isomers  Comparison of 0K enthalpies (kJ mol^{1})
Isomers of CH_{3}NO_{2}
2015 06 30 15:39index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  CH_{3}NO_{2}  75525  Methane, nitro  0.0  
b  NH_{2}COOH  463774  Carbamic acid  
c  CH_{3}ONO  624919  Methyl nitrite 
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 

CBSQ  0.0 a 356.1 b 7.0 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(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 

M062X  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 

wB97XD  0.0 a 405.2 b 37.4 c 
0.0 a 331.2 b 4.1 c 
0.0 a 362.2 b 9.4 c 
0.0 a 357.9 b 11.3 c 
0.0 a 359.9 b 13.9 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(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 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
Quadratic configuration interaction  QCISD  0.0 a 391.3 b 68.6 c 
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 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z 
CEP31G  CEP31G*  CEP121G  CEP121G*  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 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  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/631G*  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/631G*  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/631G*  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/631G*  0.0 a 4.1 c 
0.0 a 5.9 c 
0.0 a 5.9 c 

MP4// MP2/631G*  0.0 a 4.9 c 
0.0 a 4.9 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 7.8 c 
0.0 a 0.7 c 
0.0 a 0.7 c 

CCSD(T)// HF/631G*  0.0 a 3.8 c 
0.0 a 4.3 c 
0.0 a 4.3 c 

CCSD// B3LYP/631G*  0.0 a 2.7 c 
0.0 a 12.3 c 

CCSD(T)// B3LYP/631G*  0.0 a 6.1 c 
0.0 a 8.7 c 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 0.1 c 
0.0 a 0.1 c 

CCSD// MP2FC/631G*  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/631G*  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 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) 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.