National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of FNO2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a FONO 96607237 Nitrosyl hypofluorite   sketch of Nitrosyl hypofluorite
b FNO2 10022501 Nitryl fluoride 0.0 sketch of Nitryl fluoride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 152.2 a
0.0 b
G2MP2 154.4 a
0.0 b
G2 155.6 a
0.0 b
G3 157.9 a
0.0 b
G3B3 155.5 a
0.0 b
G4 156.0 a
0.0 b
CBS-Q 157.1 a
0.0 b
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 daug-cc-pVTZ
hartree fock HF -130.5 a
0.0 b 		19.1 a
0.0 b 		19.1 a
0.0 b 		90.7 a
0.0 b 		148.7 a
0.0 b 		148.7 a
0.0 b 		151.1 a
0.0 b 		154.8 a
0.0 b 		154.8 a
0.0 b 		160.0 a
0.0 b 		  143.2 a
0.0 b 		150.3 a
0.0 b 		157.1 a
0.0 b 		154.7 a
0.0 b 		156.7 a
0.0 b 		156.5 a
0.0 b
density functional LSDA -11.9 a
0.0 b 		125.2 a
0.0 b 		125.2 a
0.0 b 		148.4 a
0.0 b 		178.9 a
0.0 b 		178.9 a
0.0 b 		165.1 a
0.0 b 		174.7 a
0.0 b 		174.7 a
0.0 b 		186.1 a
0.0 b 		  166.4 a
0.0 b 		176.9 a
0.0 b 		175.8 a
0.0 b 		168.2 a
0.0 b 		170.5 a
0.0 b 		 
BLYP -46.7 a
0.0 b 		71.6 a
0.0 b 		71.6 a
0.0 b 		110.2 a
0.0 b 		138.9 a
0.0 b 		138.9 a
0.0 b 		125.6 a
0.0 b 		134.5 a
0.0 b 		134.5 a
0.0 b 		145.7 a
0.0 b 		  128.2 a
0.0 b 		136.0 a
0.0 b 		136.3 a
0.0 b 		128.3 a
0.0 b 		131.4 a
0.0 b 		 
B1B95 -46.1 a
0.0 b 		82.5 a
0.0 b 		82.5 a
0.0 b 		137.6 a
0.0 b 		169.5 a
0.0 b 		169.5 a
0.0 b 		171.9 a
0.0 b 		179.6 a
0.0 b 		179.5 a
0.0 b 		177.3 a
0.0 b 		  173.3 a
0.0 b 		174.5 a
0.0 b 		178.1 a
0.0 b 		175.5 a
0.0 b 		177.6 a
0.0 b 		 
B3LYP -51.9 a
0.0 b 		75.2 a
0.0 b 		75.2 a
0.0 b 		126.9 a
0.0 b 		156.6 a
0.0 b 		156.6 a
0.0 b 		158.8 a
0.0 b 		166.6 a
0.0 b 		166.6 a
0.0 b 		164.6 a
0.0 b 		  161.7 a
0.0 b 		161.1 a
0.0 b 		166.5 a
0.0 b 		162.8 a
0.0 b 		166.2 a
0.0 b 		 
B3LYPultrafine   75.2 a
0.0 b 		    156.5 a
0.0 b 		156.5 a
0.0 b 		158.8 a
0.0 b 		166.6 a
0.0 b 		      161.7 a
0.0 b 		161.1 a
0.0 b 		166.5 a
0.0 b 		162.8 a
0.0 b 		166.2 a
0.0 b 		 
B3PW91 -41.5 a
0.0 b 		87.6 a
0.0 b 		87.6 a
0.0 b 		138.6 a
0.0 b 		170.0 a
0.0 b 		170.0 a
0.0 b 		171.3 a
0.0 b 		180.2 a
0.0 b 		180.2 a
0.0 b 		177.9 a
0.0 b 		  173.6 a
0.0 b 		174.2 a
0.0 b 		178.8 a
0.0 b 		175.3 a
0.0 b 		178.4 a
0.0 b 		 
mPW1PW91 -44.3 a
0.0 b 		86.7 a
0.0 b 		86.7 a
0.0 b 		139.9 a
0.0 b 		172.0 a
0.0 b 		172.0 a
0.0 b 		174.2 a
0.0 b 		182.3 a
0.0 b 		182.3 a
0.0 b 		179.9 a
0.0 b 		  175.6 a
0.0 b 		176.6 a
0.0 b 		180.9 a
0.0 b 		177.9 a
0.0 b 		180.3 a
0.0 b 		 
M06-2X -68.7 a
0.0 b 		65.5 a
0.0 b 		65.5 a
0.0 b 		128.0 a
0.0 b 		158.2 a
0.0 b 		158.2 a
0.0 b 		161.1 a
0.0 b 		167.2 a
0.0 b 		167.2 a
0.0 b 		168.2 a
0.0 b 		  160.2 a
0.0 b 		162.4 a
0.0 b 		168.7 a
0.0 b 		163.6 a
0.0 b 		168.1 a
0.0 b 		 
PBEPBE -31.7 a
0.0 b 		88.9 a
0.0 b 		88.9 a
0.0 b 		122.6 a
0.0 b 		154.6 a
0.0 b 		154.6 a
0.0 b 		140.2 a
0.0 b 		149.3 a
0.0 b 		149.3 a
0.0 b 		161.2 a
0.0 b 		  142.3 a
0.0 b 		150.6 a
0.0 b 		151.2 a
0.0 b 		142.7 a
0.0 b 		145.9 a
0.0 b 		 
PBEPBEultrafine   88.9 a
0.0 b 		    154.6 a
0.0 b 		154.6 a
0.0 b 		140.2 a
0.0 b 		149.3 a
0.0 b 		      142.3 a
0.0 b 		150.6 a
0.0 b 		151.2 a
0.0 b 		142.8 a
0.0 b 		145.9 a
0.0 b 		 
PBE1PBE -42.5 a
0.0 b 		88.2 a
0.0 b 		88.2 a
0.0 b 		141.9 a
0.0 b 		174.3 a
0.0 b 		174.3 a
0.0 b 		176.3 a
0.0 b 		184.6 a
0.0 b 		184.6 a
0.0 b 		181.9 a
0.0 b 		  177.6 a
0.0 b 		179.0 a
0.0 b 		182.7 a
0.0 b 		180.0 a
0.0 b 		182.0 a
0.0 b 		 
HSEh1PBE -42.6 a
0.0 b 		88.6 a
0.0 b 		88.6 a
0.0 b 		141.5 a
0.0 b 		173.7 a
0.0 b 		173.7 a
0.0 b 		175.6 a
0.0 b 		183.9 a
0.0 b 		183.8 a
0.0 b 		181.6 a
0.0 b 		  177.4 a
0.0 b 		178.2 a
0.0 b 		182.4 a
0.0 b 		179.3 a
0.0 b 		181.7 a
0.0 b 		 
TPSSh -45.9 a
0.0 b 		72.7 a
0.0 b 		72.7 a
0.0 b 		123.4 a
0.0 b 		154.2 a
0.0 b 		154.2 a
0.0 b 		153.0 a
0.0 b 		159.7 a
0.0 b 		159.7 a
0.0 b 		161.9 a
0.0 b 		  154.8 a
0.0 b 		156.7 a
0.0 b 		162.1 a
0.0 b 		156.0 a
0.0 b 		160.3 a
0.0 b 		 
wB97X-D -53.5 a
0.0 b 		84.4 a
0.0 b 		84.4 a
0.0 b 		136.1 a
0.0 b 		166.2 a
0.0 b 		166.2 a
0.0 b 		168.5 a
0.0 b 		176.6 a
0.0 b 		176.6 a
0.0 b 		174.4 a
0.0 b 		  170.2 a
0.0 b 		171.1 a
0.0 b 		175.3 a
0.0 b 		172.3 a
0.0 b 		175.1 a
0.0 b 		 
B97D3 -37.4 a
0.0 b 		82.4 a
0.0 b 		82.4 a
0.0 b 		119.1 a
0.0 b 		152.7 a
0.0 b 		152.7 a
0.0 b 		138.4 a
0.0 b 		146.8 a
0.0 b 		146.8 a
0.0 b 		159.5 a
0.0 b 		145.4 a
0.0 b 		140.5 a
0.0 b 		147.9 a
0.0 b 		149.5 a
0.0 b 		140.6 a
0.0 b 		144.6 a
0.0 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -65.9 a
0.0 b 		70.2 a
0.0 b 		70.2 a
0.0 b 		119.6 a
0.0 b 		180.4 a
0.0 b 		180.4 a
0.0 b 		188.0 a
0.0 b 		199.8 a
0.0 b 		199.8 a
0.0 b 		200.0 a
0.0 b 		  189.2 a
0.0 b 		191.6 a
0.0 b 		198.6 a
0.0 b 		196.4 a
0.0 b 		199.1 a
0.0 b 		 
MP2=FULL -65.8 a
0.0 b 		70.4 a
0.0 b 		70.4 a
0.0 b 		119.7 a
0.0 b 		182.0 a
0.0 b 		182.0 a
0.0 b 		189.6 a
0.0 b 		201.5 a
0.0 b 		201.5 a
0.0 b 		204.2 a
0.0 b 		  190.1 a
0.0 b 		192.5 a
0.0 b 		205.4 a
0.0 b 		197.8 a
0.0 b 		207.3 a
0.0 b 		 
MP3         146.0 a
0.0 b 		  149.0 a
0.0 b 		        147.3 a
0.0 b 		153.5 a
0.0 b 		162.0 a
0.0 b 		     
MP3=FULL   40.5 a
0.0 b 		40.5 a
0.0 b 		98.6 a
0.0 b 		147.6 a
0.0 b 		147.6 a
0.0 b 		150.5 a
0.0 b 		162.2 a
0.0 b 		162.2 a
0.0 b 		171.0 a
0.0 b 		  148.1 a
0.0 b 		154.4 a
0.0 b 		169.2 a
0.0 b 		159.9 a
0.0 b 		169.8 a
0.0 b 		 
MP4   50.6 a
0.0 b 		    150.3 a
0.0 b 		      169.7 a
0.0 b 		    157.8 a
0.0 b 		159.3 a
0.0 b 		169.6 a
0.0 b 		161.9 a
0.0 b 		169.0 a
0.0 b 		 
MP4=FULL   50.8 a
0.0 b 		    152.0 a
0.0 b 		      171.8 a
0.0 b 		      160.3 a
0.0 b 		177.3 a
0.0 b 		163.7 a
0.0 b 		178.5 a
0.0 b 		 
B2PLYP -50.6 a
0.0 b 		69.8 a
0.0 b 		69.8 a
0.0 b 		121.2 a
0.0 b 		160.7 a
0.0 b 		160.7 a
0.0 b 		165.3 a
0.0 b 		173.6 a
0.0 b 		173.6 a
0.0 b 		172.1 a
0.0 b 		  166.3 a
0.0 b 		167.3 a
0.0 b 		172.6 a
0.0 b 		170.2 a
0.0 b 		172.5 a
0.0 b 		 
B2PLYP=FULL -50.6 a
0.0 b 		69.8 a
0.0 b 		69.8 a
0.0 b 		121.3 a
0.0 b 		161.2 a
0.0 b 		161.2 a
0.0 b 		165.7 a
0.0 b 		174.1 a
0.0 b 		174.1 a
0.0 b 		173.3 a
0.0 b 		  166.6 a
0.0 b 		167.6 a
0.0 b 		174.6 a
0.0 b 		170.6 a
0.0 b 		174.8 a
0.0 b 		 
Configuration interaction CID   40.6 a
0.0 b 		40.6 a
0.0 b 		102.3 a
0.0 b 		154.3 a
0.0 b 		    168.3 a
0.0 b 		                 
CISD   40.3 a
0.0 b 		40.3 a
0.0 b 		100.0 a
0.0 b 		153.0 a
0.0 b 		    167.5 a
0.0 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   23.1 a
0.0 b 		23.1 a
0.0 b 		75.3 a
0.0 b 		133.6 a
0.0 b 		133.6 a
0.0 b 		136.8 a
0.0 b 		150.1 a
0.0 b 		150.1 a
0.0 b 		155.9 a
0.0 b 		  137.0 a
0.0 b 		141.3 a
0.0 b 		152.6 a
0.0 b 		145.7 a
0.0 b
0.0 b 		 
QCISD(T)         136.9 a
0.0 b 		    153.0 a
0.0 b 		      140.6 a
0.0 b 		144.0 a
0.0 b 		154.1 a
0.0 b 		149.0 a
0.0 b 		153.6 a
0.0 b 		 
QCISD(T)=FULL         138.7 a
0.0 b 		  142.9 a
0.0 b 		          145.0 a
0.0 b 		161.5 a
0.0 b 		150.5 a
0.0 b 		162.4 a
0.0 b 		 
Coupled Cluster CCD   28.0 a
0.0 b 		28.0 a
0.0 b 		87.9 a
0.0 b 		141.4 a
0.0 b 		141.4 a
0.0 b 		145.3 a
0.0 b 		156.4 a
0.0 b 		156.4 a
0.0 b 		162.9 a
0.0 b 		  143.6 a
0.0 b 		149.0 a
0.0 b 		159.1 a
0.0 b 		154.7 a
0.0 b 		158.9 a
0.0 b 		 
CCSD         135.2 a
0.0 b 		        156.9 a
0.0 b 		  138.2 a
0.0 b 		142.6 a
0.0 b 		153.6 a
0.0 b 		147.7 a
0.0 b 		153.0 a
0.0 b 		 
CCSD=FULL         136.9 a
0.0 b 		        161.4 a
0.0 b 		  139.4 a
0.0 b 		143.6 a
0.0 b 		161.2 a
0.0 b 		149.2 a
0.0 b 		161.8 a
0.0 b 		 
CCSD(T)         137.4 a
0.0 b 		137.4 a
0.0 b 		141.6 a
0.0 b 		153.5 a
0.0 b 		153.5 a
0.0 b 		158.1 a
0.0 b 		  141.3 a
0.0 b 		144.6 a
0.0 b 		154.7 a
0.0 b 		149.8 a
0.0 b 		154.3 a
0.0 b 		 
CCSD(T)=FULL         139.1 a
0.0 b 		            142.5 a
0.0 b 		145.6 a
0.0 b 		162.1 a
0.0 b 		151.2 a
0.0 b 		163.0 a
0.0 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 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 72.9 a
0.0 b 		133.8 a
0.0 b 		78.8 a
0.0 b 		139.7 a
0.0 b 		74.4 a
0.0 b 		75.0 a
0.0 b 		    157.8 a
0.0 b
density functional B3LYP 106.3 a
0.0 b 		138.9 a
0.0 b 		108.6 a
0.0 b 		142.9 a
0.0 b 		116.2 a
0.0 b 		116.9 a
0.0 b 		    168.2 a
0.0 b
PBEPBE                 148.7 a
0.0 b
wB97X-D 114.4 a
0.0 b 		147.5 a
0.0 b 		116.9 a
0.0 b 		151.7 a
0.0 b 		121.7 a
0.0 b 		122.4 a
0.0 b 		     
Moller Plesset perturbation MP2 109.0 a
0.0 b 		166.7 a
0.0 b 		116.7 a
0.0 b 		169.9 a
0.0 b 		113.2 a
0.0 b 		113.6 a
0.0 b 		    201.8 a
0.0 b
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.