National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
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IIICalculated data
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VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.A.4. (XIV.F.)

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

Isomers of Cl2S2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a SSCl2 60646380 Thiothionyl chloride   sketch of Thiothionyl chloride
b ClSSCl 10025679 Disulfur dichloride 0.0 sketch of Disulfur dichloride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
composite G1 54.1 a
0.0 b
G2MP2 47.1 a
0.0 b
G2 52.1 a
0.0 b
G3 49.4 a
0.0 b
G3B3 49.1 a
0.0 b
G3MP2
0.0 b
G4 NC
0.0 b
CBS-Q NC
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 279.5 a
0.0 b 		142.5 a
0.0 b 		116.9 a
0.0 b 		142.1 a
0.0 b 		121.5 a
0.0 b 		121.5 a
0.0 b 		121.6 a
0.0 b 		124.0 a
0.0 b 		124.0 a
0.0 b 		100.6 a
0.0 b 		96.9 a
0.0 b 		116.3 a
0.0 b 		115.5 a
0.0 b 		102.2 a
0.0 b 		NC 106.6 a
0.0 b 		101.6 a
0.0 b 		NC 92.3 a
0.0 b 		NC 101.7 a
0.0 b
ROHF                                     NC    
density functional LSDA
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		   
0.0 b
0.0 b 		 
0.0 b 		    NC    
BLYP 86.6 a
0.0 b 		40.5 a
0.0 b 		39.1 a
0.0 b 		41.9 a
0.0 b 		43.3 a
0.0 b 		43.4 a
0.0 b 		42.8 a
0.0 b 		40.7 a
0.0 b 		40.8 a
0.0 b 		NC NC NC 42.8 a
0.0 b 		41.6 a
0.0 b 		  41.0 a
0.0 b 		NC   NC NC NC
B1B95 101.5 a
0.0 b 		NC 58.7 a
0.0 b 		79.2 a
0.0 b 		65.2 a
0.0 b 		67.7 a
0.0 b 		67.6 a
0.0 b 		69.4 a
0.0 b 		69.4 a
0.0 b 		60.2 a
0.0 b 		  NC 64.3 a
0.0 b 		59.5 a
0.0 b 		  58.2 a
0.0 b 		NC   NC NC NC
B3LYP 126.6 a
0.0 b 		63.9 a
0.0 b 		55.5 a
0.0 b 		65.4 a
0.0 b 		60.5 a
0.0 b 		60.5 a
0.0 b 		60.0 a
0.0 b 		58.7 a
0.0 b 		58.7 a
0.0 b 		55.8 a
0.0 b 		NC 57.6 a
0.0 b 		58.6 a
0.0 b 		55.3 a
0.0 b 		NC 55.5 a
0.0 b 		55.1 a
0.0 b 		NC 47.1 a
0.0 b 		NC NC
B3LYPultrafine   NC     60.3 a
0.0 b 		NC 59.9 a
0.0 b 		NC   NC NC NC NC 55.3 a
0.0 b 		  NC 55.1 a
0.0 b 		  NC NC NC
B3PW91 127.7 a
0.0 b 		64.3 a
0.0 b 		56.2 a
0.0 b 		66.9 a
0.0 b 		61.7 a
0.0 b 		61.7 a
0.0 b 		61.5 a
0.0 b 		61.2 a
0.0 b 		61.1 a
0.0 b 		NC NC NC 59.2 a
0.0 b 		56.5 a
0.0 b 		  55.7 a
0.0 b 		NC   NC NC NC
mPW1PW91 138.4 a
0.0 b 		64.9 a
0.0 b 		54.8 a
0.0 b 		73.1 a
0.0 b 		60.1 a
0.0 b 		60.4 a
0.0 b 		60.1 a
0.0 b 		60.3 a
0.0 b 		65.3 a
0.0 b 		  a NC NC 57.3 a
0.0 b 		54.0 a
0.0 b 		  58.5 a
0.0 b 		NC   NC NC NC
M06-2X NC NC 69.9 a
0.0 b 		NC 76.2 a
0.0 b 		NC NC NC NC NC   a NC NC NC   NC NC   NC NC NC
PBEPBE 89.1 a
0.0 b 		41.5 a
0.0 b 		40.4 a
0.0 b 		NC NC NC NC NC 43.3 a
0.0 b 		43.9 a
0.0 b 		  a NC 43.9 a
0.0 b 		NC   NC 43.3 a
0.0 b 		  NC NC NC
PBEPBEultrafine   NC     45.0 a
0.0 b 		NC NC NC   NC NC NC NC NC   NC NC   NC NC NC
PBE1PBE NC NC NC NC 64.8 a
0.0 b 		NC NC NC NC NC NC NC NC NC   NC NC   NC NC NC
HSEh1PBE NC 67.4 a
0.0 b 		NC NC 63.4 a
0.0 b 		NC 63.1 a
0.0 b 		NC NC NC NC NC NC 57.5 a
0.0 b 		  NC NC   NC NC NC
TPSSh NC NC NC NC 57.0 a
0.0 b 		NC 56.8 a
0.0 b 		NC NC 54.0 a
0.0 b 		NC NC NC 53.8 a
0.0 b 		NC NC NC NC NC NC NC
wB97X-D NC NC 72.6 a
0.0 b 		NC 77.4 a
0.0 b 		NC 77.0 a
0.0 b 		NC 77.5 a
0.0 b 		NC NC 73.6 a
0.0 b 		-161.7 a
0.0 b 		67.7 a
0.0 b 		NC NC 67.2 a
0.0 b 		NC NC NC NC
B97D3 NC 39.6 a
0.0 b 		NC NC 41.1 a
0.0 b 		NC 40.6 a
0.0 b 		NC 39.2 a
0.0 b 		NC 37.2 a
0.0 b 		39.3 a
0.0 b 		NC 39.3 a
0.0 b 		NC NC 39.2 a
0.0 b 		NC NC NC   a
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 165.4 a
0.0 b 		69.3 a
0.0 b 		55.6 a
0.0 b 		62.7 a
0.0 b 		60.7 a
0.0 b 		60.7 a
0.0 b 		  a 58.1 a
0.0 b 		58.1 a
0.0 b 		  a NC 55.9 a
0.0 b 		54.4 a
0.0 b 		45.6 a
0.0 b 		NC 39.4 a
0.0 b 		NC NC   a NC NC
MP2=FULL NC 69.1 a
0.0 b 		54.5 a
0.0 b 		62.3 a
0.0 b 		59.7 a
0.0 b 		59.7 a
0.0 b 		56.1 a
0.0 b 		57.8 a
0.0 b 		57.8 a
0.0 b 		NC NC NC 53.7 a
0.0 b 		45.0 a
0.0 b 		NC 38.2 a
0.0 b 		NC NC -4.4 a
0.0 b 		NC NC
ROMP2                                     NC    
MP3         86.3 a
0.0 b 		    a       NC NC NC NC         NC NC NC
MP3=FULL   NC NC NC 85.7 a
0.0 b 		NC 83.0 a
0.0 b 		NC NC NC NC NC NC NC   NC NC   NC NC NC
MP4   47.3 a
0.0 b 		    57.7 a
0.0 b 		      NC   NC NC NC NC   NC NC   NC NC  
MP4=FULL   NC     NC       NC   NC   NC NC   NC NC   NC NC  
B2PLYP NC NC NC NC 58.9 a
0.0 b 		NC NC NC NC   NC   NC 51.4 a
0.0 b 		  NC NC   NC NC NC
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC NC NC NC NC   NC NC   NC NC NC
Configuration interaction CID   NC NC NC 100.2 a
0.0 b 		    NC     NC   NC NC         NC NC  
CISD   NC NC NC 98.8 a
0.0 b 		    NC     NC   NC NC         NC NC NC
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD  
0.0 b 		75.5 a
0.0 b 		63.7 a
0.0 b 		79.6 a
0.0 b 		79.6 a
0.0 b 		76.8 a
0.0 b 		79.3 a
0.0 b 		79.3 a
0.0 b 		NC NC NC NC 69.2 a
0.0 b 		  NC NC   NC NC NC
QCISD(T)         66.0 a
0.0 b 		    NC     NC NC NC NC   NC NC   NC NC NC
QCISD(T)=FULL         NC   NC       NC   NC NC   NC NC   NC NC  
Coupled Cluster CCD   104.5 a
0.0 b 		85.3 a
0.0 b 		99.3 a
0.0 b 		90.3 a
0.0 b 		90.3 a
0.0 b 		87.7 a
0.0 b 		90.6 a
0.0 b 		NC NC NC NC NC NC   NC NC   NC NC NC
CCSD         85.0 a
0.0 b 		NC   NC NC NC NC NC NC NC NC NC NC   NC NC  
CCSD=FULL         NC         NC NC NC NC NC   NC NC   NC NC  
CCSD(T)         68.7 a
0.0 b 		NC NC NC NC NC NC NC NC 59.3 a
0.0 b 		NC NC NC NC NC NC NC
CCSD(T)=FULL         NC           NC NC NC NC   NC NC   NC NC  
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 144.7 a
0.0 b 		118.8 a
0.0 b 		142.0 a
0.0 b 		115.7 a
0.0 b 		145.7 a
0.0 b 		147.2 a
0.0 b 		    96.6 a
0.0 b
density functional BLYP                 NC
B1B95
0.0 b
0.0 b 		            NC
B3LYP 68.2 a
0.0 b 		59.9 a
0.0 b 		65.8 a
0.0 b 		58.4 a
0.0 b 		66.7 a
0.0 b 		66.9 a
0.0 b 		    52.3 a
0.0 b
B3LYPultrafine                 NC
B3PW91                 NC
mPW1PW91                 NC
M06-2X                 NC
PBEPBE                 41.4 a
0.0 b
PBEPBEultrafine                 NC
PBE1PBE                 NC
HSEh1PBE                 NC
TPSSh                 NC
wB97X-D NC NC NC NC NC NC     NC
B97D3                 NC
Moller Plesset perturbation MP2 70.9 a
0.0 b 		61.0 a
0.0 b 		61.9 a
0.0 b 		56.3 a
0.0 b 		75.2 a
0.0 b 		74.4 a
0.0 b 		    41.1 a
0.0 b
MP2=FULL                 NC
MP3                 NC
MP3=FULL                 NC
MP4                 NC
MP4=FULL                 NC
B2PLYP                 NC
B2PLYP=FULL                 NC
Configuration interaction CID                 NC
CISD                 NC
Quadratic configuration interaction QCISD                 NC
QCISD(T)                 NC
QCISD(T)=FULL                 NC
Coupled Cluster CCD                 NC
CCSD                 NC
CCSD=FULL                 NC
CCSD(T)                 NC
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b 		 
0.0 b 		 
MP2FC// B3LYP/6-31G*  
0.0 b
0.0 b 		 
MP2FC// MP2FC/6-31G*    
0.0 b
0.0 b
MP4// HF/6-31G*
0.0 b 		 
0.0 b 		 
MP4// B3LYP/6-31G*  
0.0 b
0.0 b 		 
MP4// MP2/6-31G*    
0.0 b 		 
Coupled Cluster CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b 		 
CCSD// MP2FC/6-31G*      
0.0 b
CCSD(T)// MP2FC/6-31G*      
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.