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.D.4. (XII.A.2.)

Comparison of experiment and theory for aHCCl

Species with coordinate aHCCl
Species Name
CHCl3 Chloroform
CH3Cl Methyl chloride
CH3Cl+ Methyl chloride cation
CH2Cl2 Methylene chloride
CHF2Cl difluorochloromethane
CH2ClCHClCH3 Propane, 1,2-dichloro-
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CH2FCl fluorochloromethane
CH2ClI chloroiodomethane
CHFClBr fluorochlorobromomethane
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
HCCl Chloromethylene
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets
rms differences (calculated - experiment) in degrees
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.722 2.322 1.222 1.720 1.220 1.320 0.712 1.320 1.320 1.320 1.219 1.120 1.320 1.320 0.914 1.320 1.320 0.712 0.23 1.015 0.13 0.13 0.23 0.13 0.17 0.111 1.320
density functional LSDA 4.16 3.27 1.79 2.06 1.36 1.29 0.99 1.16 1.19 1.39   0.32 1.29 1.19   0.89 0.52   1.03 0.57 0.83 0.83 0.57 0.73 0.14 0.43 0.63
BLYP 2.822 3.322 1.922 2.220 1.520 1.620 1.420 1.520 1.620 1.720 0.311 0.512 1.620 1.520   1.416 0.311   0.23 0.37 0.13 0.13 0.37 0.13 0.44 0.411 0.311
B1B95 2.522 0.213 1.422 1.620 1.117 1.320 1.220 1.220 1.319 1.420 0.311 0.312 1.420 1.320   1.220 1.516   0.63 0.37 0.43 0.53 0.37 0.43 0.14 0.211 0.211
B3LYP 2.522 2.822 1.522 1.920 1.420 1.420 1.220 1.420 1.015 1.520 1.316 1.120 1.520 1.420 0.312 0.917 1.320 0.412 0.43 1.115 0.13 0.23 0.27 0.13 0.27 0.211 0.211
B3LYPultrafine   1.613     1.420 0.311 1.317 0.311   0.311 0.211 0.311 0.312 1.318   0.212 1.320   0.43 0.27 0.13 0.23 0.27 0.13 0.24 0.211 0.211
B3PW91 2.717 2.622 1.522 1.720 1.320 1.420 1.318 1.320 1.015 1.420 0.311 0.312 1.420 1.420   1.216 1.515   0.53 0.37 0.43 0.43 0.37 0.43 0.24 0.211 0.211
mPW1PW91 2.617 2.522 1.217 1.620 1.320 1.320 1.218 1.320 1.320 1.420 0.311 0.312 1.420 1.117   1.217 0.312   0.63 0.37 0.43 0.43 0.37 0.43 0.14 0.111 0.211
M06-2X 1.714 1.414 1.222 0.512 1.120 0.312 0.312 0.312 0.212 1.516 0.211 0.112 0.212 1.516   0.212 1.516   0.43 0.27 0.33 0.33 0.27 0.33 0.04 0.211 0.111
PBEPBE 3.017 3.022 1.617 1.515 1.420 1.520 1.220 1.420 1.520 1.620 0.311 0.412 1.520 1.119   0.312 1.017   0.63 0.37 0.33 0.43 0.37 0.33 0.27 0.211 0.211
PBEPBEultrafine   1.613     1.420 0.411 0.411 0.411   0.411 0.311 0.311 0.512 0.312   0.312 0.212   0.63 0.37 0.33 0.43 0.37 0.33 0.34 0.211 0.211
PBE1PBE 1.814 0.213 0.214 0.512 1.320 0.412 0.412 0.412 0.312 0.312 0.311 0.312 0.312 0.312   0.212 0.312   0.63 0.37 0.43 0.53 0.37 0.43 0.14 0.211 0.211
HSEh1PBE 1.814 2.422 0.214 0.512 1.220 0.412 1.120 0.412 0.312 0.312 0.311 0.312 0.312 1.220   0.212 0.312   0.63 0.37 0.43 0.53 0.37 0.43 0.14 0.211 0.211
TPSSh 1.613 1.613 0.313 0.711 1.520 0.311 1.520 0.311 0.311 1.720 0.211 0.311 0.211 1.620 0.211 0.311 0.211 0.211 0.13 0.17 0.03 0.03 0.17 0.13 0.34 0.311 0.211
wB97X-D 1.513 1.313 1.722 0.411 1.520 0.311 1.520 0.311 1.620 0.311 0.211 1.520 1.520 1.620 0.211 0.111 1.620 0.211 0.53 0.27 0.33 0.33 0.27 0.33 0.14 0.111 0.211
B97D3 1.713 2.222 0.313 0.711 1.520 0.411 1.520 0.411 1.620 0.411 1.620 1.520 0.311 1.620 0.311 0.311 1.420 0.311 0.43 0.27 0.13 0.23 0.27 0.13 0.34 0.311 0.311
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.214 2.719 1.419 1.617 1.617 1.317 1.217 1.617 1.317 1.814 0.38 1.217 1.417 1.814 0.49 1.114 1.813 0.49 0.83 1.315 0.33 0.73 0.37 0.33 0.17 0.28 0.28
MP2=FULL 2.214 2.616 1.214 1.012 1.617 1.317 1.317 1.317 0.812 1.814 0.48 0.49 1.414 1.814 0.59 0.29 1.913 0.59 0.83 1.315 0.43 0.73 0.37 0.33 0.17 0.28 0.28
MP3         1.117   1.520       0.37 0.38 0.48 0.28         0.73 0.43 0.23 0.63 0.43 0.23 0.04 0.17 0.17
MP3=FULL   1.48 0.18 0.68 1.420 0.58 1.319 0.48 0.48 0.48 0.37 0.38 0.48 0.28   0.18 0.28   0.73 0.43 0.33 0.63 0.43 0.23 0.04 0.17 0.17
MP4   3.012     1.017     0.63 0.812   0.27 0.39 0.39 0.29   0.29 0.29   0.73 0.43 0.23 0.63 0.43 0.13 0.04 0.17 0.07
MP4=FULL   1.99     0.69       0.49   0.37   0.49 0.39   0.29 0.28   0.83 0.53 0.33 0.63 0.43 0.23 0.04 0.17 0.17
B2PLYP 1.610 1.810 0.210 0.78 1.616 0.38 0.48 0.28 0.28 1.712 0.28 0.28 0.28 1.816   0.28 1.712   0.53 0.27 0.23 0.33 0.27 0.23 0.24 0.28 0.18
B2PLYP=FULL 1.610 1.810 0.210 0.78 0.48 0.38 0.48 0.28 0.28 0.38 0.28 0.28 0.28 0.18   0.28 0.18   0.53 0.27 0.23 0.33 0.27 0.23 0.24 0.28 0.18
B2PLYP=FULLultrafine 1.413 1.613 0.213 0.611 1.014 0.411 0.411 0.311 0.311 0.311 0.211 0.311 0.211 0.211   0.211 0.211   0.53 0.27 0.17 0.33 0.27 0.23 0.24 0.211 0.111
Configuration interaction CID   2.514 1.014 0.912 1.120     0.812     0.37   0.47 0.37         0.73 0.37 0.33 0.63 0.37 0.33 0.04 0.17 0.27
CISD   2.614 1.014 1.012 1.217     0.812     0.37   0.37 0.37         0.63 0.37 0.33 0.53 0.37 0.33 0.04 0.07 0.17
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.421 1.114 1.212 1.417 0.812 0.612 0.917 1.218 1.517 0.37 0.39 0.811 1.516   0.29 1.516   0.73 0.43 0.23 0.63 0.43 0.23 0.04 0.07 0.17
QCISD(T)         0.812     0.38     0.27 0.39 0.39 0.29   0.29 0.29   0.73 0.33 0.13 0.53 0.43 0.13 0.04 0.17 0.07
QCISD(T)=FULL         0.45   0.65       0.14   0.05 0.15 0.04 0.35 0.04 0.14   0.04     0.04   0.14 0.14 0.04
Coupled Cluster CCD   2.614 1.114 1.012 1.319 0.812 0.712 0.812 0.812 1.012 0.37 0.49 0.711 0.49 1.11 0.29 0.49 1.11 0.73 0.53 0.33 0.63 0.53 0.33 0.04 0.17 0.27
CCSD         1.417 0.57 0.47 0.47 0.47 1.615 0.37 0.39 0.39 1.516 0.45 0.29 1.616 0.55 0.73 0.43 0.23 0.63 0.43 0.23 0.04 0.07 0.17
CCSD=FULL         1.416         1.615 0.37 0.39 0.49 1.516 0.58 0.29 1.616 1.21 0.73 0.37 0.43 0.63 0.37   0.04 0.07 0.27
CCSD(T)   1.93     0.917 0.58 0.68 0.38 0.48 0.28 0.27 0.39 0.39 0.29 0.38 0.29 0.28 0.38 0.73 0.33 0.13 0.53 0.43 0.13 0.04 0.17 0.07
CCSD(T)=FULL         0.69           0.37 0.39 0.39 0.39 0.38 0.29 0.38 0.45 0.73 0.37 0.33 0.53 0.37 0.23 0.04 0.17 0.17
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
rms differences (calculated - experiment) in degrees
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 1.422 1.219 1.522 1.219 1.522 1.522 0.02   1.522
density functional LSDA             0.62    
BLYP             0.12   0.313
B1B95 1.418 1.318         0.22   0.313
B3LYP 1.722 1.319 1.622 1.319 1.622 1.622 0.12   1.522
B3LYPultrafine             0.12   0.213
B3PW91             0.22   0.313
mPW1PW91             0.22   0.313
M06-2X             0.22   0.213
PBEPBE             0.22   1.622
PBEPBEultrafine             0.22   0.313
PBE1PBE             0.22   0.313
HSEh1PBE             0.22   0.313
TPSSh             0.12   0.213
wB97X-D 0.613 0.210 0.613 0.210 0.613 0.513 0.12   0.213
B97D3             0.32   0.313
Moller Plesset perturbation MP2 1.419 1.316 1.419 1.216 1.419 1.419 0.22   1.719
MP2=FULL             0.22   0.310
MP3             0.02   0.37
MP3=FULL             0.12   0.37
MP4             0.12   0.27
MP4=FULL             0.12   0.27
B2PLYP             0.12   0.210
B2PLYP=FULL             0.12   0.210
B2PLYP=FULLultrafine             0.12   0.213
Configuration interaction CID             0.02   0.39
CISD             0.02   0.29
Quadratic configuration interaction QCISD             0.02   0.39
QCISD(T)             0.02   0.29
QCISD(T)=FULL             0.12   0.06
Coupled Cluster CCD             0.02   0.39
CCSD             0.02   0.39
CCSD=FULL             0.12   0.39
CCSD(T)             0.02   0.29
CCSD(T)=FULL             0.12   0.29
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.