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Comparison of experiment and theory for aHCH

Species with coordinate aHCH
Species Name
CH3SeH Methane selenol
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
H2NCH2COOH Glycine
C4H10O Ethoxy ethane
CH3OH- Methyl alcohol anion
CH3OH Methyl alcohol
CH3OH+ Methyl alcohol cation
CH3COCH3- acetone anion
CH3COCH3 Acetone
CH3SOCH3 Dimethyl sulfoxide
C2H6O2S Dimethyl sulfone
CH3CCl3 Ethane, 1,1,1-trichloro-
CH4- Methane anion
CH4 Methane
CH4+ Methane cation
CH3Br methyl bromide
C2H6 Ethane
C2H6+ ethane cation
C2H4- Ethylene anion
C2H4 Ethylene
C2H4+ Ethylene cation
CH3Cl Methyl chloride
CH3I methyl iodide
CH3NH2 methyl amine
CH3NH2+ methyl amine cation
CH3SH Methanethiol
CH3SH+ Methanethiol cation
CH2Br2 dibromomethane
C2H5Br Ethyl bromide
CH2BrCl Methane, bromochloro-
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHF Ethene, fluoro-
CH2CHF+ fluoroethene cation
CH3CN- acetonitrile anion
CH3CN Acetonitrile
CH3CN+ Acetonitrile cation
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
CH2Cl2 Methylene chloride
CH2F2 Methane, difluoro-
CH3SCH3 Dimethyl sulfide
C3H6 Cyclopropane
C2H4O Ethylene oxide
CH3CH(CH3)CH3 Isobutane
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3COCl Acetyl Chloride
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
N(CH3)3 Trimethylamine
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
Si(CH3)4 tetramethylsilane
C5H8 1,3-Butadiene, 2-methyl-
CH3COCH2CH3 2-Butanone
CH2CHCH2CH3 1-Butene
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
C2H8N2 Ethylenediamine
CH3CHNOH Acetaldoxime
CH3OCHO methyl formate
C6H10O cyclohexanone
C3H2N2 Malononitrile
C6H12 Cyclohexane
C6H10 cyclohexene
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH3OCH3 Dimethyl ether
CH2C(CH3)CH3 1-Propene, 2-methyl-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
C4H8O2 Ethyl acetate
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C2H5N Aziridine
CH2O2 Dioxirane
C4H6 Bicyclo[1.1.0]butane
C5H8 Spiropentane
C5H8 Bicyclo[2.1.0]pentane
C6H10 Bicyclo[3.1.0]hexane
CH2NN diazomethane
C2H5F fluoroethane
CH2BrF Methane, bromofluoro-
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
CH2CCH2 allene
CH2CO Ketene
CH2CO+ Ketene cation
C5H12 Propane, 2,2-dimethyl-
C6H6 Fulvene
C4H8O2 1,3-Dioxolane, 2-methyl-
CH3CCCH3 2-Butyne
C3H6O Oxetane
CH3OC2H5 Ethane, methoxy-
C4H10O Methyl propyl ether
CH3COF Acetyl fluoride
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
CH3F Methyl fluoride
CH2FCl fluorochloromethane
CH3NC methyl isocyanide
CH3OCl methyl hypochlorite
CH3SeCH3 dimethylselenide
CH3CCl2CH3 Propane, 2,2-dichloro-
C5H6S Thiophene, 3-methyl-
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
CH3ONO Methyl nitrite
C4H5N (E)-2-Butenenitrile
C5H12O Butane, 1-methoxy-
C3H6O2 1,3-Dioxolane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C4H6 Cyclobutene
H2CS- thioformaldehyde anion
H2CS Thioformaldehyde
H2CS+ thioformaldehyde cation
C5H4O2 4-Cyclopentene-1,3-dione
CH3SiH3 methyl silane
SiH2(CH3)2 dimethylsilane
C5H8 Cyclobutane, methylene-
C4H6O Cyclobutanone
GeH3CH3 methyl germane
C5H10S 2H-Thiopyran, tetrahydro-
C5H10 Cyclopropane, 1,1-dimethyl-
C4H6O Furan, 2,5-dihydro-
C4H6S Thiophene, 2,5-dihydro-
CH2NH Methanimine
CH3O- methoxy anion
CH3O Methoxy radical
CH3O+ Methoxy cation
CH3CH2O Ethoxy radical
CH3- methyl anion
CH3 Methyl radical
CH3+ methyl cation
CH2- methylene anion
CH2 Methylene
CH2+ methylene cation
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C4H5N Cyclopropanecarbonitrile
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
CH2Cl chloromethyl radical
CH3S thiomethoxy
C5H6 Propellane
CH2PH H2CPH
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) 6-311+G(3df,2pd) TZVP Def2TZVPP 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 daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 2.1369 1.9394 1.9394 1.9386 1.9407 1.9392 1.3110 1.9393 1.9370 2.0372 1.9367 0.418 10.4385 8.1395 1.9393 1.9378 1.0124 1.9390 1.9375 1.160 1.78 1.451 1.15 1.521 1.121 0.317 0.417 0.23 0.872
ROHF   2.511 2.214 1.811 2.611 2.117 2.017 2.217 1.811       1.74   2.017 2.017 2.08 1.98 2.08 2.08   0.62     0.03        
density functional LSDA 2.6149 2.4172 2.5157 2.5159 2.5182 2.5176 2.5176 2.5183 2.5176 2.6173 0.726 0.618 1.245 0.98 2.6176 2.5176 0.615 2.5173 1.770 0.615 1.84 1.56 1.64 1.55 1.28 0.617 0.617    
BLYP 2.1365 1.9390 1.6356 2.0390 10.2403 2.0393 2.0393 1.7345 2.0370 2.1371 0.826 0.518 1.157 1.28 2.0383 2.0387 0.515 2.0320 0.943 0.515 1.87 1.46 1.34 1.88 1.611 0.517 0.517    
B1B95 2.1355 2.0275 1.9360 2.0362 2.0356 2.0363 1.9389 2.0366 2.0362 2.0358 0.727 0.418 1.057 0.98 2.0364 2.0364 0.515 2.0357 11.7289 0.515 1.77 1.46 1.35 1.511 1.314 0.19 0.411    
B3LYP 2.1375 1.9375 1.8391 2.0390 2.0386 2.0393 1.9390 2.0396 1.8120 2.0396 2.0303 0.518 10.3394 10.2404 2.0393 2.7375 1.363 1.6284 10.4384 1.160 1.88 1.551 1.35 1.320 1.223 0.417 0.517   0.972
B3LYPultrafine 0.818 1.253 0.818 0.718 2.0355 1.153 1.6138 1.153 0.518 0.726 0.726 0.518 1.153 1.08 1.157 1.6278 0.515 1.057 1.9398 0.515 1.43 1.35 1.34 1.15 0.98 0.417 0.517    
B3PW91 1.8116 1.9391 1.8391 2.0391 2.0387 2.0393 1.6354 2.0395 1.9119 2.0377 0.726 0.518 1.157 1.08 2.0393 2.1389 0.515 2.0320 1.8176 0.515 1.77 1.46 1.44 1.78 1.411 0.417 0.517    
mPW1PW91 1.9127 1.9389 1.9166 2.0383 1.9385 1.9386 1.9387 1.9390 2.0374 2.0371 0.726 0.418 1.057 0.98 1.7380 1.6280 0.515 2.0332 1.264 0.515 1.77 1.46 1.44 1.78 1.411 0.417 0.517    
M06-2X 1.967 1.167 10.2396 1.267 10.1406 1.167 1.167 1.267 1.167 1.8191 0.626 0.318 0.957 1.08 1.167 1.8191 0.415 1.064 1.8188 0.415 1.77 1.26 1.34 1.78 1.411 0.317 0.317    
PBEPBE 1.8115 2.0369 1.5125 1.7122 2.0383 2.0383 2.0383 2.0386 2.0374 2.1371 2.0312 0.518 1.157 10.2404 2.1364 2.0383 0.515 1.682 2.7228 0.515 1.88 1.79 1.44 1.78 1.411 0.517 0.517   0.972
PBEPBEultrafine 0.918 1.353 0.818 0.718 2.0365 1.253 1.153 1.253 0.618 0.826 0.726 0.518 1.153 1.08 1.257 1.157 0.515 1.157 1.157 0.515 1.63 1.35 1.44 1.25 1.08 0.517 0.517    
PBE1PBE 2.057 1.144 1.157 1.157 10.3396 1.157 1.057 1.157 1.157 1.157 0.726 0.418 1.057 0.98 1.157 1.057 0.515 1.057 1.057 0.515 1.63 1.35 1.44 1.25 1.08 0.417 0.517    
HSEh1PBE 1.967 11.1398 1.167 1.367 10.1406 1.367 10.1406 1.367 1.267 1.367 0.726 0.418 1.057 0.98 1.367 11.1403 0.515 1.264 1.264 0.515 1.77 1.46 1.44 1.68 1.411 0.417 0.517    
TPSSh 1.630 1.252 1.052 1.252 10.1409 1.152 10.1408 1.152 0.830 10.3399 1.28   1.149 1.18 1.152 10.1409 0.827 1.152 1.052 0.827 1.23 1.35 1.34 1.15 0.98 0.417 0.417    
wB97X-D 1.631 0.931 10.2399 0.831 8.1392 0.831 8.1392 0.731 8.1392 0.731 0.98   8.1392 0.98 8.2386 8.1392 0.728 0.731 8.1392 0.728 1.53 1.24 1.33 1.43 1.33 0.317 0.417    
B97D3 1.623 10.2400 1.123 1.223 10.3397 1.023 10.2401 0.923 10.2401 0.823 10.2404   0.923 1.28 1.023 10.2401 0.920 1.023 10.2401 0.920 1.43 1.23 1.23 1.23 1.23 0.417 0.417    
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) 6-311+G(3df,2pd) TZVP Def2TZVPP 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 daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.1118 1.9390 1.8390 1.9383 12.6407 1.9395 1.9389 11.0397 1.9374 2.0283 0.529 0.318 10.4385 8.0403 1.9395 1.8366 1.043 1.6279 11.6297 1.043 1.58 15.951 1.05 1.228 0.931 0.217 0.217 0.13 0.872
MP2=FULL 2.1120 1.7296 1.9165 1.7162 2.0392 1.6351 1.6355 1.9381 1.7119 2.0208 0.526 0.318 1.057 0.98 1.6296 7.4320 1.043 1.266 1.8186 1.043 1.58 15.554 1.15 1.228 0.931 0.217 0.217   0.872
ROMP2 4.38 2.48 2.48 2.28 2.18 2.28 1.98 2.08 2.08 2.18     1.74   2.28 1.98   1.98       0.41     0.03   0.32    
MP3 0.618 0.718 0.718 0.718 1.9349 0.418 10.2405 0.418 0.318 0.418 0.626 0.318 1.053 0.98 1.053 0.953 0.315 0.318 0.318 0.27 1.44 1.25 1.14 1.15 0.88 0.317 0.317    
MP3=FULL   0.931 0.931 0.931 10.1409 0.731 10.5379 0.731 0.731 0.731 0.98   1.047 0.98 1.147 0.947   0.731 0.631   1.53 1.15 1.24 1.15 0.88 0.317 0.217    
MP4 1.230 1.4112 0.721 0.620 9.2184 0.418 0.318 1.035 1.371 0.524 0.619 0.318 1.141 2.31 1.241 1.149 0.315 0.937 0.829 0.315 1.67 1.26 1.14 1.58 1.311 0.38 0.28    
MP4=FULL 0.818 1.441 0.818 0.618 1.341 0.418 0.318 0.418 1.141 0.518 0.619 0.318 0.216 2.31 1.241 0.732 0.315 0.937 0.726 0.315 1.53 1.15 1.14 1.15 0.88 0.38 0.28    
B2PLYP 2.053 1.253 1.153 1.253 10.3399 1.153 1.064 1.153 1.055 1.9181 0.816 0.48 1.051 1.08 1.153 10.4389 0.48 1.053 1.8181 0.48 1.43 1.25 1.24 1.15 0.98 0.317 0.317    
B2PLYP=FULL 2.051 1.164 1.151 1.251 1.064 1.151 1.064 1.151 1.051 1.151 1.08   1.051 1.08 1.151 1.051   1.051 1.051   1.43 1.25 1.24 1.15 0.98 0.317 0.317    
B2PLYP=FULLultrafine 2.332 1.132 1.032 1.032 2.0332 0.932 0.832 0.832 0.832 0.832 1.08   0.732 1.08 0.832 0.732   0.832 0.732   1.43 1.14 1.23 1.33 1.23 0.317 0.317    
Configuration interaction CID 0.618 1.8141 1.6127 1.5124 1.5331 0.723 0.421 1.5140 0.423 0.624 0.526 0.318 0.216 0.88 0.526 0.730 0.315 0.318 0.318 0.17 1.53 1.25 1.24 1.25 0.98 0.317 0.317    
CISD 0.718 1.7155 1.6127 1.6124 1.6333 0.837 0.318 1.5127 0.423 0.624 0.526 0.318 0.216 0.98 0.526 0.630 0.315 0.318 0.318 0.17 1.53 1.25 1.24 1.15 0.98 0.317 0.317    
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) 6-311+G(3df,2pd) TZVP Def2TZVPP 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 daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.146 3.9340 1.8140 1.8155 2.0297 1.7178 1.5181 1.6287 1.4269 1.8208 0.626 0.318 1.057 0.98 1.7181 1.8196 0.315 1.064 1.8180 0.17 1.68 1.69 1.24 1.214 1.117 0.317 0.314    
QCISD(T) 0.718 0.721 0.721 0.618 10.3135 0.922 0.626 1.039 0.428 0.418 0.619 0.318 1.141 2.41 1.254 1.042 0.315 1.141 0.829 0.315 1.53 1.15 1.14 1.214 1.118 0.38 0.28    
QCISD(T)=FULL         1.331   1.331             2.31 1.331 0.822 0.915 1.027 0.919 0.714 1.53 1.14 1.23 1.43 0.87 0.38 0.28    
QCISD(TQ) 0.618 0.718 0.812 0.812 1.021 0.418 0.921 0.412 0.318 0.418 0.318 0.315 0.216   1.021 0.815 0.511 0.721 0.512 0.94         0.03        
QCISD(TQ)=FULL         1.115   1.015               1.115 0.412 0.510 0.815 0.511 0.84         0.03        
Coupled Cluster CCD 1.146 1.5153 1.8143 1.8153 6.9376 1.8152 1.8145 1.7170 1.1105 1.2107 0.526 0.318 1.057 0.98 1.6173 1.090 0.315 1.169 0.953 0.27 1.58 1.26 1.15 1.226 1.029 0.317 0.317    
CCSD 0.618 0.718 0.718 0.718 1.9221 0.922 0.723 0.940 0.525 1.8174 0.626 0.318 1.051 0.98 1.166 1.8188 0.828 0.954 1.8177 0.823 1.53 1.25 1.24 1.15 0.89 0.314 0.314    
CCSD=FULL 0.618 0.718 0.718 0.718 1.9181 0.418 0.318 0.418 0.318 1.8174 0.526 0.315 1.048 0.98 1.148 1.8178 0.828 0.954 1.3174 0.715 1.53 1.25 1.24 1.25 0.89 0.314 0.314    
CCSD(T) 0.718 1.624 0.721 0.618 4.0169 4.276 1.038 1.039 0.935 0.719 0.619 0.318 1.141 2.41 1.257 1.148 0.825 1.249 1.037 0.822 1.58 1.68 1.05 1.222 1.023 0.38 0.28    
CCSD(T)=FULL 0.718 0.718 0.718 0.618 1.359 0.418 0.318 0.418 0.318 0.518 0.619 0.318 1.141 2.31 1.254 1.044 0.822 1.144 0.829 0.620 1.58 1.26 1.05 1.222 1.025 0.38 0.28    
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) 6-311+G(3df,2pd) TZVP Def2TZVPP 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 daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.317 0.417 0.23 0.872 1.9393 1.9373 1.9391 1.9373 1.9387 1.9390
density functional LSDA 0.617 0.617     0.318 0.318 0.418 0.418 0.518 0.518
BLYP 0.517 0.517     0.318 0.318 0.418 0.418 0.418 0.418
B1B95 0.19 0.411     1.9366 1.9354 0.427 0.424 0.424 0.427
B3LYP 0.417 0.517   0.972 1.9390 1.9369 2.0390 2.0370 2.0389 2.0392
B3LYPultrafine 0.417 0.517     0.318 0.318 0.418 0.418 0.418 0.418
B3PW91 0.417 0.517     0.318 0.318 0.418 0.418 0.418 0.418
mPW1PW91 0.417 0.517     0.318 0.318 0.418 0.418 0.418 0.418
M06-2X 0.317 0.317     0.318 0.318 0.418 0.318 0.418 0.418
PBEPBE 0.517 0.517   0.972 0.318 0.318 0.418 0.418 0.418 0.418
PBEPBEultrafine 0.517 0.517     0.318 0.318 0.418 0.418 0.418 0.418
PBE1PBE 0.417 0.517     0.318 0.318 0.418 0.418 0.418 0.418
HSEh1PBE 0.417 0.517     0.318 0.318 0.418 0.418 0.418 0.418
TPSSh 0.417 0.417                
wB97X-D 0.317 0.417     0.931 0.527 0.931 0.627 0.831 0.831
B97D3 0.417 0.417                
Moller Plesset perturbation MP2 0.217 0.217 0.13 0.872 1.9384 1.9363 1.9380 1.9364 1.9391 1.9390
MP2=FULL 0.217 0.217   0.872 0.418 0.418 0.418 0.318 0.318 0.318
ROMP2   0.32                
MP3 0.317 0.317     0.418 0.418 0.518 0.318 0.418 0.418
MP3=FULL 0.317 0.217                
MP4 0.38 0.28     0.318 0.418 0.418 0.318 0.418 0.318
MP4=FULL 0.38 0.28     0.318 0.418 0.418 0.318 0.418 0.318
B2PLYP 0.317 0.317     0.38 0.18 0.48 0.48 0.58 0.58
B2PLYP=FULL 0.317 0.317                
B2PLYP=FULLultrafine 0.317 0.317                
Configuration interaction CID 0.317 0.317     0.418 0.318 0.418 0.318 0.418 0.418
CISD 0.317 0.317     0.418 0.318 0.418 0.318 0.418 0.418
Quadratic configuration interaction QCISD 0.317 0.314     0.418 0.318 0.418 0.318 0.418 0.418
QCISD(T) 0.38 0.28     0.418 0.418 0.418 0.318 0.418 0.418
QCISD(T)=FULL 0.38 0.28                
QCISD(TQ)         0.418 0.418 0.518 0.318 0.418 0.418
Coupled Cluster CCD 0.317 0.317     0.418 0.418 0.518 0.318 0.418 0.418
CCSD 0.314 0.314     0.418 0.318 0.518 0.318 0.418 0.418
CCSD=FULL 0.314 0.314     0.418 0.318 0.518 0.318 0.418 0.418
CCSD(T) 0.38 0.28     0.418 0.418 0.418 0.318 0.418 0.418
CCSD(T)=FULL 0.38 0.28     0.418 0.418 0.418 0.318 0.418 0.418
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.