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Comparison of experiment and theory for aFCF

Species with coordinate aFCF
Species Name
CH2F2 Methane, difluoro-
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
CHF2Cl difluorochloromethane
CHF3 Methane, trifluoro-
CF3Br Bromotrifluoromethane
CF2Cl2 difluorodichloromethane
CF3Cl Methane, chlorotrifluoro-
CF4 Carbon tetrafluoride
CF3COOH trifluoroacetic acid
C3F8 perfluoropropane
CF2CCl2 difluorodichloroethylene
C2F4 Tetrafluoroethylene
C2F4+ Tetrafluoroethylene cation
CF2O Carbonic difluoride
CF3CN Acetonitrile, trifluoro-
CF3CN+ Acetonitrile, trifluoro- cation
C2HF3 Trifluoroethylene
C2HF3+ Trifluoroethylene cation
CF3OF Trifluoromethylhypofluorite
CH3CF3 Ethane, 1,1,1-trifluoro-
F2CCCF2 tetrafluoroallene
CF2- Difluoromethylene anion
CF2 Difluoromethylene
CF2+ Difluoromethylene cation
CF3- Trifluoromethyl anion
CF3 Trifluoromethyl radical
CF3+ Trifluoromethyl cation
CF3I trifluoroiodomethane
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.050 0.950 0.750 0.750 0.650 0.650 0.632 0.653 0.650 0.648 0.533 0.650 1.653 0.650 0.650 0.55 0.647 0.644 0.56 1.05 0.11 0.31 0.611
ROHF   0.83 0.83   0.53 0.53 0.53 0.53           0.53 0.63                
density functional LSDA 1.47 0.810 0.87 0.77 0.818 0.611 0.511 0.514 0.511 0.511   1.03   0.511 0.511   0.48 0.94          
BLYP 1.450 1.350 1.045 0.850 1.750 0.850 0.650 0.748 0.750 0.848 0.52 0.89 0.52 0.750 0.750   0.632 0.76          
B1B95 1.250 0.741 0.850 0.850 0.749 0.750 0.650 0.753 0.750 0.847 0.82 0.89 0.82 0.750 0.750   0.646 1.231          
B3LYP 1.250 1.150 0.950 0.850 0.750 0.750 0.650 0.750 0.825 0.848 0.531 0.750 1.653 0.750 0.750 0.66 0.730 1.450 0.66 1.05 0.61 0.21 0.611
B3LYPultrafine   0.66     0.750 0.76 0.713 0.76     0.72 0.76 0.72 0.89 0.727   0.76 0.847          
B3PW91 1.125 1.150 0.950 0.850 0.750 0.750 0.645 0.753 0.825 0.748 0.82 0.89 0.82 0.750 0.750   0.532 1.312          
mPW1PW91 1.125 1.150 0.925 0.850 0.743 0.750 0.650 0.753 0.750 0.748 0.92 0.89 0.82 0.750 0.732   0.635 0.86          
M06-2X 1.09 0.69 0.853 0.79 1.650 0.79 0.89 0.712 0.89 1.316 0.82 0.89 0.82 0.89 1.218   0.76 1.215          
PBEPBE 1.225 1.250 0.924 0.921 0.850 0.850 0.650 0.753 0.750 0.848 0.531 0.89 1.653 0.749 0.750   0.76 1.016         0.611
PBEPBEultrafine   0.76     0.839 0.86 0.76 0.76     0.62 0.76 0.62 0.89 0.89   0.76 0.76          
PBE1PBE 0.99 0.78 0.79 0.89 0.750 0.89 0.89 0.712 0.89 0.77 0.92 0.89 0.82 0.89 0.89   0.76 0.86          
HSEh1PBE 0.99 1.150 0.79 0.89 0.641 0.89 0.650 0.89 0.89 0.77 0.82 0.89 0.82 0.89 0.750   0.76 1.07          
TPSSh 1.03 0.76 0.76 0.66 1.847 0.76 1.747 0.76 0.53 1.748 0.62 0.76 0.62 0.66 1.747   0.76 0.76          
wB97X-D 1.23 0.23 1.853 0.53 1.750 0.93 1.650 0.83 1.750 0.21 1.02 1.750 1.02 1.650 1.750   0.83 1.750          
B97D3 0.62 1.852 0.42 0.22 1.849 0.82 1.749 0.72 1.749   1.750 0.82 0.72 0.62 1.749   0.62 0.749          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.125 1.150 0.850 0.850 1.753 0.750 0.650 1.753 0.750 1.136 0.92 0.750 1.753 0.750 1.242   0.623 1.331   0.95 0.11 0.11 0.511
MP2=FULL 1.324 1.032 0.921 0.921 1.250 0.645 0.645 0.753 0.825 1.327 0.92 0.89 0.82 0.732 1.339   0.821 1.315   1.05 0.11 0.21 0.511
MP3         0.749   1.747       1.22 0.96 1.12 0.96 0.96                
MP3=FULL   0.33 0.23 1.03 1.747 1.03 1.747 1.13 1.13 0.11 1.32 0.96 1.22 0.96 0.96   0.93 0.93          
MP4   1.113 0.81   0.730       0.711     0.87   0.77 0.521   0.74 0.41          
MP4=FULL   0.77     0.77       0.77         0.77 0.74   0.74 0.31          
B2PLYP 1.09 0.79 0.79 0.89 0.948 0.79 0.712 0.89 0.712 1.316 0.72 0.89 0.72 0.89 1.750   0.76 1.215          
B2PLYP=FULL 1.09 1.412 0.79 0.89 0.912 0.79 0.912 0.89 0.89 0.77 0.82 0.89 0.72 0.89 0.89   0.76 0.76          
B2PLYP=FULLultrafine 1.13 0.33 0.33 0.43 0.821 0.73 0.63 0.63 0.63 0.11 0.72 0.73 0.72 0.63 0.73   0.63 0.63          
Configuration interaction CID   0.914 0.714 0.814 0.538     0.717     1.12   1.02 1.02 1.02                
CISD   1.014 0.714 0.814 0.634     0.717     1.12   1.02 0.92 1.02                
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 0.61 1.145 0.922 0.922 1.133 0.822 0.823 0.735 0.640 1.317 1.22 0.99 1.12 0.823 1.219   0.97 1.411          
QCISD(T)         0.812     0.11 0.31     0.87   0.98 0.98   0.74 0.41          
QCISD(T)=FULL         0.74   0.74             0.74 0.74   0.74 0.41          
Coupled Cluster CCD 0.71 1.022 0.922 0.922 1.148 0.919 0.825 0.825 0.911 0.98 1.22 0.99 1.12 0.824 0.913   0.89 1.06     0.21 0.11  
CCSD         1.031 1.22 1.22 1.32 1.13 1.413 1.22 0.99 1.12 0.89 1.218   0.86 1.49          
CCSD=FULL         1.415         1.510 1.22 0.99 1.12 0.89 1.218   0.86 1.312          
CCSD(T)         0.532 0.53   0.11 0.31     0.77   0.77 0.23   0.74 0.41       0.01  
CCSD(T)=FULL         0.77             0.77   0.77 0.74   0.74 0.31       0.11  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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       0.611 0.953 0.647 0.953 0.647 0.953 0.953
density functional B1B95         0.731 0.631        
B3LYP       0.611 0.953 0.747 0.953 0.647 0.953 0.953
PBEPBE       0.611            
wB97X-D         0.93 1.23 0.73 0.83 0.63 0.73
Moller Plesset perturbation MP2       0.511 1.053 0.747 1.053 0.647 1.153 1.153
MP2=FULL       0.511            
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.