National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
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I.B.1.d.2.

Bonds types in CCCBDB

This table lists the bond types and how many molecules with each bond type are in the CCCBDB. Examples
C-CCarbon carbon single bond
C=CCarbon carbon double bond
C#CCarbon carbon triple bond
C:CCarbon carbon aromatic bond
H.OHyrdogen bond
The bonds are listed with the lowest atomic number first and then sorted alphabetically. For example Al-H is listed as H-Al.
Click on the species for the experimental data.
Bond type Quantity Typical Species List all species Experimental data
Al#Al 1 Al2-   Experimental data
Al#P 1 AlP   Experimental data
Al=S 2 AlS+ List all species Experimental data
Al-Al 3 Al2H6 List all species Experimental data
Al-Br 2 AlBr3 List all species Experimental data
Al-C 1 AlCN   Experimental data
Al-Cl 7 AlFCl2 List all species Experimental data
Al-Ga 1 AlGa   Experimental data
Al-I 1 AlI   Experimental data
Al-N 1 AlNC   Experimental data
Al-S 1 AlS   Experimental data
Ar-Ar 2 Ar2+ List all species Experimental data
As=Se 1 AsSe   Experimental data
As-As 2 As4 List all species Experimental data
As-Br 1 AsBr3   Experimental data
B#N 1 BN   Experimental data
B#O 1 BO-   Experimental data
B#P 1 BP   Experimental data
B:N 1 B3N3H6   Experimental data
B=C 3 CH2BOH List all species Experimental data
B=F 2 BF+ List all species Experimental data
B=N 3 HBNH List all species Experimental data
B=O 6 HBO List all species Experimental data
B=S 3 HBS List all species Experimental data
B-Al 1 BAl   Experimental data
B-B 13 HBHHBH List all species Experimental data
B-Br 2 BBr3 List all species Experimental data
B-C 6 CH3BO List all species Experimental data
B-Cl 9 NH3BCl3 List all species Experimental data
Be=F 1 BeF+   Experimental data
Be=N 2 BeN- List all species Experimental data
Be=O 3 BeO+ List all species Experimental data
Be=S 2 BeS+ List all species Experimental data
Be-B 1 BeB   Experimental data
Be-Be 3 Be2+ List all species Experimental data
Be-Br 1 BeBr2   Experimental data
Be-C 1 BeC   Experimental data
Be-Cl 4 BeCl2 List all species Experimental data
Be-F 3 BeF2 List all species Experimental data
Be-Mg 1 BeMg   Experimental data
Be-N 1 BeN+   Experimental data
Be-Na 1 NaBe   Experimental data
Be-O 3 BeOH List all species Experimental data
Be-S 1 BeS   Experimental data
B-F 11 NH3BF3 List all species Experimental data
B-Ga 1 BGa   Experimental data
B-H 2 NH2BHNH2 List all species Experimental data
B-N 6 NH3BF3 List all species Experimental data
B-O 6 H3BO3 List all species Experimental data
B-P 1 BH3PH3   Experimental data
Br-Br 4 Br3- List all species Experimental data
Br-I 1 IBr   Experimental data
B-S 1 BS   Experimental data
B-Si 1 BSi   Experimental data
C#C 52 SiC2 List all species Experimental data
C#Ca 1 CaC   Experimental data
C#N 74 ZnNC List all species Experimental data
C#O 5 Fe(CO)5 List all species Experimental data
C#P 5 HCP+ List all species Experimental data
C#S 1 HCS+   Experimental data
C:C 65 Fe(C5H5)2 List all species Experimental data
C:N 14 C6H7N List all species Experimental data
C_C 1 CHCl2CHCl2   Experimental data
C=Al 1 AlC   Experimental data
C=C 285 HOCHCCHOH List all species Experimental data
C=F 2 CF+ List all species Experimental data
C=Ge 1 GeC   Experimental data
C=N 73 NHCHSH List all species Experimental data
C=O 191 OCSe List all species Experimental data
C=P 2 PF3CH2 List all species Experimental data
C=S 32 SCTe List all species Experimental data
C=Se 6 SCSe List all species Experimental data
C=Si 4 SiC+ List all species Experimental data
C=Te 1 SCTe   Experimental data
Ca-Br 2 CaBr2 List all species Experimental data
Ca-Ca 1 Ca2   Experimental data
C-Al 1 Al(CH3)3   Experimental data
C-As 1 As(CH3)3   Experimental data
C-Br 48 HCCBr List all species Experimental data
C-C 622 NH2COOC2H5 List all species Experimental data
C-Cl 150 SiH3CCl3 List all species Experimental data
C-Cu 2 CuCN List all species Experimental data
C-F 135 SF5CF3 List all species Experimental data
C-Fe 2 Fe(CO)5 List all species Experimental data
C-Ge 1 GeH3CH3   Experimental data
C-H 2 CH3SiFH2 List all species Experimental data
C-I 19 ICN List all species Experimental data
C-K 1 KCN   Experimental data
Cl-As 2 AsCl3 List all species Experimental data
Cl-Br 3 BrCl+ List all species Experimental data
Cl-Ca 2 CaCl2 List all species Experimental data
Cl-Cl 5 Cl3- List all species Experimental data
Cl-Cu 1 CuCl   Experimental data
Cl-Ga 3 GaCl3 List all species Experimental data
Cl-Ge 5 GeH3Cl List all species Experimental data
Cl-I 1 ICl   Experimental data
Cl-K 1 KCl   Experimental data
Cl-Sb 3 SbCl5 List all species Experimental data
Cl-Se 3 SeOCl2 List all species Experimental data
Cl-Ti 1 TiCl   Experimental data
Cl-Zn 2 ZnCl2 List all species Experimental data
C-Mg 1 CH3MgBr   Experimental data
C-N 159 NHCHNH2 List all species Experimental data
C-Na 1 NaCN   Experimental data
C-O 214 NH3COOH+ List all species Experimental data
C-P 5 P(CH3)3 List all species Experimental data
C-S 77 SF5CF3 List all species Experimental data
C-Se 4 CSe List all species Experimental data
C-Si 9 SiH3CCl3 List all species Experimental data
Cu-Cu 1 Cu2   Experimental data
C-Zn 4 ZnCN List all species Experimental data
D-C 5 CHD3 List all species Experimental data
D-Cl 1 DCl   Experimental data
D-D 1 D2   Experimental data
D-F 1 DF   Experimental data
D-N 2 ND3 List all species Experimental data
D-O 4 HDO List all species Experimental data
D-S 2 DS List all species Experimental data
D-Si 1 SiH2D2   Experimental data
F=Al 2 AlF+ List all species Experimental data
F-Al 4 AlFCl2 List all species Experimental data
F-As 4 AsF5 List all species Experimental data
F-Br 5 BrF5 List all species Experimental data
F-Ca 2 CaF2 List all species Experimental data
F-Cl 11 FClO List all species Experimental data
F-Cu 2 CuF2 List all species Experimental data
F-F 5 F3- List all species Experimental data
F-Ga 3 GaF3 List all species Experimental data
F-Ge 4 GeF4 List all species Experimental data
F-I 4 IF7 List all species Experimental data
F-K 1 KF   Experimental data
F-Kr 1 KrF2   Experimental data
F-Mg 4 MgF2 List all species Experimental data
F-Na 3 NaF+ List all species Experimental data
F-P 9 PF6- List all species Experimental data
F-S 21 SOF4 List all species Experimental data
F-Sb 2 SbF3 List all species Experimental data
F-Sc 2 ScF3 List all species Experimental data
F-Se 4 SeF6 List all species Experimental data
F-Si 13 SiHF3 List all species Experimental data
F-Ti 1 TiF4   Experimental data
F-Xe 2 XeF4 List all species Experimental data
F-Zn 4 ZnF2 List all species Experimental data
Ga#As 1 GaAs   Experimental data
Ga=P 1 GaP   Experimental data
Ga-Br 1 GaBr   Experimental data
Ga-Ga 2 Ga2H6 List all species Experimental data
Ge=Se 1 GeSe   Experimental data
Ge-Br 1 GeBr4   Experimental data
Ge-F 1 GeH3F   Experimental data
Ge-Ge 1 Ge2   Experimental data
Ge-H 1 GeH3F   Experimental data
H..F 1 H2F2   Experimental data
H..N 5 NH4Cl List all species Experimental data
H..O 10 HCOOHH2O List all species Experimental data
H.O 1 H5O2+   Experimental data
H-Al 11 AlH4- List all species Experimental data
H-Ar 2 H2Ar List all species Experimental data
H-As 8 AsH4+ List all species Experimental data
H-B 31 LiBH4 List all species Experimental data
H-Be 5 BeH2+ List all species Experimental data
H-Br 4 HBr+ List all species Experimental data
H-C 948 ZnCH3 List all species Experimental data
H-Ca 3 CaH2 List all species Experimental data
H-Cl 8 NH4Cl List all species Experimental data
H-Cr 2 CrH+ List all species Experimental data
H-Cu 1 CuH   Experimental data
H-D 1 HD   Experimental data
He-He 1 He2+   Experimental data
He-Li 1 HeLi+   Experimental data
H-F 9 HF+ List all species Experimental data
H-Ga 4 GaH3 List all species Experimental data
H-Ge 9 GeH4 List all species Experimental data
H-H 6 H3+ List all species Experimental data
H-He 2 HeH+ List all species Experimental data
H-I 3 HI+ List all species Experimental data
H-K 2 KH+ List all species Experimental data
H-Kr 1 KrH+   Experimental data
H-Li 4 LiH+ List all species Experimental data
H-Mg 4 MgH2 List all species Experimental data
HN 1 NH2OH+   Experimental data
H-N 195 SiH3NH2 List all species Experimental data
H-Na 3 NaH+ List all species Experimental data
H-Ne 2 NeH+ List all species Experimental data
HO 1 NH2OH+   Experimental data
H-O 179 SOH+ List all species Experimental data
H-P 21 PH4+ List all species Experimental data
H-S 43 NHCHSH List all species Experimental data
H-Sb 1 SbH   Experimental data
H-Sc 3 ScH3 List all species Experimental data
HSe 1 HSe   Experimental data
H-Se 7 HSe+ List all species Experimental data
H-Si 35 SiHF3 List all species Experimental data
H-Sn 1 SnH4   Experimental data
H-Te 2 TeH List all species Experimental data
H-Ti 1 TiH   Experimental data
H-Xe 1 XeH+   Experimental data
H-Zn 3 ZnH2 List all species Experimental data
I-I 3 I3- List all species Experimental data
I-O 1 IO   Experimental data
K-Br 1 KBr   Experimental data
K-I 1 KI   Experimental data
K-K 1 K2   Experimental data
Li_F 1 LiF+   Experimental data
Li=O 1 LiO-   Experimental data
Li-Al 1 LiAl   Experimental data
Li-B 2 LiBH4 List all species Experimental data
Li-Be 1 LiBe   Experimental data
Li-Br 3 LiBr+ List all species Experimental data
Li-C 3 LiCN List all species Experimental data
Li-Cl 3 LiCl+ List all species Experimental data
LI-F 3 LiF- List all species Experimental data
Li-I 1 LiI   Experimental data
Li-K 1 LiK   Experimental data
Li-Li 5 Li3+ List all species Experimental data
Li-Mg 1 LiMg   Experimental data
Li-N 4 LiNH2 List all species Experimental data
Li-Na 3 NaLi+ List all species Experimental data
Li-Ne 1 LiNe+   Experimental data
Li-O 8 LiOH List all species Experimental data
Li-P 1 LiP   Experimental data
Li-S 3 LiS+ List all species Experimental data
Li-Se 1 LiSe   Experimental data
Mg=S 2 MgS+ List all species Experimental data
Mg-Br 1 CH3MgBr   Experimental data
Mg-Cl 4 MgCl2 List all species Experimental data
Mg-Mg 3 Mg2+ List all species Experimental data
MgN 1 MgN   Experimental data
Mg-S 1 MgS   Experimental data
N#Al 1 AlN   Experimental data
N#As 1 AsN   Experimental data
N#N 6 NNOH+ List all species Experimental data
N#O 1 NO+   Experimental data
N#P 3 PN+ List all species Experimental data
N#S 1 NS+   Experimental data
N#Sb 1 SbN   Experimental data
N#Si 1 SiN-   Experimental data
N:N 3 C4H4N2 List all species Experimental data
N:P 1 N3P3   Experimental data
N=Al 2 AlN+ List all species Experimental data
N=Cl 3 NCl+ List all species Experimental data
N=F 2 NF+ List all species Experimental data
N=Ga 1 GaN   Experimental data
N=N 35 NNS List all species Experimental data
N=O 52 SNO List all species Experimental data
N=S 6 NS- List all species Experimental data
N=Se 1 NSe   Experimental data
N=Si 1 SiN+   Experimental data
N=Ti 1 TiN   Experimental data
Na-Al 1 NaAl   Experimental data
Na-Br 3 NaBr+ List all species Experimental data
Na-Cl 4 NaCl+ List all species Experimental data
Na-F 1 Na2F2   Experimental data
Na-I 1 NaI   Experimental data
Na-K 2 NaK+ List all species Experimental data
Na-Mg 1 NaMg   Experimental data
Na-Na 3 Na2+ List all species Experimental data
Na-S 2 NaS List all species Experimental data
N-Br 3 NBr3 List all species Experimental data
N-C 1 C2H6N+   Experimental data
N-Cl 5 NHCl2 List all species Experimental data
Ne-Ne 2 Ne2+ List all species Experimental data
N-F 16 NHF2 List all species Experimental data
NH 1 HNC+   Experimental data
N-H 2 NH2BHNH2 List all species Experimental data
N-I 2 NI3 List all species Experimental data
N-K 1 KCN   Experimental data
N-N 22 ONNO List all species Experimental data
N-Na 1 NaCN   Experimental data
NO 1 NH2OH+   Experimental data
N-O 39 ONONO List all species Experimental data
N-S 6 SNO List all species Experimental data
N-Si 3 SiN List all species Experimental data
O#P 1 PO+   Experimental data
O=Al 1 AlO-   Experimental data
O=As 1 AsO   Experimental data
O=Br 2 BrO3- List all species Experimental data
O=Cl 9 HOClO List all species Experimental data
O=Cu 1 CuO   Experimental data
O=F 1 FO+   Experimental data
O=Ga 1 GaO   Experimental data
O=Ge 3 GeO2 List all species Experimental data
O=Mg 2 MgO+ List all species Experimental data
O=O 8 O3H+ List all species Experimental data
O=P 12 PPO List all species Experimental data
O=S 32 SSO List all species Experimental data
O=Sc 1 ScO   Experimental data
O=Se 6 SeOCl2 List all species Experimental data
O=Si 3 SiO2 List all species Experimental data
O=Te 2 TeO2 List all species Experimental data
O=Ti 1 TiO   Experimental data
O=V 1 VO   Experimental data
O-Al 3 H3AlO3 List all species Experimental data
O-As 1 AsO2   Experimental data
O-Br 10 OBrO List all species Experimental data
O-C 1 H2NCOHNH2+   Experimental data
O-Ca 3 CaOH List all species Experimental data
O-Cl 25 OClO+ List all species Experimental data
O-F 12 HSO3F List all species Experimental data
O-I 1 HOI   Experimental data
O-K 4 KOH List all species Experimental data
O-Mg 5 MgSO4 List all species Experimental data
O-Na 9 NaOH List all species Experimental data
O-O 35 O3H+ List all species Experimental data
O-P 4 PO4--- List all species Experimental data
O-S 11 SOH List all species Experimental data
O-Se 3 SeO2 List all species Experimental data
O-Si 2 SiO List all species Experimental data
O-Ti 1 TiO2   Experimental data
O-Zn 1 ZnO   Experimental data
P#As 1 AsP   Experimental data
P#P 3 P2+ List all species Experimental data
P#S 1 PS+   Experimental data
P=P 1 PPO   Experimental data
P=S 2 PS- List all species Experimental data
P=Se 1 PSe   Experimental data
P-Br 2 PBr3 List all species Experimental data
P-Cl 7 PCl5 List all species Experimental data
P-F 2 PF+ List all species Experimental data
P-I 1 PI3   Experimental data
P-P 2 P4 List all species Experimental data
S#N 1 FSN   Experimental data
S=As 1 AsS   Experimental data
S=Br 1 SBr+   Experimental data
S=Ca 1 CaS   Experimental data
S=Ga 1 GaS   Experimental data
S=Ge 2 GeS2 List all species Experimental data
S=O 4 SO3-- List all species Experimental data
S=S 6 SSO List all species Experimental data
S=Se 3 SeS+ List all species Experimental data
Sb-H 1 SbH3   Experimental data
S-Br 2 SBr2 List all species Experimental data
S-Cl 13 SSCl2 List all species Experimental data
Se=Se 3 Se2+ List all species Experimental data
Se-Br 2 SeBr2 List all species Experimental data
Se-Se 1 H2Se2   Experimental data
Si#Ge 1 SiGe   Experimental data
Si#P 1 SiP-   Experimental data
Si#Se 1 SiSe   Experimental data
Si#Si 1 Si2   Experimental data
Si=P 2 SiP+ List all species Experimental data
Si=S 4 SiS2 List all species Experimental data
Si=Se 1 SiSe+   Experimental data
Si=Si 4 Si2H4 List all species Experimental data
Si-Br 5 SiH3Br List all species Experimental data
Si-Cl 13 SiHCl3 List all species Experimental data
Si-F 1 SiH2F2   Experimental data
Si-H 1 CH3SiFH2   Experimental data
Si-I 2 SiI4 List all species Experimental data
Si-Si 2 Si3H8 List all species Experimental data
S-N 1 NSO   Experimental data
S-S 16 S8 List all species Experimental data
S-Zn 1 ZnS   Experimental data
Te=O 1 TeO3   Experimental data
Te=Te 1 Te2   Experimental data
Ti-Cl 1 TiCl4   Experimental data
Zn-N 1 ZnNC   Experimental data