National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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-Cl 7 AlFCl2 List all species Experimental data
Al-S 1 AlS   Experimental data
Ar-Ar 1 Ar2   Experimental data
As-As 2 As4 List all species Experimental data
B#N 1 BN   Experimental data
B#O 1 BO-   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 2 BN+ List all species Experimental data
B=O 4 HBO List all species Experimental data
B=S 3 HBS List all species Experimental data
B-Al 1 BAl   Experimental data
B-B 9 HBHHBH List all species Experimental data
B-Br 2 BBr3 List all species Experimental data
B-C 4 CH3BO List all species Experimental data
B-Cl 6 BHCl2 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-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 2 BeOH List all species Experimental data
Be-S 1 BeS   Experimental data
B-F 7 BHF2 List all species Experimental data
B-N 2 HNB List all species Experimental data
B-O 5 H3BO3 List all species Experimental data
Br-Br 3 Br2+ List all species Experimental data
Br-I 1 IBr   Experimental data
B-S 1 BS   Experimental data
C#C 40 HCCOH List all species Experimental data
C#N 57 ZnCN List all species Experimental data
C#O 4 Fe(CO)5 List all species Experimental data
C#P 4 HCP List all species Experimental data
C#S 1 HCS+   Experimental data
C:C 55 Fe(C5H5)2 List all species Experimental data
C:N 13 C6H7N List all species Experimental data
C=Al 1 AlC   Experimental data
C=C 231 HOCHCCHOH List all species Experimental data
C=F 2 CF+ List all species Experimental data
C=Ge 1 GeC   Experimental data
C=N 53 NHCHNH2 List all species Experimental data
C=O 161 OCSe List all species Experimental data
C=P 1 CH2PH   Experimental data
C=S 20 OCS+ List all species Experimental data
C=Se 4 OCSe List all species Experimental data
C=Si 4 SiC+ 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 25 COHBr List all species Experimental data
C-C 528 NH2COOC2H5 List all species Experimental data
C-Cl 102 SiH3CCl3 List all species Experimental data
C-Cu 2 CuCN List all species Experimental data
C-F 84 SF5CF3 List all species Experimental data
C-Fe 2 Fe(CO)5 List all species Experimental data
C-Ge 1 GeH3CH3   Experimental data
C-I 2 CH3I List all species Experimental data
Cl-As 1 AsCl3   Experimental data
Cl-Br 3 BrCl+ List all species Experimental data
Cl-Ca 2 CaCl2 List all species Experimental data
Cl-Cl 4 Cl3- List all species Experimental data
Cl-Cu 1 CuCl   Experimental data
Cl-Ga 2 GaCl3 List all species Experimental data
Cl-Ge 3 GeCl4 List all species Experimental data
Cl-I 1 ICl   Experimental data
Cl-K 1 KCl   Experimental data
Cl-Se 1 SeOCl2   Experimental data
Cl-Ti 1 TiCl   Experimental data
Cl-Zn 2 ZnCl2 List all species Experimental data
C-N 126 NHCHNH2 List all species Experimental data
C-Na 1 NaCN   Experimental data
C-O 189 NH3COOH+ List all species Experimental data
C-P 2 CH3PH3+ List all species Experimental data
C-S 61 SF5CF3 List all species Experimental data
C-Se 2 CSe List all species Experimental data
C-Si 6 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
F=Al 2 AlF+ List all species Experimental data
F-Al 4 AlFCl2 List all species Experimental data
F-As 3 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 6 ClFO3 List all species Experimental data
F-Cu 2 CuF2 List all species Experimental data
F-F 4 F3- List all species Experimental data
F-Ga 2 GaF3 List all species Experimental data
F-Ge 3 GeF4 List all species Experimental data
F-I 1 IF   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 5 PF6- List all species Experimental data
F-S 16 SO2F2 List all species Experimental data
F-Sc 2 ScF3 List all species Experimental data
F-Se 2 SeF6 List all species Experimental data
F-Si 9 SiH3F List all species Experimental data
F-Ti 1 TiF4   Experimental data
F-Zn 4 ZnF2 List all species Experimental data
Ga#As 1 GaAs   Experimental data
Ga-Ga 2 Ga2H6 List all species Experimental data
Ge-Ge 1 Ge2   Experimental data
H.F 1 H2F2   Experimental data
H.N 3 NH3NH3 List all species Experimental data
H.O 9 HCOOHH2O List all species Experimental data
H-Al 11 AlH4- List all species Experimental data
H-Ar 1 ArH+   Experimental data
H-As 6 AsH3+ List all species Experimental data
H-B 24 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 768 ZnCH3 List all species Experimental data
H-Ca 3 CaH2 List all species Experimental data
H-Cl 4 HCl+ List all species Experimental data
H-Cu 1 CuH   Experimental data
H-D 1 HD   Experimental data
He-He 1 He2+   Experimental data
H-F 7 HF+ List all species Experimental data
H-Ga 4 GaH3 List all species Experimental data
H-Ge 8 GeH4 List all species Experimental data
H-H 4 H3+ List all species Experimental data
H-He 2 HeH+ List all species Experimental data
H-I 1 HI   Experimental data
H-K 2 KH+ List all species Experimental data
H-Li 4 LiH+ List all species Experimental data
H-Mg 4 MgH2 List all species Experimental data
H-N 134 NNH+ List all species Experimental data
H-Na 3 NaH+ List all species Experimental data
H-Ne 2 NeH+ List all species Experimental data
H-O 142 OH+ List all species Experimental data
H-P 17 PH4+ List all species Experimental data
H-S 27 SH+ List all species Experimental data
H-Sc 3 ScH3 List all species Experimental data
HSe 1 HSe   Experimental data
H-Se 6 HSe+ List all species Experimental data
H-Si 21 SiHCl3 List all species Experimental data
H-Ti 1 TiH   Experimental data
H-Zn 2 ZnH2 List all species Experimental data
I-I 2 I2+ List all species Experimental data
K-Br 1 KBr   Experimental data
K-K 1 K2   Experimental data
Li_F 1 LiF+   Experimental data
Li=O 1 LiO-   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 2 LiF- List all species 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 3 LiN+ List all species Experimental data
Li-Na 3 NaLi+ List all species Experimental data
Li-O 5 LiOH List all species Experimental data
Li-S 3 LiS+ List all species Experimental data
Mg=S 2 MgS+ List all species Experimental data
Mg-Cl 4 MgCl2 List all species Experimental data
Mg-Mg 3 Mg2+ List all species Experimental data
Mg-S 1 MgS   Experimental data
N#Al 1 AlN   Experimental data
N#As 1 AsN   Experimental data
N#N 2 NNH+ 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#Si 1 SiN-   Experimental data
N:N 2 C4H4N2 List all species 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 29 NNS List all species Experimental data
N=O 43 ONONO List all species Experimental data
N=S 5 NS- List all species Experimental data
N=Si 1 SiN+   Experimental data
N=Ti 1 TiN   Experimental data
Na-Br 3 NaBr+ List all species Experimental data
Na-Cl 4 NaCl+ List all species Experimental data
Na-K 1 NaK   Experimental data
Na-Mg 1 NaMg   Experimental data
Na-Na 3 Na2+ List all species Experimental data
Na-S 1 NaS   Experimental data
N-Br 3 NBr3 List all species Experimental data
N-Cl 3 NH2Cl List all species Experimental data
Ne-Ne 2 Ne2+ List all species Experimental data
N-F 11 NH2F List all species Experimental data
N-N 16 ONNO List all species Experimental data
N-Na 1 NaCN   Experimental data
N-O 32 ONONO List all species Experimental data
N-Si 1 SiN   Experimental data
O#P 1 PO+   Experimental data
O=Al 1 AlO-   Experimental data
O=As 1 AsO   Experimental data
O=Cl 6 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 2 GeO2 List all species Experimental data
O=Mg 2 MgO+ List all species Experimental data
O=O 6 O3+ List all species Experimental data
O=P 11 PPO List all species Experimental data
O=S 25 SSO List all species Experimental data
O=Sc 1 ScO   Experimental data
O=Se 5 SeOCl2 List all species Experimental data
O=Si 3 SiO2 List all species Experimental data
O=Ti 1 TiO   Experimental data
O=V 1 VO   Experimental data
O-Al 2 AlO+ List all species Experimental data
O-As 1 AsO2   Experimental data
O-Br 9 OBrO List all species Experimental data
O-C 1 H2NCOHNH2+   Experimental data
O-Ca 3 CaOH List all species Experimental data
O-Cl 22 OClO+ List all species Experimental data
O-F 9 HSO3F List all species Experimental data
O-K 2 KO+ List all species Experimental data
O-Mg 4 MgOH List all species Experimental data
O-Na 7 NaOH List all species Experimental data
O-O 26 HOONO2 List all species Experimental data
O-P 4 PO4--- List all species Experimental data
O-S 7 SO4-- List all species Experimental data
O-Se 3 SeO2 List all species Experimental data
O-Si 1 SiO   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-Br 1 PBr3   Experimental data
P-Cl 6 PCl5 List all species Experimental data
P-F 2 PF+ List all species Experimental data
P-P 2 P4 List all species Experimental data
S=Ge 2 GeS2 List all species Experimental data
S=O 1 SO2+   Experimental data
S=S 5 SSO List all species Experimental data
S=Se 3 SeS+ List all species Experimental data
S-Cl 9 SOCl2 List all species Experimental data
Se=Se 3 Se2+ List all species Experimental data
Si#P 1 SiP-   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=Si 2 Si2+ List all species Experimental data
Si-Cl 11 SiHCl3 List all species Experimental data
Si-Si 1 Si2H6   Experimental data
S-S 12 S8 List all species Experimental data
S-Zn 1 ZnS   Experimental data
Ti-Cl 1 TiCl4   Experimental data