return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Experimental descriptions of available bonds, angles and dihedrals.

This tables lists the coordinate description and how many of that type are in the CCCBDB for experimental coordinates. Click on the description for a comparison of Theory with experiment.
descriptionCount descriptionCount descriptionCount descriptionCount
rAlAl 1 rAlCl 4 rAlF 2 rAlH 3
rAlO 1 rAlP 9 rAlS 1 rArAr 1
rAsAs 2 rBB 4 rBBr 2 rBC 1
rBCl 4 rBeBe 1 rBeCl 2 rBeF 2
rBeH 1 rBeO 1 rBeS 1 rBF 4
rBH 10 rBN 3 rBO 3 rBrBr 1
rBrI 1 rBrO 1 rBS 2 rCAl 1
rCBr 12 rCC 412 rCCl 50 rCF 44
rCFe 1 rCGe 1 rCH 394 rCI 2
rClAs 1 rClBr 1 rClCa 1 rClCl 4
rClGa 2 rClGe 2 rClI 1 rClO 5
rClTi 1 rCN 83 rCO 128 rCOO 1
rCP 4 rCS 27 rCSe 5 rCSi 2
rCuCl 1 rCuCu 1 rCuF 1 rCuO 1
rDCl 1 rDD 1 rDF 1 rDH 1
rDO 1 rDS 1 rFAs 1 rFBr 5
rFCa 1 rFCl 8 rFF 5 rFGa 2
rFGe 4 rFI 1 rFMg 1 rFO 5
rFP 7 rFS 5 rFSc 1 rFSi 4
rGaAs 1 rHAl 2 rHAr 1 rHAs 2
rHB 3 rHBe 1 rHBr 4 rHC 30
rHCa 1 rHCl 4 rHCu 1 rHeHe 1
rHF 4 rHGa 1 rHGe 2 rHH 1
rHI 1 rHK 1 rHMg 2 rHN 9
rHO 12 rHP 8 rHS 2 rHSc 1
rHSe 3 rHSi 5 rHTi 1 rHZn 2
rII 1 rKBr 1 rKCl 1 rKF 1
rKK 1 rLiBr 1 rLiCl 4 rLiF 1
rLiH 1 rLiK 1 rLiLi 1 rLiNa 1
rLiO 3 rLiS 1 rMgCl 2 rMgF 1
rMgH 2 rMgMg 1 rMgO 2 rMgS 1
rNaBr 1 rNaCl 2 rNaF 1 rNaH 1
rNaK 1 rNAl 1 rNaNa 1 rNaO 1
rNAs 2 rNBr 1 rNCl 3 rNeNe 4
rNF 7 rNH 32 rNN 15 rNO 49
rN-O 1 rNS 4 rNSe 1 rO=Ti 1
rOBr 1 rOCa 1 rOCl 6 rOF 1
rOGa 1 rOH 30 rON 1 rOO 20
rOP 2 rOS 8 rOSc 1 rPBr 1
rPCl 5 rPF 1 rPGa 16 rPH 9
rPN 1 rPO 6 rPP 6 rPS 1
rSCl 7 rSD 1 rSeO 2 rSeSe 1
rSF 5 rSH 12 rSiBr 2 rSiC 3
rSiCl 7 rSiF 4 rSiH 12 rSiN 1
rSiO 1 rSiP 1 rSiS 1 rSiSi 2
rSO 13 rSS 10 rSSe 1 rSZn 1
rTiCl 1 rVO 1 rZnC 1

Angles

descriptionCount descriptionCount descriptionCount descriptionCount
aBBCl 1 aBBF 1 aBHB 1 aBNB 1
aBrCBr 3 aBrPBr 1 aCCBr 1 aCCC 217
aCCCl 39 aCCF 22 aCCH 8 aCCN 27
aCCO 67 aCCS 16 aClAlCl 2 aClAsCl 1
aClBCl 2 aClCBr 2 aClCCl 15 aClGeCl 1
aClNaCl 1 aClOCl 1 aClPCl 2 aClSCl 3
aClSiCl 5 aCNC 18 aCNN 6 aCNO 6
aCOC 20 aCOCl 1 aCOF 1 aCON 7
aCOO 2 aCSC 12 aCSiC 1 aCSiCl 1
aCSiH 1 aCSO 2 aCSS 1 aDSD 1
aFBF 3 aFBrF 3 aFCBr 3 aFCCl 6
aFCF 22 aFCI 1 aFClF 5 aFClO 1
aFCO 2 aFNF 3 aFNO 1 aFOF 1
aFPF 2 aFSCl 1 aFSF 11 aFSiF 3
aHAlH 1 aHAsH 1 aHBCl 1 aHBeH 1
aHBF 1 aHBH 4 aHBN 2 aHBS 1
aHCBr 6 aHCC 253 aHCCl 9 aHCF 13
aHCGe 1 aHCH 193 aHCI 1 aHCN 30
aHCO 33 aHCP 4 aHCS 23 aHCSe 2
aHCSi 4 aHCZn 1 aHFF 2 aHGeC 1
aHGeH 2 aHNB 2 aHNC 17 aHNH 11
aHNN 5 aHNO 2 aHOBr 1 aHOC 17
aHOCl 2 aHOF 1 aHOH 2 aHOLi 1
aHOMg 1 aHON 4 aHOO 3 aHOS 1
aHPC 2 aHPH 3 aHPO 1 aHPP 2
aHSC 8 aHSeC 1 aHSeH 1 aHSH 1
aHSiBr 1 aHSiC 1 aHSiCl 3 aHSiF 1
aHSiH 9 aHSiSi 1 aHSS 1 aNBN 1
aNCN 6 aNCO 7 aNNF 1 aNNO 7
aNOF 1 aOBO 1 aOCCl 2 aOCF 1
aOCH 2 aOClF 2 aOClO 6 aOCO 13
aOCS 1 aOCSe 1 aOLiO 1 aONBr 1
aONCl 2 aONF 2 aONO 23 aOOCl 1
aOOF 1 aOOO 2 aOOX 2 aOPCl 1
aOPF 1 aOPO 1 aOSCl 2 aOSeO 1
aOSF 3 aOSO 7 aOSS 1 aPPP 1
aSCS 2 aSSCl 2 aSSS 1 aXCF 1
aXNF 1 aXNH 1 aXPCl 1 aXPF 1
aXPH 1 aXSiH 1