Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.201 |
3.116 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.413 |
2.326 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.905 |
0.750 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.839 |
0.744 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.756 |
0.658 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.266 |
0.508 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.655 |
0.500 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.655 |
0.500 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.699 |
0.492 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
ONNO |
NO dimer |
rNN |
2.236 |
1.907 |
-0.330 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.412 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.839 |
0.311 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.122 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.581 |
0.263 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.151 |
0.253 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.283 |
0.243 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.314 |
0.238 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.980 |
-0.235 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.457 |
-0.211 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.531 |
0.211 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.796 |
0.202 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.502 |
0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.250 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.250 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.250 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.250 |
-0.200 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.116 |
0.199 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.787 |
0.191 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.787 |
0.191 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.490 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.250 |
0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.250 |
0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.250 |
0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.250 |
0.140 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.747 |
0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.213 |
0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.213 |
0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.102 |
KH |
Potassium hydride |
rKH |
2.243 |
2.344 |
0.101 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.704 |
0.101 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.309 |
0.097 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.736 |
0.093 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.787 |
0.091 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.787 |
0.091 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.127 |
-0.088 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.788 |
0.084 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.793 |
0.080 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.385 |
-0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.410 |
-0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.539 |
0.069 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.358 |
-0.067 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.097 |
0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.309 |
0.066 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.064 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.064 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.728 |
0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.665 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.127 |
-0.054 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.112 |
0.054 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.041 |
0.053 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.262 |
0.053 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.592 |
0.053 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.944 |
0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.766 |
0.052 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.304 |
0.051 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.089 |
0.051 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.532 |
0.051 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.532 |
0.051 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.648 |
0.051 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.648 |
0.051 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.936 |
0.051 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.045 |
0.051 |
131 molecules.