Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.216 |
3.131 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.902 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.837 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.084 |
0.740 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.084 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.821 |
0.734 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.691 |
0.536 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.690 |
0.535 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.690 |
0.483 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.150 |
0.392 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
ONNO |
NO dimer |
rNN |
2.236 |
1.910 |
-0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.084 |
-0.316 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.084 |
-0.316 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.084 |
-0.316 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.837 |
0.309 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.145 |
0.247 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.566 |
0.246 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.280 |
0.240 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.311 |
0.235 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.233 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.048 |
0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.458 |
-0.210 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.103 |
0.186 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.499 |
0.181 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.488 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.084 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.084 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.084 |
-0.176 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.761 |
0.164 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.761 |
0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.085 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.084 |
-0.136 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.084 |
-0.136 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.084 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.222 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.222 |
0.124 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.416 |
0.115 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.700 |
0.106 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.102 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.559 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.124 |
-0.092 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.318 |
0.075 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.779 |
0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.410 |
-0.074 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.675 |
0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.513 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.064 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.251 |
-0.064 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.367 |
-0.059 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.773 |
0.059 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.528 |
0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.726 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.311 |
0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.591 |
0.052 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.081 |
0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
114 molecules.