Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.210 |
3.125 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.418 |
2.331 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.257 |
0.781 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.844 |
0.749 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.093 |
0.749 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.093 |
0.749 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.828 |
0.741 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.894 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.708 |
0.501 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.591 |
0.436 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
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 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.086 |
-0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.086 |
-0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.086 |
-0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.086 |
-0.364 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.420 |
0.345 |
ONNO |
NO dimer |
rNN |
2.236 |
1.912 |
-0.324 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.416 |
0.317 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.844 |
0.316 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.121 |
0.299 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.057 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.597 |
0.277 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.553 |
0.251 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.148 |
0.250 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.288 |
0.248 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.565 |
0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.243 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.973 |
-0.242 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.788 |
0.194 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.107 |
0.190 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.781 |
0.185 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.781 |
0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.494 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.086 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.086 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.086 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.086 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.086 |
-0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.086 |
-0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.086 |
-0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.086 |
-0.154 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.092 |
-0.148 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.843 |
0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.893 |
0.128 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.763 |
-0.128 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.741 |
0.125 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.305 |
-0.121 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.342 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.097 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.097 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.097 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.097 |
-0.116 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.101 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.701 |
0.098 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.120 |
-0.096 |
KH |
Potassium hydride |
rKH |
2.243 |
2.338 |
0.095 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.171 |
0.092 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.303 |
0.091 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.085 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.085 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.239 |
0.084 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.968 |
0.079 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.719 |
0.076 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.105 |
0.075 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.787 |
0.074 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.653 |
-0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.415 |
-0.069 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.737 |
0.069 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.536 |
0.066 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.780 |
0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.307 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.659 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.659 |
0.062 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.528 |
-0.062 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.600 |
0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.647 |
0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.258 |
-0.057 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.834 |
0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.599 |
0.054 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.306 |
0.053 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.835 |
0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.127 |
-0.053 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.040 |
0.052 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.110 |
0.051 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.697 |
0.051 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.045 |
0.051 |
135 molecules.