Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.447 |
2.360 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.777 |
2.019 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.231 |
0.928 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.979 |
0.824 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.278 |
0.802 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.145 |
0.801 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.145 |
0.801 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.145 |
0.801 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.145 |
0.801 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.873 |
0.778 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.873 |
0.778 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.868 |
0.773 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.838 |
0.751 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.688 |
0.533 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.687 |
0.532 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.736 |
0.529 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.100 |
-0.461 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.524 |
0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.009 |
-0.451 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.148 |
0.447 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.536 |
0.447 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.536 |
0.447 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.535 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.536 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.536 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.535 |
0.443 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.565 |
0.442 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.529 |
0.436 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.669 |
-0.431 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.726 |
0.406 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.505 |
0.375 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.502 |
0.372 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.430 |
0.355 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.466 |
0.355 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.873 |
0.345 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.873 |
0.345 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.868 |
0.340 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.429 |
0.330 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
2.034 |
0.329 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.137 |
-0.323 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.208 |
0.310 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.103 |
-0.297 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.103 |
-0.297 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.103 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.535 |
-0.285 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.536 |
-0.284 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.536 |
-0.284 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.314 |
0.274 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.334 |
0.257 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.161 |
0.244 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.830 |
0.233 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.830 |
0.233 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.988 |
-0.227 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.523 |
0.223 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.372 |
-0.218 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.299 |
0.202 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.299 |
0.202 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.469 |
-0.199 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
2.028 |
0.188 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.781 |
0.183 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.948 |
0.183 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.246 |
-0.180 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.538 |
0.179 |
ONNO |
NO dimer |
rNN |
2.236 |
2.058 |
-0.178 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.245 |
0.174 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.776 |
0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.805 |
0.164 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.082 |
-0.164 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.505 |
-0.163 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.216 |
0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.103 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.103 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.103 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.228 |
0.152 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.174 |
0.143 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.104 |
-0.136 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
2.000 |
0.136 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.182 |
0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.830 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.830 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.105 |
0.130 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.105 |
0.130 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.909 |
0.127 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.909 |
0.127 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.840 |
0.127 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.813 |
0.124 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.767 |
0.124 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.795 |
0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.103 |
-0.117 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.103 |
-0.117 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.103 |
-0.117 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.833 |
0.112 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.169 |
0.111 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.824 |
0.110 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.190 |
0.109 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.190 |
0.109 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.805 |
0.108 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.805 |
0.108 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.096 |
0.108 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.522 |
0.108 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.095 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.105 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.980 |
0.105 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.611 |
0.104 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.098 |
0.104 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.228 |
0.104 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.242 |
0.102 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.641 |
0.102 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.115 |
0.102 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.115 |
0.102 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.803 |
0.102 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.803 |
0.102 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.855 |
0.102 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.855 |
0.102 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.372 |
0.102 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.632 |
0.102 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.687 |
0.102 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.904 |
0.101 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.782 |
0.100 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.501 |
0.099 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.879 |
0.098 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.136 |
0.098 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.567 |
0.097 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.567 |
0.097 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.732 |
0.097 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.567 |
0.097 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.691 |
-0.096 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.987 |
0.096 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.987 |
0.096 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.231 |
0.095 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.231 |
0.095 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.893 |
0.095 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.492 |
0.094 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.223 |
0.094 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.958 |
-0.093 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.958 |
-0.093 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.872 |
0.093 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.623 |
0.093 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.623 |
0.093 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.145 |
0.092 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.145 |
0.092 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.145 |
0.092 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.145 |
0.092 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.066 |
0.091 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.066 |
0.091 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.145 |
0.091 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.145 |
0.091 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.066 |
0.091 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.231 |
0.091 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.787 |
0.091 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.665 |
0.091 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.145 |
0.091 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.145 |
0.091 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.621 |
0.091 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.495 |
0.091 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.621 |
0.091 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.110 |
0.090 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.310 |
0.089 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.146 |
0.089 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.146 |
0.089 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.717 |
0.089 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.717 |
0.089 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.496 |
0.089 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.131 |
0.088 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.744 |
0.088 |
S8 |
Octasulfur |
rSS |
2.059 |
2.147 |
0.088 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.077 |
0.088 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.128 |
-0.087 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.861 |
0.087 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.002 |
0.087 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.368 |
0.087 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.163 |
0.087 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.632 |
0.087 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.632 |
0.087 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.299 |
0.087 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.299 |
0.087 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.992 |
0.087 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.730 |
0.084 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.730 |
0.084 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.122 |
0.084 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.679 |
0.083 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.292 |
0.083 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.873 |
0.083 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.482 |
0.082 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.780 |
0.082 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.892 |
0.082 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.731 |
0.081 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.778 |
0.081 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.246 |
0.080 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.282 |
0.080 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.547 |
0.080 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.839 |
0.080 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.839 |
0.080 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.893 |
0.080 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.432 |
0.079 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.877 |
0.079 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.845 |
0.078 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.845 |
0.078 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.242 |
0.078 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.280 |
0.078 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.849 |
0.078 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.912 |
0.078 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.912 |
0.078 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.235 |
0.078 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.875 |
0.077 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.525 |
0.077 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.665 |
0.077 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.665 |
0.077 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.638 |
0.077 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.638 |
0.077 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.824 |
0.077 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.241 |
0.077 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.961 |
0.077 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.960 |
0.076 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.812 |
0.076 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.652 |
0.076 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.882 |
0.075 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.874 |
0.075 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.835 |
0.075 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.075 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.075 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.294 |
0.074 |
GeBr4 |
Germanium tetrabromide |
rGeBr |
2.272 |
2.346 |
0.074 |
AsF3 |
Arsenic trifluoride |
rAsF |
1.706 |
1.780 |
0.074 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.586 |
0.074 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.586 |
0.074 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.679 |
0.073 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.517 |
-0.072 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.514 |
0.072 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.090 |
0.072 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.143 |
-0.072 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.790 |
0.072 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.478 |
0.072 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.139 |
0.072 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.790 |
0.072 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.478 |
0.072 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.739 |
0.071 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.237 |
0.071 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.988 |
0.071 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.681 |
0.071 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.681 |
0.071 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.959 |
0.070 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.307 |
0.070 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.732 |
0.070 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.850 |
0.070 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.814 |
0.070 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.781 |
0.070 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.474 |
0.069 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.668 |
0.069 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.668 |
0.069 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
rCCl |
1.766 |
1.835 |
0.069 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.009 |
-0.069 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.363 |
0.068 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.957 |
0.068 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.957 |
0.068 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.234 |
0.068 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.234 |
0.068 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.482 |
0.068 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.234 |
0.068 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.812 |
0.068 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.812 |
0.068 |
CHFClBr |
fluorochlorobromomethane |
rCBr |
1.928 |
1.996 |
0.068 |
CH3I |
methyl iodide |
rCI |
2.136 |
2.204 |
0.068 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.773 |
0.068 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.773 |
0.068 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.829 |
0.067 |
C2H5Br |
Ethyl bromide |
rCBr |
1.950 |
2.017 |
0.067 |
CHFClBr |
fluorochlorobromomethane |
rCBr |
1.928 |
1.995 |
0.067 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.831 |
0.066 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.127 |
0.066 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.736 |
0.066 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.127 |
0.066 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.801 |
0.065 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.801 |
0.065 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.842 |
0.065 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.842 |
0.065 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.248 |
0.065 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.735 |
0.065 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.571 |
0.064 |
SeS |
Selenium monosulfide |
rSSe |
2.037 |
2.101 |
0.064 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
1.988 |
0.064 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
1.988 |
0.064 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.194 |
0.064 |
COBr2 |
Carbonic dibromide |
rCBr |
1.917 |
1.980 |
0.064 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
rCCl |
1.767 |
1.831 |
0.064 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.799 |
0.063 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.808 |
0.063 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.262 |
0.063 |
CH2I2 |
Diiodomethane |
rCI |
2.135 |
2.198 |
0.063 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.808 |
0.063 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.624 |
0.063 |
CH3CH2Cl |
Ethyl chloride |
rCCl |
1.789 |
1.852 |
0.063 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.498 |
0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.421 |
-0.063 |
NaOH |
sodium hydroxide |
rNaO |
1.950 |
2.012 |
0.062 |
GeF2 |
Germanium difluoride |
rGeCl |
1.732 |
1.794 |
0.062 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.248 |
0.062 |
CBrCl3 |
Methane, bromotrichloro- |
rCBr |
1.944 |
2.006 |
0.062 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCBr |
1.932 |
1.994 |
0.062 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.660 |
-0.061 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.660 |
-0.061 |
CCl2O |
Phosgene |
rCCl |
1.737 |
1.797 |
0.061 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.136 |
0.060 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.733 |
0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.530 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.530 |
-0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.270 |
0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.312 |
0.059 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.624 |
0.059 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCS |
1.816 |
1.875 |
0.059 |
HCO |
Formyl radical |
rCH |
1.080 |
1.139 |
0.059 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.858 |
0.059 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.492 |
0.059 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.858 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.638 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.593 |
0.059 |
CH2BrCl |
Methane, bromochloro- |
rCBr |
1.928 |
1.987 |
0.059 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.154 |
0.059 |
C6H5Cl |
chlorobenzene |
rCCl |
1.725 |
1.784 |
0.059 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.724 |
0.059 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.593 |
0.059 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.855 |
0.059 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.855 |
0.059 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.855 |
0.059 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.855 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.058 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.582 |
0.058 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.654 |
0.058 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.654 |
0.058 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.654 |
0.058 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
rCCl |
1.794 |
1.852 |
0.058 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.076 |
0.058 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.810 |
0.058 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.807 |
0.057 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.558 |
0.057 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.991 |
0.057 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.991 |
0.057 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.699 |
0.057 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.083 |
0.057 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.802 |
0.057 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.809 |
0.057 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.969 |
0.057 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.488 |
0.057 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.860 |
0.056 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.875 |
0.056 |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
rCCl |
1.793 |
1.849 |
0.056 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.191 |
0.056 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.760 |
0.056 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.832 |
0.056 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.801 |
0.056 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.186 |
0.056 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.705 |
0.055 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.705 |
0.055 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.420 |
0.055 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.420 |
0.055 |
CHBr3 |
bromoform |
rCBr |
1.924 |
1.979 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.472 |
0.055 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.472 |
0.055 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.647 |
0.055 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.689 |
0.054 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.844 |
0.054 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.844 |
0.054 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.694 |
0.054 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.694 |
0.054 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.694 |
0.054 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.485 |
0.054 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.485 |
0.054 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.850 |
0.054 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.850 |
0.054 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.850 |
0.054 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.850 |
0.054 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
rCCl |
1.710 |
1.764 |
0.054 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.526 |
-0.054 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.773 |
0.054 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.773 |
0.054 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.424 |
0.054 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.424 |
0.054 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.192 |
-0.054 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.644 |
0.054 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.644 |
0.054 |
C3H7SH |
1-Propanethiol |
rCS |
1.820 |
1.873 |
0.053 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.873 |
0.053 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.873 |
0.053 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.474 |
0.053 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.474 |
0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.749 |
0.053 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.437 |
0.053 |
CH3SeCH3 |
dimethylselenide |
rCSe |
1.943 |
1.996 |
0.053 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.943 |
0.053 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.593 |
0.053 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.509 |
0.053 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.509 |
0.052 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
1.783 |
0.052 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.484 |
0.052 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.484 |
0.052 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
1.977 |
0.052 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
1.977 |
0.052 |
CH2ClCHO |
chloroacetaldehyde |
rCCl |
1.782 |
1.834 |
0.052 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.072 |
0.052 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.763 |
0.052 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.807 |
0.052 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.085 |
0.052 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.085 |
0.052 |
C3H5ClO |
Oxirane, (chloromethyl)- |
rCCl |
1.798 |
1.849 |
0.051 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.706 |
0.051 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.949 |
0.051 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.644 |
0.051 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.793 |
0.051 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.949 |
0.051 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.101 |
0.051 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.705 |
0.051 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.101 |
0.051 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.577 |
0.051 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.577 |
0.051 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
1.992 |
0.050 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
1.992 |
0.050 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.265 |
-0.050 |
472 molecules.