Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.253 |
3.168 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.473 |
2.386 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.704 |
-1.187 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.247 |
0.944 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.275 |
0.799 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.954 |
0.799 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.970 |
0.763 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.103 |
0.759 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.103 |
0.759 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.103 |
0.759 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.103 |
0.759 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.836 |
0.749 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.842 |
-0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.824 |
0.729 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.875 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.791 |
0.693 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.387 |
-0.692 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.773 |
-0.677 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.773 |
-0.677 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.773 |
-0.677 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.773 |
-0.677 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.880 |
-0.650 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.880 |
-0.650 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.881 |
-0.569 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.881 |
-0.569 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.881 |
-0.569 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.881 |
-0.569 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.277 |
0.519 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.589 |
0.496 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.585 |
0.492 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
1.921 |
-0.479 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
1.921 |
-0.479 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
1.921 |
-0.479 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.773 |
-0.477 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.773 |
-0.477 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.773 |
-0.477 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.773 |
-0.477 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.059 |
-0.471 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.059 |
-0.471 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.773 |
-0.467 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.773 |
-0.467 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.773 |
-0.467 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.773 |
-0.467 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.552 |
0.463 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.552 |
0.460 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.548 |
0.459 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.548 |
0.456 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.520 |
0.450 |
ONNO |
NO dimer |
rNN |
2.236 |
1.791 |
-0.445 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.086 |
0.445 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.467 |
-0.439 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.474 |
-0.415 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.474 |
-0.415 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.544 |
0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.102 |
-0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.543 |
0.413 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.793 |
0.389 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.543 |
0.388 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.790 |
0.376 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.047 |
0.374 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.881 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.881 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.881 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.881 |
-0.369 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.461 |
0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.881 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.881 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.881 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.881 |
-0.359 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.763 |
0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.860 |
-0.355 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.399 |
-0.344 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.433 |
-0.341 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.433 |
-0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
1.921 |
-0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
1.921 |
-0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
1.921 |
-0.339 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.773 |
-0.337 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.773 |
-0.337 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.773 |
-0.337 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.773 |
-0.337 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.128 |
-0.332 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.932 |
0.329 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.918 |
0.321 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.918 |
0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.790 |
0.320 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.789 |
0.319 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.254 |
0.319 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.035 |
-0.317 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.393 |
0.316 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.139 |
0.316 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.139 |
0.316 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.356 |
-0.307 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.356 |
-0.307 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.900 |
-0.302 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.901 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.921 |
-0.299 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.921 |
-0.299 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.921 |
-0.299 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.946 |
0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.824 |
0.296 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.264 |
0.289 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.638 |
0.279 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.875 |
0.279 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.875 |
0.279 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.376 |
0.278 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.376 |
0.278 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.302 |
0.272 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.548 |
-0.272 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.552 |
-0.268 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.234 |
-0.255 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.152 |
0.254 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.431 |
-0.237 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.761 |
0.231 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.197 |
0.230 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.881 |
-0.229 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.881 |
-0.229 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.881 |
-0.229 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.881 |
-0.229 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.993 |
-0.222 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.918 |
0.221 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.918 |
0.221 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.757 |
0.218 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.672 |
-0.215 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.514 |
0.214 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.253 |
0.213 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.128 |
0.211 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.628 |
0.211 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.082 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.013 |
-0.203 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.606 |
0.201 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.501 |
0.199 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.976 |
0.199 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.867 |
0.199 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.742 |
0.197 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.742 |
0.197 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.605 |
0.196 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.085 |
0.195 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.623 |
0.192 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.314 |
-0.188 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.902 |
0.188 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.077 |
0.185 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.077 |
0.185 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.898 |
0.185 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.918 |
0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.613 |
0.181 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.261 |
0.181 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.261 |
0.181 |
GeH |
germylidene |
rGeH |
1.588 |
1.407 |
-0.181 |
GeH |
germylidene |
rGeH |
1.588 |
1.407 |
-0.181 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.791 |
0.180 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.791 |
0.180 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.500 |
0.180 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.046 |
0.178 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.447 |
-0.178 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.447 |
-0.178 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.253 |
0.177 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.928 |
0.176 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.612 |
-0.175 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.066 |
-0.174 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.586 |
0.173 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.730 |
0.169 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.751 |
0.166 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.846 |
0.164 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.911 |
0.164 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.888 |
-0.164 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.620 |
0.164 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.376 |
0.163 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.376 |
0.163 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.549 |
-0.162 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.859 |
0.162 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.859 |
0.162 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.866 |
0.162 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.756 |
0.160 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.766 |
-0.160 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.770 |
0.160 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.756 |
0.160 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.889 |
-0.157 |
GeH2 |
germylene |
rGeH |
1.588 |
1.432 |
-0.156 |
GeH2 |
germylene |
rGeH |
1.588 |
1.432 |
-0.156 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.946 |
0.156 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.946 |
0.156 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.750 |
0.154 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.861 |
-0.151 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.727 |
0.151 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.030 |
-0.151 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.030 |
-0.151 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.120 |
-0.150 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.031 |
-0.149 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.892 |
0.148 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.584 |
0.147 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.464 |
0.147 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.214 |
-0.146 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.140 |
0.146 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.106 |
0.142 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.106 |
0.142 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.887 |
0.142 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.887 |
0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.606 |
-0.139 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.673 |
0.139 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.997 |
-0.138 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.608 |
-0.137 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.195 |
0.137 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.264 |
0.136 |
C2F6 |
hexafluoroethane |
rCC |
1.560 |
1.695 |
0.135 |
KH |
Potassium hydride |
rKH |
2.243 |
2.108 |
-0.134 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.619 |
0.134 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.933 |
0.134 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.807 |
0.133 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.589 |
-0.133 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.589 |
-0.133 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.579 |
0.131 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.508 |
1.638 |
0.130 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.508 |
1.638 |
0.130 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.266 |
0.130 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.572 |
-0.129 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.846 |
0.128 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.638 |
0.127 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.638 |
0.127 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.823 |
0.127 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.380 |
0.127 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.193 |
0.127 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.193 |
0.127 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.455 |
-0.126 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.024 |
-0.125 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.843 |
0.125 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.241 |
0.125 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.241 |
0.125 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.767 |
0.125 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.730 |
0.123 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.730 |
0.123 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.758 |
0.123 |
C3F8 |
perfluoropropane |
rCC |
1.546 |
1.668 |
0.122 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.565 |
0.122 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.790 |
0.122 |
GeH3CH3 |
methyl germane |
rGeH |
1.529 |
1.407 |
-0.122 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.109 |
0.121 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.544 |
0.120 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.544 |
0.120 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.873 |
0.119 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.873 |
0.119 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.445 |
-0.119 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.822 |
0.118 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.513 |
0.118 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.513 |
0.118 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.298 |
0.118 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.711 |
0.118 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.598 |
0.117 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.598 |
0.117 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.598 |
0.117 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.598 |
0.117 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.524 |
0.117 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.608 |
-0.117 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.609 |
-0.116 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.055 |
-0.115 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.055 |
-0.115 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.652 |
-0.113 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.878 |
0.113 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.594 |
0.112 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.594 |
0.112 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.427 |
0.112 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.427 |
0.112 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.593 |
0.112 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.593 |
0.112 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.874 |
0.112 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.540 |
-0.112 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.086 |
0.111 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.086 |
0.111 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.994 |
0.110 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.482 |
-0.108 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.482 |
-0.108 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.736 |
0.108 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.558 |
-0.107 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.082 |
0.107 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.082 |
0.107 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.997 |
-0.106 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.286 |
-0.106 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.849 |
0.105 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.035 |
-0.105 |
NH+ |
imidogen cation |
rNH |
1.070 |
1.174 |
0.104 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.760 |
0.104 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.586 |
0.104 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.691 |
0.103 |
BrNO |
Nitrosyl bromide |
rNO |
1.146 |
1.249 |
0.103 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.746 |
0.103 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.296 |
0.103 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.296 |
0.103 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.412 |
-0.102 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.115 |
0.102 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.115 |
0.102 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.678 |
0.101 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
1.013 |
0.101 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.240 |
0.101 |
CH2N2 |
diazirine |
rNN |
1.228 |
1.328 |
0.100 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.629 |
-0.100 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
1.241 |
0.099 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.547 |
0.099 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.874 |
0.099 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.859 |
0.099 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.505 |
0.099 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.796 |
0.098 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.598 |
0.098 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.598 |
0.098 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.598 |
0.098 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.598 |
0.098 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.297 |
0.098 |
BC |
boron monocarbide |
rBC |
1.491 |
1.394 |
-0.098 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.287 |
0.097 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.305 |
0.096 |
C2H3NO |
Nitrosoethylene |
rCN |
1.439 |
1.535 |
0.096 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.589 |
0.096 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.589 |
0.096 |
C5H6 |
Propellane |
rCC |
1.596 |
1.692 |
0.096 |
C2H4O4 |
Formic acid dimer |
rCO |
1.217 |
1.313 |
0.096 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.742 |
0.096 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.742 |
0.096 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.920 |
0.095 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.305 |
0.094 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.634 |
0.094 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.876 |
0.094 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.799 |
0.094 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.799 |
0.094 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.594 |
0.093 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.594 |
0.093 |
N2H4 |
Hydrazine |
rNN |
1.446 |
1.539 |
0.093 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.593 |
0.093 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.593 |
0.093 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
1.033 |
0.093 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
1.294 |
0.092 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.086 |
0.092 |
CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.857 |
0.092 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.585 |
0.092 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.585 |
0.092 |
ONNO |
NO dimer |
rNO |
1.161 |
1.253 |
0.092 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.067 |
0.091 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.314 |
0.091 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.479 |
0.090 |
TeO2 |
Tellurium Dioxide |
rOTe |
1.830 |
1.920 |
0.090 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.655 |
0.090 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.332 |
0.089 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.332 |
0.089 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.589 |
0.089 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.217 |
0.089 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.217 |
0.089 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
2.012 |
0.089 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
2.012 |
0.089 |
CO+ |
carbon monoxide cation |
rCO |
1.115 |
1.204 |
0.088 |
CO+ |
carbon monoxide cation |
rCO |
1.115 |
1.204 |
0.088 |
CO+ |
carbon monoxide cation |
rCO |
1.115 |
1.204 |
0.088 |
BClF2 |
Chlorodifluoroborane |
rBCl |
1.728 |
1.816 |
0.088 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.843 |
0.088 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.750 |
0.088 |
CHONH2 |
formamide |
rCN |
1.350 |
1.438 |
0.088 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.452 |
0.088 |
CF3COOH |
trifluoroacetic acid |
rCC |
1.546 |
1.634 |
0.088 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.589 |
0.088 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.589 |
0.088 |
NH2CONH2 |
Urea |
rCN |
1.378 |
1.466 |
0.088 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.116 |
0.087 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.116 |
0.087 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.037 |
0.087 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.037 |
0.087 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.311 |
0.087 |
CH3NO2 |
Methane, nitro- |
rCN |
1.489 |
1.576 |
0.087 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.116 |
0.087 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.301 |
0.086 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.777 |
0.086 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.777 |
0.086 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.777 |
0.086 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.777 |
0.086 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.270 |
0.086 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.270 |
0.085 |
NH2CONH2 |
Urea |
rCN |
1.378 |
1.463 |
0.085 |
HOCH2COOH |
Hydroxyacetic acid |
rOH |
0.956 |
1.041 |
0.085 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.377 |
0.085 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.377 |
0.085 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.524 |
0.084 |
N3 |
azide radical |
rNN |
1.181 |
1.265 |
0.084 |
N3 |
azide radical |
rNN |
1.181 |
1.265 |
0.084 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.585 |
0.084 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.585 |
0.084 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.034 |
0.084 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.299 |
0.084 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.871 |
0.083 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.580 |
0.083 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.662 |
0.083 |
HOF |
Hypofluorous acid |
rOH |
0.960 |
1.043 |
0.083 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.722 |
0.083 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.215 |
0.082 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.215 |
0.082 |
NO |
Nitric oxide |
rNO |
1.154 |
1.236 |
0.082 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.589 |
0.082 |
NO |
Nitric oxide |
rNO |
1.154 |
1.236 |
0.082 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.688 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.179 |
0.081 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.787 |
0.081 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
1.940 |
-0.081 |
NHF2 |
difluoramine |
rHN |
1.026 |
1.107 |
0.081 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
1.655 |
-0.081 |
CH2NN |
diazomethane |
rNN |
1.139 |
1.219 |
0.080 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.785 |
0.080 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.785 |
0.080 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.166 |
-0.080 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.799 |
0.080 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.799 |
0.080 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.097 |
0.080 |
HCCCl |
Chloroacetylene |
rCCl |
1.637 |
1.716 |
0.079 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.215 |
0.079 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.904 |
0.079 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
1.424 |
0.079 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
rCC |
1.498 |
1.576 |
0.078 |
C3H8O2 |
Methane, dimethoxy- |
rCO |
1.382 |
1.460 |
0.078 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.137 |
-0.078 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.718 |
0.078 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.718 |
0.078 |
NH |
Imidogen |
rNH |
1.034 |
1.112 |
0.078 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.995 |
0.078 |
NH |
Imidogen |
rNH |
1.034 |
1.112 |
0.078 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.080 |
0.078 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.080 |
0.078 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.769 |
0.078 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.769 |
0.078 |
OH |
Hydroxyl radical |
rOH |
0.970 |
1.047 |
0.077 |
OH |
Hydroxyl radical |
rOH |
0.970 |
1.047 |
0.077 |
NHCl2 |
dichloroamine |
rHN |
1.014 |
1.091 |
0.077 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.693 |
0.077 |
H2O3 |
Hydrogen trioxide |
rOH |
0.963 |
1.040 |
0.077 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.284 |
0.076 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.714 |
0.076 |
NH |
Imidogen |
rNH |
1.036 |
1.112 |
0.076 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.275 |
0.076 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
1.953 |
-0.076 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.275 |
0.076 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.396 |
0.076 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.396 |
0.076 |
NH |
Imidogen |
rNH |
1.036 |
1.112 |
0.076 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.418 |
0.075 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
1.046 |
0.075 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.846 |
0.075 |
CCl4 |
Carbon tetrachloride |
rCCl |
1.767 |
1.842 |
0.075 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.385 |
-0.075 |
C2F6 |
hexafluoroethane |
rCF |
1.320 |
1.395 |
0.075 |
CHOOCHO |
diformyl ether |
rCO |
1.364 |
1.439 |
0.075 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
0.991 |
0.074 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.346 |
0.074 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.291 |
0.074 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.439 |
0.074 |
DF |
Hydrofluoric acid-d |
rDF |
0.917 |
0.991 |
0.074 |
C2H2O4 |
Oxalic Acid |
rCO |
1.205 |
1.279 |
0.074 |
C3O2 |
Carbon suboxide |
rCO |
1.146 |
1.219 |
0.073 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.461 |
0.073 |
CaOH |
Calcium monohydroxide |
rOH |
0.930 |
1.003 |
0.073 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.230 |
0.073 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
1.034 |
0.073 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
1.034 |
0.073 |
CH2NOH |
formaldoxime |
rOH |
0.956 |
1.029 |
0.073 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.247 |
-0.073 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.439 |
-0.073 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.894 |
0.073 |
C2H2O4 |
Oxalic Acid |
rCO |
1.205 |
1.278 |
0.073 |
GeF2 |
Germanium difluoride |
rGeCl |
1.732 |
1.659 |
-0.073 |
C3F6 |
hexafluoropropene |
rCC |
1.513 |
1.585 |
0.072 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.548 |
0.072 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.548 |
0.072 |
GeH3CH3 |
methyl germane |
rCGe |
1.945 |
1.873 |
-0.072 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.174 |
-0.072 |
CH3CHNOH |
Acetaldoxime |
rOH |
0.956 |
1.028 |
0.072 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.271 |
0.072 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.271 |
0.072 |
HNO3 |
Nitric acid |
rOH |
0.964 |
1.036 |
0.072 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.393 |
1.465 |
0.072 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.097 |
0.071 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.278 |
0.071 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.278 |
0.071 |
HOSH |
hydrogen thioperoxide |
rOH |
0.961 |
1.031 |
0.071 |
O3 |
Ozone |
rOO |
1.278 |
1.349 |
0.071 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.280 |
0.071 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.548 |
-0.070 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
1.399 |
0.070 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.849 |
0.070 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.532 |
0.070 |
CF3COOH |
trifluoroacetic acid |
rCF |
1.325 |
1.395 |
0.070 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.829 |
0.070 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.832 |
0.070 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.632 |
0.069 |
CF3OF |
Trifluoromethylhypofluorite |
rCF |
1.319 |
1.388 |
0.069 |
CF3OF |
Trifluoromethylhypofluorite |
rCF |
1.319 |
1.388 |
0.069 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.715 |
-0.069 |
CF2O |
Carbonic difluoride |
rCO |
1.174 |
1.243 |
0.069 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.765 |
0.069 |
CH3CSNH2 |
Ethanethioamide |
rCN |
1.356 |
1.425 |
0.069 |
CH3OH |
Methyl alcohol |
rOH |
0.956 |
1.025 |
0.069 |
CH3OH |
Methyl alcohol |
rOH |
0.956 |
1.025 |
0.069 |
CH2 |
Methylene |
rCH |
1.085 |
1.154 |
0.069 |
CH2 |
Methylene |
rCH |
1.085 |
1.154 |
0.069 |
CH2 |
Methylene |
rCH |
1.085 |
1.154 |
0.069 |
CH2 |
Methylene |
rCH |
1.085 |
1.154 |
0.069 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.411 |
0.068 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.411 |
0.068 |
HOCH2COOH |
Hydroxyacetic acid |
rCC |
1.495 |
1.563 |
0.068 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.572 |
0.068 |
N2H2 |
(E)-diazene |
rNN |
1.252 |
1.319 |
0.068 |
N2H2 |
(E)-diazene |
rNN |
1.252 |
1.319 |
0.068 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.365 |
0.068 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.674 |
0.068 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.796 |
0.067 |
C2H3NO |
Nitrosoethylene |
rNO |
1.220 |
1.287 |
0.067 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.702 |
0.067 |
NH2OH |
hydroxylamine |
rOH |
0.962 |
1.029 |
0.067 |
H2O+ |
water cation |
rOH |
0.999 |
1.066 |
0.067 |
H2O+ |
water cation |
rOH |
0.999 |
1.066 |
0.067 |
NH2OH |
hydroxylamine |
rOH |
0.962 |
1.029 |
0.067 |
CF3COOH |
trifluoroacetic acid |
rOH |
0.960 |
1.027 |
0.067 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.278 |
0.067 |
HOI |
Hypoiodous acid |
rOH |
0.967 |
1.033 |
0.066 |
CH2FCH2CH3 |
1-Fluoropropane |
rCC |
1.501 |
1.567 |
0.066 |
C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.476 |
0.066 |
CH2FCH2CH3 |
1-Fluoropropane |
rCC |
1.501 |
1.567 |
0.066 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.324 |
0.066 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.785 |
0.066 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.785 |
0.066 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.363 |
0.066 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.363 |
0.066 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.127 |
0.066 |
H2O |
Water |
rOH |
0.958 |
1.023 |
0.066 |
C3H5Cl |
1-chloro-1-propene(E) |
rCCl |
1.728 |
1.793 |
0.065 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
1.025 |
0.065 |
H2O |
Water |
rOH |
0.958 |
1.023 |
0.065 |
C3F8 |
perfluoropropane |
rCF |
1.330 |
1.395 |
0.065 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.807 |
0.065 |
NH2 |
Amino radical |
rNH |
1.024 |
1.089 |
0.065 |
NH2 |
Amino radical |
rNH |
1.024 |
1.089 |
0.065 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.453 |
0.065 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
1.339 |
0.065 |
CF2O |
Carbonic difluoride |
rCF |
1.312 |
1.377 |
0.065 |
N2H2 |
(E)-diazene |
rNH |
1.028 |
1.093 |
0.065 |
N2H2 |
(E)-diazene |
rNH |
1.028 |
1.093 |
0.065 |
CHONH2 |
formamide |
rCN |
1.350 |
1.415 |
0.065 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
1.339 |
0.065 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.640 |
0.064 |
C6H5NO2 |
Nitrobenzene |
rCN |
1.486 |
1.550 |
0.064 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.544 |
0.064 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.544 |
0.064 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.531 |
-0.064 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.531 |
-0.064 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.382 |
0.064 |
HOCO+ |
Hydrocarboxyl cation |
rOH |
0.977 |
1.041 |
0.064 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.525 |
-0.064 |
C4H2O3 |
Maleic Anhydride |
rCO |
1.386 |
1.450 |
0.064 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.091 |
0.064 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.091 |
0.064 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.837 |
0.063 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.130 |
0.063 |
CH2CHOH |
ethenol |
rOH |
0.960 |
1.023 |
0.063 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
1.036 |
0.063 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.662 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.543 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.543 |
0.063 |
FCN |
Cyanogen fluoride |
rCF |
1.262 |
1.325 |
0.063 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.321 |
0.063 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.321 |
0.063 |
CF3Br |
Bromotrifluoromethane |
rCF |
1.327 |
1.389 |
0.062 |
CF3Br |
Bromotrifluoromethane |
rCF |
1.327 |
1.389 |
0.062 |
CO2 |
Carbon dioxide |
rCO |
1.162 |
1.224 |
0.062 |
CO2 |
Carbon dioxide |
rCO |
1.162 |
1.224 |
0.062 |
HNCS |
Isothiocyanic acid |
rHN |
0.993 |
1.055 |
0.062 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.202 |
0.062 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.364 |
-0.062 |
HClO4 |
perchloric acid |
rOH |
0.980 |
1.042 |
0.062 |
C2H2N2O |
Furazan |
rCN |
1.303 |
1.365 |
0.062 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.016 |
-0.062 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.016 |
-0.062 |
SiH2 |
silicon dihydride |
rSiH |
1.514 |
1.452 |
-0.062 |
HFCO |
formyl fluoride |
rCO |
1.181 |
1.243 |
0.062 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.095 |
0.062 |
COBr2 |
Carbonic dibromide |
rCO |
1.172 |
1.233 |
0.062 |
C6H4Cl2 |
1,3-dichlorobenzene |
rCCl |
1.736 |
1.797 |
0.061 |
HCO |
Formyl radical |
rCH |
1.080 |
1.141 |
0.061 |
HCO |
Formyl radical |
rCH |
1.080 |
1.141 |
0.061 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.467 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.221 |
1.161 |
-0.060 |
NH2F |
monofluoroamine |
rNH |
1.023 |
1.082 |
0.060 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.433 |
0.060 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
1.475 |
-0.059 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
1.475 |
-0.059 |
FCO |
Carbonyl fluoride |
rCO |
1.180 |
1.239 |
0.059 |
CF3COOH |
trifluoroacetic acid |
rCO |
1.353 |
1.412 |
0.059 |
C3H5Cl |
1-chloro-1-propene(Z) |
rCCl |
1.735 |
1.794 |
0.059 |
NH2OH |
hydroxylamine |
rNH |
1.016 |
1.075 |
0.059 |
NH2OH |
hydroxylamine |
rNH |
1.016 |
1.075 |
0.059 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.893 |
0.059 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.893 |
0.059 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.948 |
0.059 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.826 |
0.059 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
1.476 |
-0.059 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.957 |
0.059 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.096 |
0.058 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.187 |
0.058 |
OCS |
Carbonyl sulfide |
rCO |
1.160 |
1.218 |
0.058 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.106 |
-0.058 |
HNCNH |
diiminomethane |
rNH |
1.007 |
1.065 |
0.058 |
HNCNH |
diiminomethane |
rNH |
1.007 |
1.065 |
0.058 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.106 |
-0.058 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.855 |
0.057 |
BH |
Boron monohydride |
rBH |
1.232 |
1.175 |
-0.057 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.855 |
0.057 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
1.478 |
0.057 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.856 |
0.057 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.065 |
0.057 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.065 |
0.057 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.065 |
0.057 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.065 |
0.057 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.294 |
0.057 |
CH |
Methylidyne |
rCH |
1.120 |
1.176 |
0.057 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.544 |
0.056 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.544 |
0.056 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.708 |
0.056 |
SbF3 |
Antimony Trifluoride |
rFSb |
1.880 |
1.936 |
0.056 |
NH2CN |
cyanamide |
rCN |
1.347 |
1.403 |
0.056 |
CH2ClCHO |
chloroacetaldehyde |
rCCl |
1.782 |
1.838 |
0.056 |
CHOOCHO |
diformyl ether |
rCO |
1.184 |
1.240 |
0.056 |
C2H5F |
fluoroethane |
rCC |
1.505 |
1.561 |
0.056 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.209 |
-0.056 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.112 |
0.056 |
CH2CO |
Ketene |
rCO |
1.162 |
1.217 |
0.055 |
CF3COOH |
trifluoroacetic acid |
rCO |
1.192 |
1.247 |
0.055 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.212 |
0.055 |
CH3COCH2CH3 |
2-Butanone |
rCC |
1.512 |
1.567 |
0.055 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.055 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.194 |
0.055 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.543 |
0.055 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.543 |
0.055 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.260 |
-0.055 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.026 |
0.054 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.069 |
0.054 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.069 |
0.054 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.026 |
0.054 |
BH3CO |
Borane carbonyl |
rCO |
1.135 |
1.189 |
0.054 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.062 |
0.054 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.062 |
0.054 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.062 |
0.054 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.062 |
0.054 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.830 |
0.054 |
BH3CO |
Borane carbonyl |
rCO |
1.135 |
1.189 |
0.054 |
C3H3NO |
Oxazole |
rCN |
1.292 |
1.346 |
0.054 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.220 |
0.054 |
N2H4 |
Hydrazine |
rNH |
1.016 |
1.070 |
0.054 |
C4H2O3 |
Maleic Anhydride |
rCO |
1.192 |
1.246 |
0.054 |
CH2NH |
Methanimine |
rNH |
1.023 |
1.077 |
0.054 |
HCONHCH3 |
N-methylformamide |
rCN |
1.366 |
1.420 |
0.054 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.644 |
0.054 |
HCONHCH3 |
N-methylformamide |
rCN |
1.366 |
1.420 |
0.054 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.765 |
0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.943 |
0.054 |
CH3CH2OH |
Ethanol |
rOH |
0.971 |
1.025 |
0.054 |
HCNO |
fulminic acid |
rCN |
1.168 |
1.222 |
0.054 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.644 |
0.054 |
HCNO |
fulminic acid |
rCN |
1.168 |
1.222 |
0.054 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.158 |
-0.054 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.646 |
0.053 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.741 |
0.053 |
ClCOClCO |
Oxalyl chloride |
rCC |
1.534 |
1.587 |
0.053 |
F2CCCF2 |
tetrafluoroallene |
rCF |
1.320 |
1.373 |
0.053 |
CF3Cl |
Methane, chlorotrifluoro- |
rCF |
1.325 |
1.378 |
0.053 |
OCSe |
Carbonyl selenide |
rCO |
1.159 |
1.212 |
0.053 |
OCSe |
Carbonyl selenide |
rCO |
1.159 |
1.212 |
0.053 |
C2HF3 |
Trifluoroethylene |
rCF |
1.316 |
1.369 |
0.053 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.382 |
-0.053 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.553 |
-0.053 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.553 |
-0.053 |
CH3COCH2CH3 |
2-Butanone |
rCC |
1.507 |
1.560 |
0.053 |
NH2CONH2 |
Urea |
rNH |
0.998 |
1.050 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCN |
1.276 |
1.328 |
0.052 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
1.143 |
0.052 |
SiH4 |
Silane |
rSiH |
1.480 |
1.428 |
-0.052 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
1.500 |
0.051 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
1.500 |
0.051 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
1.462 |
0.051 |
NH2CONH2 |
Urea |
rNH |
0.998 |
1.049 |
0.051 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.102 |
0.051 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.023 |
0.051 |
HNCS |
Isothiocyanic acid |
rCN |
1.207 |
1.258 |
0.051 |
C2N2 |
Cyanogen |
rCN |
1.154 |
1.205 |
0.051 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.481 |
0.051 |
NH2CONH2 |
Urea |
rCN |
1.378 |
1.429 |
0.051 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.348 |
1.399 |
0.051 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.348 |
1.399 |
0.051 |
AsF3 |
Arsenic trifluoride |
rAsF |
1.706 |
1.757 |
0.051 |
CH2CHCHO |
Acrolein |
rCC |
1.468 |
1.518 |
0.050 |
CH2CHCHO |
Acrolein |
rCC |
1.468 |
1.518 |
0.050 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
1.401 |
0.050 |
CH3CHO |
Acetaldehyde |
rCC |
1.501 |
1.551 |
0.050 |
XeH+ |
Xenon, protonated |
rXeH |
1.603 |
1.653 |
0.050 |
HOCH2COOH |
Hydroxyacetic acid |
rCO |
1.349 |
1.399 |
0.050 |
725 molecules.