Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.170 |
3.085 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.402 |
2.315 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.802 |
1.832 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.287 |
1.755 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.403 |
1.286 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.704 |
0.946 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.101 |
-0.882 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.241 |
0.765 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.818 |
0.723 |
ONNO |
NO dimer |
rNN |
2.236 |
1.515 |
-0.721 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.806 |
0.719 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.164 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.709 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.709 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.709 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.709 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.825 |
0.708 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.847 |
0.692 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.253 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.748 |
0.650 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.081 |
-0.480 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.085 |
-0.445 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.082 |
-0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.633 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.494 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.416 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.463 |
0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.465 |
0.354 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
2.040 |
0.352 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.663 |
0.323 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.149 |
0.314 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.466 |
0.311 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.154 |
-0.296 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.154 |
-0.296 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.154 |
-0.296 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.154 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.108 |
-0.292 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.108 |
-0.292 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.108 |
-0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.818 |
0.290 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.388 |
0.289 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.938 |
-0.277 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.159 |
0.254 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.338 |
-0.252 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.285 |
0.245 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.287 |
0.241 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.238 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.497 |
-0.223 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.451 |
-0.217 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.924 |
0.213 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.909 |
0.208 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.852 |
-0.200 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.956 |
-0.199 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.495 |
0.195 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.093 |
0.195 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.454 |
-0.195 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.052 |
-0.194 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.477 |
-0.191 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.592 |
-0.190 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.892 |
-0.185 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.827 |
0.177 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.832 |
0.176 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.637 |
-0.167 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.050 |
-0.163 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.050 |
-0.163 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.431 |
0.161 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.430 |
-0.160 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.518 |
0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
0.990 |
0.154 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.549 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.108 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.108 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.108 |
-0.152 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.538 |
-0.150 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.066 |
-0.147 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.066 |
-0.147 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.718 |
-0.146 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.465 |
0.145 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.556 |
-0.145 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.057 |
0.140 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C10H8 |
Azulene |
rCC |
1.414 |
1.553 |
0.139 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.566 |
-0.138 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.069 |
-0.137 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.067 |
0.136 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.079 |
-0.136 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.079 |
-0.136 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.380 |
-0.132 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.337 |
-0.130 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.128 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.203 |
0.124 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.388 |
-0.124 |
C10H8 |
Azulene |
rCC |
1.407 |
1.531 |
0.124 |
C10H8 |
Azulene |
rCC |
1.405 |
1.282 |
-0.123 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.438 |
0.121 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.007 |
0.118 |
C10H8 |
Azulene |
rCC |
1.398 |
1.280 |
-0.118 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
0.994 |
0.117 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.194 |
0.115 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.962 |
-0.115 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.003 |
0.114 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.070 |
0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.108 |
-0.112 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.108 |
-0.112 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.108 |
-0.112 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.214 |
-0.108 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.138 |
-0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.427 |
0.108 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.895 |
0.107 |
C6H12O |
hexanal |
rCC |
1.420 |
1.526 |
0.106 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.342 |
0.104 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.664 |
0.103 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.340 |
0.102 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.430 |
0.102 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.489 |
-0.101 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.342 |
-0.100 |
BC |
boron monocarbide |
rBC |
1.491 |
1.391 |
-0.100 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.622 |
-0.100 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.921 |
0.100 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.154 |
-0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.154 |
-0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.154 |
-0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.154 |
-0.096 |
TeO2 |
Tellurium Dioxide |
rOTe |
1.830 |
1.735 |
-0.095 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.819 |
0.095 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.554 |
-0.091 |
C10H8 |
Azulene |
rCC |
1.377 |
1.286 |
-0.091 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.764 |
0.091 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.009 |
-0.091 |
BN |
boron nitride |
rBN |
1.325 |
1.235 |
-0.090 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.560 |
-0.090 |
S8 |
Octasulfur |
rSS |
2.059 |
1.969 |
-0.090 |
ClCOClCO |
Oxalyl chloride |
rCO |
1.182 |
1.271 |
0.089 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.756 |
0.089 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.607 |
-0.089 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.386 |
-0.089 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.392 |
0.088 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.185 |
0.088 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.185 |
0.088 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.419 |
-0.088 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.138 |
0.086 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.154 |
-0.086 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.154 |
-0.086 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.154 |
-0.086 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.154 |
-0.086 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.305 |
0.085 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.390 |
-0.085 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.328 |
-0.084 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.329 |
-0.083 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.324 |
-0.083 |
O3 |
Ozone |
rOO |
1.278 |
1.195 |
-0.083 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.676 |
0.083 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.893 |
-0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.701 |
-0.081 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.446 |
0.081 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.795 |
-0.080 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.276 |
-0.080 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.747 |
0.079 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.613 |
0.079 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.437 |
-0.079 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.363 |
-0.079 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.416 |
0.078 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.194 |
-0.078 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.160 |
-0.077 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.321 |
-0.077 |
KH |
Potassium hydride |
rKH |
2.243 |
2.319 |
0.077 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.366 |
-0.076 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.326 |
-0.076 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.010 |
-0.076 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.190 |
-0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.672 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.672 |
0.075 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.346 |
-0.075 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.418 |
-0.074 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.859 |
0.074 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.332 |
-0.074 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.326 |
-0.074 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.969 |
-0.074 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.545 |
-0.073 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.353 |
-0.073 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.693 |
-0.072 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.359 |
-0.072 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.175 |
-0.071 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.262 |
0.071 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.688 |
0.070 |
NH2F |
monofluoroamine |
rNF |
1.433 |
1.363 |
-0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.415 |
-0.069 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.007 |
-0.069 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.336 |
-0.069 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.069 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.573 |
-0.068 |
BC |
boron monocarbide |
rBC |
1.491 |
1.423 |
-0.068 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.943 |
-0.067 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.707 |
-0.067 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.656 |
0.067 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.851 |
-0.066 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.485 |
-0.065 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.073 |
-0.065 |
FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.345 |
-0.064 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.251 |
-0.064 |
HPO |
Hydrogen phosphorus oxide |
rPO |
1.512 |
1.449 |
-0.063 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.912 |
-0.063 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.526 |
0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.511 |
0.063 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.412 |
-0.063 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.308 |
-0.062 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.353 |
-0.061 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.345 |
-0.061 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
2.041 |
-0.061 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.651 |
0.061 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.029 |
-0.061 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.119 |
-0.061 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.583 |
-0.060 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.030 |
-0.060 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.990 |
0.060 |
CH3CSNH2 |
Ethanethioamide |
rHN |
1.050 |
0.990 |
-0.060 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
1.935 |
-0.059 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.121 |
-0.059 |
ClCOClCO |
Oxalyl chloride |
rCC |
1.534 |
1.475 |
-0.059 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.291 |
-0.059 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
0.941 |
-0.059 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.989 |
0.059 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.060 |
-0.059 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.988 |
0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
B3N3H6 |
borazine |
rNH |
1.050 |
0.992 |
-0.058 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.023 |
-0.058 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
rCC |
1.354 |
1.296 |
-0.058 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.371 |
-0.057 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.664 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.007 |
0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.550 |
-0.057 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.396 |
-0.057 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.348 |
-0.057 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.321 |
0.057 |
C6H6 |
Fulvene |
rCH |
1.130 |
1.074 |
-0.056 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.032 |
-0.056 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.344 |
-0.056 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.769 |
-0.056 |
C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.084 |
-0.056 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCH |
1.131 |
1.075 |
-0.056 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.328 |
-0.056 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.801 |
0.056 |
C4H4N2O2 |
Uracil |
rCO |
1.245 |
1.189 |
-0.056 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.779 |
-0.055 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.152 |
-0.055 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.195 |
0.055 |
C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.085 |
-0.055 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.585 |
-0.055 |
C5H6 |
Propellane |
rCC |
1.596 |
1.542 |
-0.054 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.448 |
1.394 |
-0.054 |
CH3CH2NH2 |
Ethylamine |
rNH |
1.052 |
0.998 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.036 |
-0.054 |
BH |
Boron monohydride |
rBH |
1.232 |
1.179 |
-0.054 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.584 |
0.054 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.856 |
-0.054 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.506 |
-0.054 |
CH2CHOCHCH2 |
Vinyl ether |
rCH |
1.103 |
1.050 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.842 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.447 |
-0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.447 |
-0.053 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.645 |
-0.053 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.811 |
0.053 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.523 |
-0.053 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.663 |
0.053 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.155 |
-0.052 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.401 |
-0.052 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.155 |
-0.052 |
C6H12O |
hexanal |
rCC |
1.596 |
1.544 |
-0.052 |
CFCl |
chlorofluoromethylene |
rCF |
1.320 |
1.268 |
-0.052 |
C3H7NO |
dimethylformamide |
rCN |
1.391 |
1.339 |
-0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.449 |
-0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.449 |
-0.052 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
1.988 |
0.051 |
C2H2 |
Acetylene |
rCC |
1.203 |
1.151 |
-0.051 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.709 |
-0.051 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.667 |
0.051 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.589 |
-0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
C4H6 |
Methylenecyclopropane |
rCC |
1.542 |
1.491 |
-0.051 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.222 |
0.050 |
HCNO |
fulminic acid |
rCN |
1.168 |
1.118 |
-0.050 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
0.964 |
-0.050 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.090 |
-0.050 |
326 molecules.