Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.207 |
3.122 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.441 |
2.354 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.264 |
0.961 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.269 |
-0.809 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.270 |
-0.809 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.274 |
0.798 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.925 |
0.770 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.851 |
0.756 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.851 |
0.756 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.835 |
0.748 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.626 |
0.471 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.626 |
0.471 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.096 |
-0.465 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.534 |
0.464 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.542 |
0.453 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.542 |
0.453 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.009 |
-0.451 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.010 |
-0.450 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.539 |
0.450 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.542 |
0.450 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.542 |
0.450 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.539 |
0.447 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.651 |
0.444 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.563 |
0.440 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.454 |
-0.437 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.454 |
-0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.525 |
0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.525 |
0.432 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
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 |
1.431 |
0.356 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.453 |
0.354 |
ONNO |
NO dimer |
rNN |
2.236 |
1.882 |
-0.354 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.101 |
-0.349 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.101 |
-0.349 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.101 |
-0.349 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.101 |
-0.349 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.458 |
0.347 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.045 |
0.344 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.851 |
0.323 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.851 |
0.323 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.625 |
0.305 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.367 |
0.290 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.539 |
-0.281 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.542 |
-0.278 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.542 |
-0.278 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.162 |
0.264 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.967 |
-0.249 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.283 |
0.243 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.534 |
0.234 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.048 |
0.226 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.048 |
0.226 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.543 |
0.225 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.464 |
-0.204 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.856 |
-0.195 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.856 |
-0.195 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.052 |
-0.194 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.106 |
0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.619 |
0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.772 |
0.175 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.772 |
0.175 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.494 |
-0.174 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.173 |
0.170 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.173 |
0.170 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.463 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.514 |
0.155 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.233 |
0.152 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.233 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.101 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.101 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.101 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.101 |
-0.149 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.597 |
-0.148 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.238 |
0.140 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.238 |
0.140 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.101 |
-0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.101 |
-0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.101 |
-0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.101 |
-0.139 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.913 |
-0.138 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.336 |
0.136 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.557 |
-0.131 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.557 |
-0.131 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.825 |
-0.125 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.923 |
-0.123 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.092 |
-0.123 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.579 |
0.119 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.831 |
0.117 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.474 |
-0.115 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.242 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.105 |
-0.111 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.519 |
0.105 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.620 |
-0.104 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.697 |
0.103 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.547 |
-0.102 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.712 |
0.101 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.712 |
0.101 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.825 |
-0.101 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.825 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.607 |
0.100 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.064 |
0.100 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.064 |
0.100 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.305 |
0.098 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.771 |
0.097 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.980 |
-0.097 |
NaOH |
sodium hydroxide |
rNaO |
1.950 |
1.853 |
-0.097 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.937 |
0.097 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.497 |
0.095 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.693 |
-0.094 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.300 |
0.093 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.300 |
0.093 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.300 |
0.093 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.422 |
0.092 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.372 |
-0.091 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.372 |
-0.091 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.456 |
0.091 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.455 |
0.090 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.463 |
0.090 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.843 |
0.090 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.843 |
0.090 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.487 |
0.089 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.478 |
0.089 |
O3 |
Ozone |
rOO |
1.278 |
1.367 |
0.089 |
O3 |
Ozone |
rOO |
1.278 |
1.367 |
0.089 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.345 |
0.087 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.345 |
0.087 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.345 |
0.087 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.852 |
0.087 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.493 |
0.086 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.682 |
0.086 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.682 |
0.086 |
C4H5NO |
Isoxazole, 5-methyl- |
rNO |
1.403 |
1.488 |
0.085 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.790 |
0.085 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.156 |
0.085 |
C4H5NO |
3-Methylisoxazole |
rNO |
1.403 |
1.487 |
0.084 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.490 |
0.084 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.490 |
0.084 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.303 |
0.083 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.157 |
0.081 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.993 |
0.081 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.464 |
0.080 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.397 |
0.080 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.397 |
0.080 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.746 |
0.080 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.196 |
0.079 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.196 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.682 |
0.079 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.675 |
0.079 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.675 |
0.079 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.675 |
0.079 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.775 |
0.079 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.428 |
0.078 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.428 |
0.078 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.548 |
0.078 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.548 |
0.078 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.548 |
0.078 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.796 |
0.078 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.424 |
-0.078 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.795 |
0.077 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.485 |
0.077 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.525 |
0.077 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.485 |
0.077 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.398 |
0.076 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.398 |
0.076 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.857 |
0.076 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.518 |
0.076 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.787 |
0.076 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.430 |
0.076 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.430 |
0.076 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.504 |
0.076 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.772 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.772 |
0.075 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.742 |
0.074 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.648 |
-0.074 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.648 |
-0.074 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.499 |
0.074 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.499 |
0.074 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.404 |
0.074 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.460 |
0.072 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.480 |
0.072 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.850 |
0.071 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.869 |
0.071 |
KH |
Potassium hydride |
rKH |
2.243 |
2.313 |
0.071 |
KH |
Potassium hydride |
rKH |
2.243 |
2.313 |
0.071 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.720 |
0.071 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.720 |
0.071 |
C5H6 |
Propellane |
rCC |
1.596 |
1.666 |
0.070 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.470 |
0.070 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.209 |
0.070 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.767 |
0.070 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.390 |
0.070 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.474 |
0.069 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.126 |
0.069 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.386 |
0.069 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.758 |
0.069 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.766 |
0.069 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.667 |
0.069 |
NeH+ |
neon hydrogen cation |
rNeH |
0.991 |
1.060 |
0.068 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.035 |
0.068 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.871 |
0.068 |
CH2N2 |
diazirine |
rCN |
1.482 |
1.550 |
0.068 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.489 |
0.068 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.489 |
0.068 |
C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.477 |
0.067 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.814 |
0.067 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.043 |
0.067 |
C3H6O |
Propylene oxide |
rCO |
1.436 |
1.502 |
0.066 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.497 |
0.066 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.890 |
0.065 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.761 |
0.065 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.825 |
0.065 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.318 |
0.065 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.692 |
0.064 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.692 |
0.064 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.468 |
0.064 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.799 |
0.063 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.698 |
0.063 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.516 |
0.063 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.265 |
0.063 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.516 |
0.063 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.516 |
0.063 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.825 |
0.063 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.264 |
0.063 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.852 |
0.062 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.703 |
0.062 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.783 |
0.062 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.652 |
0.062 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.285 |
0.062 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.467 |
0.062 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.037 |
0.062 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.036 |
0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.651 |
0.061 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.806 |
0.061 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.806 |
0.061 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.423 |
-0.061 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.284 |
0.061 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.430 |
0.060 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.430 |
0.060 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.671 |
0.060 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.357 |
0.060 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.490 |
0.060 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.711 |
-0.059 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.089 |
0.059 |
C3H5ClO |
Oxirane, (chloromethyl)- |
rCO |
1.442 |
1.501 |
0.059 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.073 |
0.059 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.073 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.964 |
0.059 |
C3H8O2 |
Methane, dimethoxy- |
rCO |
1.382 |
1.441 |
0.059 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.392 |
0.059 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.574 |
0.058 |
BC |
boron monocarbide |
rBC |
1.491 |
1.433 |
-0.058 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
1.534 |
0.058 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.046 |
0.058 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.046 |
0.058 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.838 |
0.058 |
C2H3NO |
Nitrosoethylene |
rNO |
1.220 |
1.278 |
0.058 |
CH3I |
methyl iodide |
rCI |
2.136 |
2.193 |
0.058 |
CH3I |
methyl iodide |
rCI |
2.136 |
2.193 |
0.058 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.458 |
0.058 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.855 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
CH3NO3 |
Methyl nitrate |
rNO |
1.205 |
1.262 |
0.057 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.855 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.057 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.250 |
0.057 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.250 |
0.057 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rCO |
1.432 |
1.489 |
0.057 |
NH2F |
monofluoroamine |
rNF |
1.433 |
1.490 |
0.057 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.250 |
0.057 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.427 |
0.057 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.427 |
0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.538 |
0.056 |
CH2ClI |
chloroiodomethane |
rCI |
2.137 |
2.193 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.696 |
0.056 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.696 |
0.056 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.806 |
0.056 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.695 |
0.056 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.084 |
0.055 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.212 |
0.055 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.084 |
0.055 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.084 |
0.055 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.260 |
-0.055 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
rCCl |
1.766 |
1.821 |
0.055 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.862 |
0.055 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.049 |
0.055 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.420 |
1.474 |
0.054 |
FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.463 |
0.054 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.278 |
0.054 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.351 |
0.054 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.351 |
0.054 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.058 |
-0.054 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.278 |
0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.184 |
0.054 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.265 |
0.054 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.717 |
0.054 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.265 |
0.054 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.719 |
0.053 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.719 |
0.053 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.877 |
-0.053 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.716 |
0.053 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.593 |
0.053 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
1.255 |
0.053 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.217 |
0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.528 |
0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.528 |
0.053 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.358 |
0.053 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.592 |
0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.528 |
0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.528 |
0.053 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.216 |
0.053 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.866 |
0.053 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.967 |
0.052 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.328 |
0.052 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.328 |
0.052 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.725 |
0.052 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
0.969 |
0.052 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
0.969 |
0.052 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.436 |
-0.052 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.393 |
1.445 |
0.052 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.725 |
0.052 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.528 |
-0.052 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.232 |
0.052 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.422 |
0.052 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.422 |
0.052 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.251 |
0.052 |
DF |
Hydrofluoric acid-d |
rDF |
0.917 |
0.969 |
0.052 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.175 |
0.051 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.250 |
0.051 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.250 |
0.051 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.507 |
1.558 |
0.051 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.250 |
0.051 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.349 |
-0.051 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.458 |
0.051 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.001 |
0.051 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.806 |
0.051 |
CaOH |
Calcium monohydroxide |
rOH |
0.930 |
0.981 |
0.051 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.001 |
0.051 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.001 |
0.051 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.001 |
0.051 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.707 |
0.051 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.353 |
1.404 |
0.051 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.161 |
-0.051 |
C3H8O2 |
Methane, dimethoxy- |
rCO |
1.382 |
1.433 |
0.051 |
CH2I2 |
Diiodomethane |
rCI |
2.135 |
2.186 |
0.051 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.533 |
0.051 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.415 |
0.051 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
rCO |
1.422 |
1.472 |
0.050 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.794 |
0.050 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.794 |
0.050 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
1.401 |
0.050 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.259 |
0.050 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.259 |
0.050 |
410 molecules.