Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.205 |
3.120 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.405 |
2.318 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.251 |
0.775 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.713 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.713 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.845 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.505 |
-0.595 |
ONNO |
NO dimer |
rNN |
2.236 |
1.668 |
-0.569 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.659 |
0.453 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.009 |
-0.451 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.500 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.092 |
-0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.481 |
0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.398 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.731 |
0.271 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.956 |
-0.260 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.318 |
0.241 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.265 |
0.225 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.981 |
0.223 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.458 |
-0.210 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.106 |
0.208 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.387 |
-0.202 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.499 |
0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.488 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.073 |
-0.167 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.519 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.092 |
-0.158 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.475 |
0.155 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.070 |
0.153 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.926 |
-0.153 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.926 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.092 |
-0.148 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.749 |
-0.142 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.082 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.952 |
0.130 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.092 |
-0.120 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.433 |
0.115 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.574 |
-0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.112 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.706 |
0.109 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.706 |
0.109 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.047 |
-0.108 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.668 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.103 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.095 |
0.092 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.815 |
-0.090 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.454 |
0.089 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.636 |
-0.085 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.427 |
-0.085 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.427 |
-0.085 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.267 |
0.076 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.517 |
-0.073 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.396 |
-0.071 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.371 |
0.070 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.365 |
-0.070 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.974 |
-0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.415 |
-0.069 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.197 |
0.069 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.660 |
0.067 |
BN |
boron nitride |
rBN |
1.325 |
1.260 |
-0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.251 |
-0.064 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.305 |
0.063 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.827 |
-0.062 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.413 |
-0.062 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.261 |
-0.061 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.119 |
-0.061 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.119 |
-0.061 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.456 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.649 |
0.059 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.418 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.370 |
-0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.475 |
-0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.476 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.303 |
-0.053 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.359 |
-0.053 |
O3 |
Ozone |
rOO |
1.278 |
1.226 |
-0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.346 |
-0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.478 |
-0.052 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.390 |
-0.052 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.305 |
0.052 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.479 |
-0.051 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.825 |
-0.050 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.040 |
-0.050 |
156 molecules.