Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.189 |
3.104 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.395 |
2.308 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.843 |
1.873 |
C5H8O |
Cyclopentanone |
rCH |
1.095 |
2.786 |
1.691 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.409 |
1.292 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.340 |
0.910 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.436 |
0.879 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.245 |
0.769 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.819 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.160 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.055 |
0.712 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.055 |
0.712 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.711 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.711 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.832 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.750 |
0.652 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.662 |
0.455 |
ONNO |
NO dimer |
rNN |
2.236 |
1.782 |
-0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.007 |
-0.453 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.089 |
-0.441 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.497 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.512 |
0.423 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.512 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.496 |
0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.082 |
-0.368 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.082 |
-0.368 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.082 |
-0.368 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.082 |
-0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.485 |
0.355 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.484 |
0.354 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.497 |
0.342 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.413 |
0.338 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.022 |
0.321 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.512 |
-0.308 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.399 |
0.300 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.817 |
0.289 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.039 |
0.281 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.962 |
-0.253 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.756 |
0.252 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.313 |
0.236 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.270 |
0.230 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.104 |
0.206 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.496 |
0.196 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.052 |
-0.194 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.702 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.501 |
0.181 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.491 |
-0.177 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.082 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.082 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.082 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.082 |
-0.168 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
0.161 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.080 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.082 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.082 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.082 |
-0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.082 |
-0.158 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.070 |
0.153 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.084 |
-0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
C5H8O |
Cyclopentanone |
rCO |
1.215 |
1.086 |
-0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.977 |
-0.123 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.673 |
0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.112 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.675 |
-0.111 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.975 |
-0.103 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.587 |
-0.101 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.428 |
0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.460 |
0.096 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.426 |
-0.086 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.641 |
-0.081 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.540 |
0.080 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.405 |
-0.079 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.414 |
-0.078 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.269 |
0.078 |
BC |
boron monocarbide |
rBC |
1.491 |
1.415 |
-0.076 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.506 |
-0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.973 |
-0.070 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.196 |
0.068 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.090 |
-0.065 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.485 |
-0.065 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.485 |
-0.065 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.362 |
-0.064 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.952 |
0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.264 |
-0.061 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.141 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.256 |
-0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.655 |
0.057 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.299 |
-0.057 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.420 |
-0.055 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.503 |
0.055 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.505 |
-0.055 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.027 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.034 |
-0.054 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.464 |
-0.052 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.347 |
-0.051 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.815 |
0.050 |
157 molecules.