Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.224 |
3.139 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.429 |
2.342 |
C4H10O |
Propane, 2-methoxy- |
rCC |
1.519 |
3.782 |
2.263 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.689 |
2.229 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.870 |
1.900 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.401 |
1.869 |
C4H10O |
Propane, 2-methoxy- |
rCO |
1.422 |
3.071 |
1.649 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.090 |
2.540 |
1.450 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
2.448 |
1.331 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.575 |
-1.315 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.575 |
-1.315 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.424 |
1.307 |
C4H10O |
Propane, 2-methoxy- |
rCC |
1.528 |
2.787 |
1.259 |
HBO |
Boron hydride oxide |
rBO |
1.200 |
2.381 |
1.181 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.188 |
0.885 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.264 |
0.788 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.889 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.174 |
0.728 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
1.769 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.791 |
-0.669 |
ONNO |
NO dimer |
rNN |
2.236 |
1.734 |
-0.502 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.605 |
-0.495 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.678 |
0.471 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.096 |
-0.465 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.222 |
0.464 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.011 |
-0.449 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.597 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.541 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.500 |
0.370 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.471 |
0.360 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.194 |
0.359 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.099 |
-0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.099 |
-0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.099 |
-0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.099 |
-0.351 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
1.417 |
0.322 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.386 |
-0.263 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.957 |
0.256 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.132 |
0.234 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.308 |
0.232 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.984 |
-0.231 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.494 |
-0.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.494 |
-0.208 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.634 |
0.203 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.523 |
0.203 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.575 |
-0.202 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.519 |
0.202 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.398 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.093 |
0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.073 |
-0.173 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.499 |
-0.169 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.069 |
0.164 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.080 |
-0.160 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.515 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.099 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.099 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.099 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.099 |
-0.151 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.805 |
0.150 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.502 |
0.147 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.502 |
0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.144 |
0.142 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.144 |
0.142 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.379 |
0.141 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.738 |
0.141 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.738 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.099 |
-0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.099 |
-0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.099 |
-0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.099 |
-0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.567 |
0.131 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.734 |
-0.130 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.561 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.219 |
0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.219 |
0.122 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.119 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.676 |
0.115 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.113 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.113 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.109 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.408 |
0.106 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.112 |
-0.101 |
BC |
boron monocarbide |
rBC |
1.491 |
1.391 |
-0.100 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.687 |
-0.099 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.464 |
0.099 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.426 |
0.097 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.118 |
-0.097 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.686 |
-0.096 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.072 |
0.096 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.364 |
0.094 |
KH |
Potassium hydride |
rKH |
2.243 |
2.336 |
0.094 |
KH |
Potassium hydride |
rKH |
2.243 |
2.336 |
0.094 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.988 |
-0.090 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.599 |
-0.088 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.752 |
0.085 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.663 |
-0.082 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.430 |
-0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.680 |
-0.082 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.272 |
0.081 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.162 |
0.081 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.162 |
0.081 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.158 |
0.080 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.158 |
0.080 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.743 |
0.076 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.515 |
-0.074 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.671 |
-0.074 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.041 |
0.074 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.615 |
-0.073 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.615 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.072 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.793 |
-0.071 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.002 |
0.071 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.738 |
0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.415 |
-0.069 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.854 |
0.069 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.339 |
0.069 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.425 |
-0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.977 |
-0.066 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.956 |
0.066 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.016 |
-0.062 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.826 |
0.061 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.839 |
-0.061 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.839 |
-0.061 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.254 |
-0.061 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.658 |
0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.260 |
0.060 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.521 |
-0.059 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.732 |
0.059 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.732 |
0.059 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.404 |
-0.058 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.404 |
-0.058 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.522 |
-0.058 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.948 |
0.058 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.188 |
0.058 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.657 |
0.058 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.469 |
0.058 |
CF3CN |
Acetonitrile, trifluoro- |
rCN |
1.154 |
1.211 |
0.057 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.673 |
0.057 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.708 |
-0.057 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.321 |
0.056 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.877 |
0.056 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.167 |
0.056 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.308 |
0.055 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.650 |
0.055 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.650 |
0.055 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.182 |
0.054 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.347 |
-0.053 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.771 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.670 |
0.052 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.670 |
0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.964 |
0.052 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.460 |
-0.052 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.460 |
-0.052 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.029 |
-0.052 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.188 |
0.052 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.646 |
0.051 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.794 |
0.051 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
C2H6O2S |
Dimethyl sulfone |
rCH |
1.091 |
1.040 |
-0.051 |
243 molecules.