Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
6.930 |
4.470 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
7.494 |
3.604 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.233 |
3.148 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.450 |
2.363 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.343 |
2.003 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.169 |
0.866 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.731 |
ONNO |
NO dimer |
rNN |
2.236 |
1.506 |
-0.730 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.876 |
0.721 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.764 |
0.666 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.086 |
-0.475 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.669 |
0.462 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.538 |
0.449 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.538 |
0.449 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.538 |
0.449 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.518 |
0.448 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.538 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.538 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.538 |
0.446 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.528 |
0.435 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.547 |
0.424 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.513 |
0.383 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.512 |
0.382 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.079 |
-0.381 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.490 |
0.379 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.445 |
0.370 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.111 |
-0.349 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.111 |
-0.349 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.502 |
0.347 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.418 |
0.339 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.418 |
0.339 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.001 |
0.300 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.967 |
0.294 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.967 |
0.294 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.581 |
-0.283 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.538 |
-0.282 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.538 |
-0.282 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.538 |
-0.282 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.127 |
-0.273 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.127 |
-0.273 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.127 |
-0.273 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.294 |
0.254 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.969 |
-0.246 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.321 |
0.244 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.521 |
0.221 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.112 |
0.214 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.587 |
-0.203 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.587 |
-0.203 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.393 |
-0.197 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.586 |
-0.196 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.586 |
-0.196 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.353 |
-0.187 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.492 |
-0.176 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.533 |
0.174 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.834 |
0.166 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.053 |
0.164 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.053 |
0.164 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.083 |
-0.163 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.079 |
0.162 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.089 |
-0.151 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.007 |
-0.148 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.084 |
0.147 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.250 |
0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.127 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.127 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.127 |
-0.133 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.662 |
0.128 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.662 |
0.128 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.388 |
-0.124 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.389 |
-0.123 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.709 |
0.119 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.282 |
-0.118 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.350 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.214 |
0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.214 |
0.117 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.676 |
0.113 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.676 |
0.113 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.863 |
-0.112 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.395 |
-0.112 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.863 |
-0.112 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.347 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.108 |
-0.107 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.703 |
0.107 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.703 |
0.107 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.793 |
0.104 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.793 |
0.104 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.103 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.127 |
-0.093 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.127 |
-0.093 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.127 |
-0.093 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.452 |
0.091 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.452 |
0.091 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.231 |
-0.091 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.231 |
-0.091 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.355 |
-0.087 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.986 |
0.086 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.986 |
0.086 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.106 |
0.085 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.106 |
0.085 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.016 |
0.085 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.703 |
0.085 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.703 |
0.085 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.993 |
-0.084 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.572 |
0.083 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.211 |
0.083 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.644 |
0.082 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.324 |
0.082 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.324 |
0.082 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.671 |
0.081 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.671 |
0.081 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.159 |
0.081 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.528 |
0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.969 |
0.079 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.762 |
-0.078 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.573 |
0.076 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.356 |
-0.075 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.401 |
-0.074 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.401 |
-0.074 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.401 |
-0.074 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.341 |
-0.073 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.123 |
0.072 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.123 |
0.072 |
BN |
boron nitride |
rBN |
1.325 |
1.254 |
-0.071 |
BN |
boron nitride |
rBN |
1.325 |
1.254 |
-0.071 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.343 |
-0.069 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.343 |
-0.069 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.340 |
-0.067 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.767 |
0.066 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.767 |
0.066 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.788 |
0.066 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.450 |
-0.066 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.410 |
-0.065 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.213 |
0.064 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.645 |
0.063 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.645 |
0.063 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.202 |
-0.063 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.202 |
-0.063 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.335 |
-0.063 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.673 |
0.063 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.673 |
0.063 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.337 |
-0.063 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.812 |
0.062 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.294 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.282 |
0.062 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.211 |
-0.061 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.345 |
-0.061 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.345 |
-0.061 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.341 |
-0.061 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
1.797 |
0.061 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.965 |
0.059 |
O3 |
Ozone |
rOO |
1.278 |
1.219 |
-0.059 |
O3 |
Ozone |
rOO |
1.278 |
1.219 |
-0.059 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.312 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.351 |
-0.058 |
B4H10 |
Tetraborane(10) |
rBB |
1.856 |
1.913 |
0.057 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.369 |
-0.057 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.034 |
-0.056 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.034 |
-0.056 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.701 |
0.056 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.701 |
0.055 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.701 |
0.055 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.083 |
-0.055 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.350 |
-0.055 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.374 |
0.054 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.374 |
0.054 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.367 |
-0.054 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.367 |
-0.054 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.022 |
-0.054 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.980 |
0.054 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.980 |
0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.839 |
0.052 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.839 |
0.052 |
B4H10 |
Tetraborane(10) |
rBB |
1.705 |
1.757 |
0.052 |
C2H3 |
vinyl |
rCC |
1.316 |
1.367 |
0.051 |
C2H3 |
vinyl |
rCC |
1.316 |
1.367 |
0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.434 |
-0.050 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.557 |
0.050 |
218 molecules.