Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.868 |
1.898 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.289 |
1.757 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.421 |
1.304 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.069 |
-0.914 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.890 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.823 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.166 |
0.720 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.834 |
0.717 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.261 |
0.677 |
ONNO |
NO dimer |
rNN |
2.236 |
1.732 |
-0.504 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.088 |
-0.473 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.671 |
0.464 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.615 |
0.460 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.013 |
-0.447 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.470 |
0.422 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.538 |
0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.071 |
-0.379 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.071 |
-0.379 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.071 |
-0.379 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.071 |
-0.379 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.470 |
0.358 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.065 |
-0.335 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.065 |
-0.335 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.065 |
-0.335 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.157 |
0.335 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.158 |
0.323 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.200 |
0.310 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.062 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.823 |
0.295 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.527 |
-0.277 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.529 |
-0.275 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.720 |
0.260 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.828 |
-0.250 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.136 |
0.238 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.214 |
-0.236 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.214 |
-0.236 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.214 |
-0.236 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.214 |
-0.236 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.263 |
0.223 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.300 |
0.223 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.376 |
-0.214 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.924 |
0.213 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.518 |
0.200 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.856 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.065 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.065 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.065 |
-0.195 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.509 |
-0.193 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.055 |
-0.191 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.509 |
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 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.098 |
0.181 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.071 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.071 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.071 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.071 |
-0.179 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.832 |
0.176 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.877 |
0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.071 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.071 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.071 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.071 |
-0.169 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.004 |
0.168 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.073 |
0.168 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.076 |
-0.164 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.065 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.065 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.065 |
-0.155 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.153 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.153 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.551 |
-0.151 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.124 |
0.148 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.443 |
-0.147 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.075 |
0.144 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.705 |
0.143 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.379 |
0.141 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.727 |
0.134 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.008 |
0.131 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.566 |
0.129 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.129 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.430 |
0.128 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.577 |
-0.128 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.361 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.122 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.079 |
0.122 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.414 |
0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.108 |
0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.214 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.214 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.214 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.214 |
0.104 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.430 |
0.102 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.768 |
0.101 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.464 |
0.099 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.004 |
-0.096 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.592 |
-0.096 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.550 |
-0.095 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.170 |
0.091 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.499 |
-0.091 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.910 |
0.089 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.259 |
0.088 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.976 |
0.087 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.636 |
-0.086 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
BC |
boron monocarbide |
rBC |
1.491 |
1.410 |
-0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.404 |
-0.080 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.418 |
0.080 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.270 |
0.079 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.433 |
-0.079 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.999 |
-0.078 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.647 |
-0.075 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.712 |
-0.074 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.344 |
0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.687 |
0.071 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.795 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.245 |
-0.070 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.312 |
0.070 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.830 |
-0.070 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.312 |
0.069 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.424 |
-0.069 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.111 |
-0.069 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.332 |
-0.068 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.581 |
-0.068 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.741 |
0.068 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.279 |
0.067 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.665 |
0.067 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.976 |
-0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.682 |
0.064 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.517 |
-0.063 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.802 |
-0.062 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.952 |
0.062 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.527 |
-0.062 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.383 |
-0.059 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.367 |
-0.059 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.669 |
0.058 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.197 |
0.057 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.081 |
-0.057 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.337 |
0.056 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.308 |
0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
KH |
Potassium hydride |
rKH |
2.243 |
2.297 |
0.055 |
KH |
Potassium hydride |
rKH |
2.243 |
2.297 |
0.055 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.465 |
0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.028 |
-0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.214 |
-0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.525 |
-0.051 |
BN |
boron nitride |
rBN |
1.325 |
1.274 |
-0.051 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.216 |
0.050 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.178 |
0.050 |
BH |
Boron monohydride |
rBH |
1.232 |
1.182 |
-0.050 |
204 molecules.