Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
6.922 |
4.462 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
7.494 |
3.603 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.201 |
3.116 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.431 |
2.344 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.323 |
1.983 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.108 |
-0.875 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.170 |
0.867 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.256 |
0.780 |
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 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.731 |
ONNO |
NO dimer |
rNN |
2.236 |
1.509 |
-0.727 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.813 |
0.726 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.875 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.083 |
-0.478 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.669 |
0.462 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.532 |
0.443 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.088 |
-0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.532 |
0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.544 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.053 |
-0.407 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.053 |
-0.407 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.076 |
-0.384 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.508 |
0.378 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.507 |
0.377 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.483 |
0.372 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.438 |
0.363 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.506 |
0.351 |
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 |
3.000 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.532 |
-0.288 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.588 |
-0.276 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.126 |
-0.274 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.126 |
-0.274 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.126 |
-0.274 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.948 |
-0.268 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.296 |
0.256 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.344 |
-0.246 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.239 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.112 |
0.214 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.336 |
-0.204 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.588 |
-0.194 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.589 |
-0.193 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.070 |
-0.176 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.530 |
0.171 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.080 |
0.163 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.089 |
-0.151 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.004 |
-0.151 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.803 |
0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.126 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.126 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.126 |
-0.134 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.081 |
-0.131 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.204 |
0.125 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.278 |
-0.122 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.094 |
-0.121 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.097 |
-0.119 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.394 |
-0.118 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.395 |
-0.117 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.790 |
0.117 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.790 |
0.117 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.351 |
-0.116 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.005 |
0.116 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.005 |
0.116 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.052 |
0.115 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.648 |
0.114 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.648 |
0.114 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.395 |
-0.112 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.705 |
0.108 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.705 |
0.108 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.345 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.202 |
0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.202 |
0.105 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.686 |
0.096 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.126 |
-0.094 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.126 |
-0.094 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.126 |
-0.094 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.983 |
-0.094 |
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 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.704 |
0.086 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.704 |
0.086 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.890 |
-0.085 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.890 |
-0.085 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.015 |
0.084 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.639 |
-0.083 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.639 |
-0.083 |
BN |
boron nitride |
rBN |
1.325 |
1.243 |
-0.082 |
BN |
boron nitride |
rBN |
1.325 |
1.243 |
-0.082 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.980 |
0.080 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.980 |
0.080 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.513 |
-0.077 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.967 |
0.077 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.355 |
-0.076 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.204 |
0.076 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.187 |
0.075 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.765 |
-0.075 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.523 |
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 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.150 |
0.072 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.569 |
0.072 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.343 |
-0.071 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.633 |
0.071 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.342 |
-0.070 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.342 |
-0.070 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.287 |
-0.069 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.197 |
-0.069 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.197 |
-0.069 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.339 |
-0.068 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.207 |
-0.065 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.410 |
-0.065 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.451 |
-0.065 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
O3 |
Ozone |
rOO |
1.278 |
1.215 |
-0.063 |
O3 |
Ozone |
rOO |
1.278 |
1.215 |
-0.063 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.335 |
-0.063 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.764 |
0.063 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.764 |
0.063 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.183 |
-0.063 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.338 |
-0.062 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.344 |
-0.062 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.344 |
-0.062 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.672 |
0.062 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.672 |
0.062 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.341 |
-0.061 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.782 |
0.060 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.078 |
-0.060 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.278 |
0.058 |
FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.351 |
-0.058 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.368 |
-0.058 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.032 |
-0.058 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.033 |
-0.058 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.963 |
0.057 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.807 |
0.057 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.298 |
0.056 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.298 |
0.056 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.350 |
-0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.021 |
-0.055 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.841 |
0.055 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.841 |
0.055 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.366 |
-0.055 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.366 |
-0.055 |
CH3CSNH2 |
Ethanethioamide |
rHN |
1.050 |
0.996 |
-0.054 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.597 |
-0.053 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.373 |
0.053 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.373 |
0.053 |
B3N3H6 |
borazine |
rNH |
1.050 |
0.997 |
-0.053 |
C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.087 |
-0.053 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCH |
1.131 |
1.079 |
-0.052 |
C6H6 |
Fulvene |
rCH |
1.130 |
1.078 |
-0.052 |
BC |
boron monocarbide |
rBC |
1.491 |
1.439 |
-0.052 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.528 |
-0.052 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
0.949 |
-0.051 |
B4H10 |
Tetraborane(10) |
rBB |
1.856 |
1.907 |
0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.434 |
-0.050 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.378 |
-0.050 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.068 |
0.050 |
204 molecules.