Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.222 |
3.137 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.174 |
0.871 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.871 |
0.716 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.794 |
-0.666 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.783 |
0.628 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.337 |
0.579 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.093 |
-0.468 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.671 |
0.464 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.917 |
0.457 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.024 |
-0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.314 |
0.424 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.314 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.540 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.501 |
0.408 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.501 |
0.408 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.047 |
-0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.047 |
-0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.047 |
-0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.047 |
-0.403 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.047 |
-0.353 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.047 |
-0.353 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.047 |
-0.353 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.462 |
0.351 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.416 |
0.341 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.991 |
0.290 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.817 |
0.289 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.818 |
-0.282 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.375 |
-0.274 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.209 |
-0.241 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.209 |
-0.241 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.209 |
-0.241 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.209 |
-0.241 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.465 |
-0.236 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.465 |
-0.236 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.980 |
-0.235 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.132 |
0.234 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.307 |
0.230 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.514 |
0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.047 |
-0.213 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.047 |
-0.213 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.047 |
-0.213 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.252 |
0.212 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.385 |
-0.205 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.047 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.047 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.047 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.047 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.047 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.047 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.047 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.047 |
-0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.788 |
0.191 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.788 |
0.191 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.103 |
0.186 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.064 |
-0.182 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.487 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.047 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.047 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.047 |
-0.173 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.068 |
-0.172 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.485 |
0.165 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.515 |
0.156 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.635 |
-0.152 |
Fe(CO)5 |
Iron pentacarbonyl |
rCFe |
1.824 |
1.677 |
-0.147 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.498 |
0.144 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.379 |
0.141 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.223 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.223 |
0.125 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.096 |
-0.119 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.711 |
0.113 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.952 |
0.112 |
BC |
boron monocarbide |
rBC |
1.491 |
1.385 |
-0.107 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.945 |
-0.106 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.945 |
-0.106 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.707 |
0.104 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.589 |
-0.100 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.589 |
-0.100 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.074 |
0.099 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.209 |
0.099 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.209 |
0.099 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.209 |
0.099 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.209 |
0.099 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.074 |
0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.117 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.233 |
0.093 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.987 |
-0.091 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.988 |
-0.090 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.733 |
0.090 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.502 |
-0.088 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.134 |
0.087 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.503 |
-0.086 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.907 |
0.085 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.907 |
0.085 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.163 |
-0.083 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.817 |
-0.083 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.817 |
-0.083 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.080 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.080 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.609 |
-0.078 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.107 |
-0.074 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.107 |
-0.074 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.395 |
0.073 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.395 |
0.073 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.711 |
0.072 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.371 |
-0.071 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.783 |
0.070 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.670 |
0.070 |
ONNO |
NO dimer |
rNN |
2.236 |
2.166 |
-0.070 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.321 |
0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.192 |
-0.068 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.337 |
0.067 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.941 |
0.066 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.515 |
-0.065 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.141 |
0.065 |
Fe(CO)5 |
Iron pentacarbonyl |
rCFe |
1.824 |
1.759 |
-0.065 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.737 |
0.064 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.737 |
0.064 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.526 |
-0.064 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.526 |
-0.064 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.047 |
-0.063 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.047 |
-0.063 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.047 |
-0.063 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.047 |
-0.063 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.722 |
-0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.511 |
0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.421 |
-0.063 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.751 |
0.062 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.714 |
-0.061 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.765 |
0.061 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.969 |
0.059 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.225 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.123 |
-0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.258 |
-0.057 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.186 |
0.056 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.344 |
-0.056 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.370 |
-0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.718 |
0.052 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.718 |
0.052 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.672 |
-0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.749 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.749 |
0.052 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.524 |
-0.052 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.532 |
-0.052 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
2.154 |
0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
210 molecules.