Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.226 |
3.141 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.421 |
2.334 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.074 |
1.614 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
2.720 |
1.071 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.176 |
0.873 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.833 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.818 |
0.723 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.872 |
0.717 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.764 |
0.666 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.787 |
0.632 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.352 |
0.594 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.396 |
0.506 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.396 |
0.506 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.093 |
-0.468 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.027 |
-0.433 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.027 |
-0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.543 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.068 |
-0.382 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.068 |
-0.382 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.068 |
-0.382 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.068 |
-0.382 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.464 |
0.353 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.048 |
-0.352 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.048 |
-0.352 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.048 |
-0.352 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.991 |
0.290 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.818 |
0.290 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.820 |
-0.280 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.132 |
0.234 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.234 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.309 |
0.232 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.256 |
0.216 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.515 |
0.215 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.454 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.048 |
-0.212 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.048 |
-0.212 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.048 |
-0.212 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.387 |
-0.203 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.790 |
0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.790 |
0.193 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.481 |
-0.187 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.103 |
0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.068 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.068 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.068 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.068 |
-0.182 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.066 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.068 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.068 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.068 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.068 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.048 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.048 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.048 |
-0.172 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.070 |
-0.170 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.484 |
0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.518 |
0.159 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.636 |
-0.151 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.498 |
0.144 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.381 |
0.143 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.224 |
0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.224 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.957 |
0.117 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.099 |
-0.117 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.714 |
0.116 |
BC |
boron monocarbide |
rBC |
1.491 |
1.385 |
-0.106 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.708 |
0.105 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.077 |
0.102 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.077 |
0.102 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.952 |
-0.100 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.952 |
-0.100 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.236 |
0.096 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.119 |
-0.096 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.790 |
0.093 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.790 |
0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.093 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.733 |
0.090 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.988 |
-0.090 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.168 |
0.089 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.168 |
0.089 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.989 |
-0.089 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.135 |
0.089 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.908 |
0.086 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.908 |
0.086 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.505 |
-0.084 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.817 |
-0.083 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.817 |
-0.083 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.164 |
-0.082 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.324 |
0.081 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.324 |
0.081 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.970 |
0.081 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.970 |
0.081 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.609 |
-0.079 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.329 |
0.077 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.346 |
0.076 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.748 |
0.075 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.748 |
0.075 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.397 |
0.075 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.397 |
0.075 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.712 |
0.073 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.785 |
0.072 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.429 |
-0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.193 |
-0.067 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.143 |
0.067 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.941 |
0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.419 |
-0.065 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.231 |
0.065 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.336 |
-0.064 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
2.166 |
0.063 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.752 |
0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.528 |
-0.062 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.528 |
-0.062 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.766 |
0.062 |
ONNO |
NO dimer |
rNN |
2.236 |
2.176 |
-0.060 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.590 |
0.060 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.590 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.256 |
-0.059 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.677 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.532 |
-0.057 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.408 |
-0.055 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.408 |
-0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.371 |
-0.055 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.054 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.797 |
0.052 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.797 |
0.052 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.693 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.182 |
0.052 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.368 |
0.050 |
195 molecules.