Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.202 |
3.117 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.408 |
2.321 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.173 |
0.870 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.253 |
0.777 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.881 |
0.726 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.446 |
0.688 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.092 |
-0.469 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.674 |
0.467 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.012 |
-0.448 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.012 |
-0.448 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.416 |
ONNO |
NO dimer |
rNN |
2.236 |
1.822 |
-0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.554 |
0.399 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.080 |
-0.370 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.080 |
-0.370 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.080 |
-0.370 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.080 |
-0.370 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.051 |
0.350 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.455 |
0.344 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.764 |
-0.336 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.072 |
-0.328 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.072 |
-0.328 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.072 |
-0.328 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.599 |
-0.292 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.599 |
-0.292 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.964 |
-0.251 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.570 |
0.250 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.317 |
0.240 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.232 |
-0.218 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.232 |
-0.218 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.232 |
-0.218 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.232 |
-0.218 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.864 |
0.215 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.503 |
0.203 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.049 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.072 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.072 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.072 |
-0.188 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.096 |
0.179 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.080 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.080 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.080 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.080 |
-0.170 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.763 |
0.167 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.763 |
0.167 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.076 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.080 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.080 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.080 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.080 |
-0.160 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.519 |
0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.072 |
-0.148 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.072 |
-0.148 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.072 |
-0.148 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.090 |
-0.126 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.393 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.232 |
0.122 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.232 |
0.122 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.232 |
0.122 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.232 |
0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.025 |
0.120 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.309 |
-0.117 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.113 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.113 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.675 |
-0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.105 |
-0.111 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.975 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.200 |
0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.200 |
0.102 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.145 |
0.098 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.153 |
-0.093 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.793 |
0.089 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.599 |
-0.089 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.679 |
0.081 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.841 |
0.076 |
BC |
boron monocarbide |
rBC |
1.491 |
1.416 |
-0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.412 |
-0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.198 |
0.070 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.670 |
0.067 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.513 |
-0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.737 |
0.064 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.737 |
0.064 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.304 |
0.062 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.304 |
0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.747 |
0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.516 |
0.056 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.729 |
-0.055 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.521 |
-0.055 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.136 |
0.055 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.136 |
0.055 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.345 |
-0.055 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.261 |
-0.054 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.894 |
0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.304 |
-0.052 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.123 |
0.052 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.082 |
0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.210 |
-0.050 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.355 |
-0.050 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.126 |
0.050 |
171 molecules.