Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.223 |
3.138 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.429 |
2.342 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.699 |
1.941 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.931 |
-1.052 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.266 |
0.790 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.923 |
0.768 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.100 |
0.756 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.100 |
0.756 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.850 |
0.755 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.850 |
0.755 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.845 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.829 |
0.742 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.698 |
0.491 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.095 |
-0.466 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.514 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.551 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
ONNO |
NO dimer |
rNN |
2.236 |
1.836 |
-0.400 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.465 |
0.354 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.850 |
0.322 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.850 |
0.322 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.845 |
0.317 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.623 |
0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.160 |
0.262 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.244 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.974 |
-0.241 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.053 |
0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.228 |
-0.222 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.228 |
-0.222 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.228 |
-0.222 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.228 |
-0.222 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.116 |
0.199 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.495 |
0.177 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.772 |
0.175 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.772 |
0.175 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.450 |
0.149 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.720 |
0.127 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.228 |
0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.228 |
0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.228 |
0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.228 |
0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.211 |
0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.211 |
0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.112 |
-0.104 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.802 |
0.098 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.122 |
-0.093 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.339 |
-0.087 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.688 |
0.085 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.152 |
0.081 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.772 |
0.076 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.772 |
0.076 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.718 |
0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.412 |
-0.072 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.738 |
0.070 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.127 |
0.070 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.834 |
0.069 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.069 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.147 |
0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.525 |
-0.065 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.680 |
0.064 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.775 |
0.062 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.600 |
0.061 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.272 |
0.060 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.899 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.058 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.044 |
0.057 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.526 |
0.057 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.526 |
0.056 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.093 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.629 |
0.055 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.067 |
0.054 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.599 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.054 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.768 |
0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.184 |
0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.127 |
-0.053 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.047 |
0.053 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.832 |
0.053 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.111 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.304 |
0.051 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.026 |
0.051 |
143 molecules.