Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.199 |
3.114 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
2.999 |
1.350 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.799 |
1.041 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.969 |
-1.014 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.256 |
0.780 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.844 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.839 |
0.744 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.838 |
0.743 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.896 |
0.741 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.741 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.741 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.754 |
0.656 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.683 |
0.477 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.090 |
-0.471 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.092 |
-0.438 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.544 |
0.421 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.568 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.708 |
-0.392 |
ONNO |
NO dimer |
rNN |
2.236 |
1.851 |
-0.386 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.462 |
0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.104 |
-0.346 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.104 |
-0.346 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.104 |
-0.346 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.104 |
-0.346 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.030 |
0.329 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.844 |
0.316 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.839 |
0.311 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.838 |
0.310 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.092 |
-0.308 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.092 |
-0.308 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.092 |
-0.308 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.294 |
0.254 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.969 |
-0.246 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.244 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.141 |
0.243 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.541 |
0.221 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.263 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.263 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.263 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.263 |
-0.187 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.103 |
0.186 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.061 |
-0.185 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.681 |
-0.183 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.521 |
-0.181 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.528 |
0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.092 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.092 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.092 |
-0.168 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.753 |
0.156 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.753 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.263 |
0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.263 |
0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.263 |
0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.263 |
0.153 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.093 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.104 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.104 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.104 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.104 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.104 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.104 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.104 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.104 |
-0.136 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.092 |
-0.128 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.092 |
-0.128 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.092 |
-0.128 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.091 |
-0.121 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.111 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
1.882 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.104 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.117 |
-0.098 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.690 |
-0.096 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.689 |
-0.093 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.329 |
0.091 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.329 |
0.091 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.500 |
-0.090 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.604 |
-0.084 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.079 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.409 |
-0.075 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.440 |
-0.072 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.000 |
0.069 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.148 |
0.067 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.148 |
0.067 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.097 |
0.066 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.441 |
-0.066 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.830 |
0.065 |
BN |
boron nitride |
rBN |
1.325 |
1.261 |
-0.064 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.520 |
-0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.255 |
-0.060 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.727 |
0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.949 |
0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.588 |
0.058 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.588 |
0.058 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.385 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.753 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.753 |
0.056 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.345 |
-0.055 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.943 |
0.054 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.583 |
0.053 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.583 |
0.053 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.305 |
-0.051 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.831 |
0.050 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.403 |
0.050 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.259 |
0.050 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.764 |
0.050 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.653 |
0.050 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.800 |
0.050 |
154 molecules.