Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.204 |
3.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.378 |
1.918 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.868 |
0.713 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.479 |
0.589 |
ONNO |
NO dimer |
rNN |
2.236 |
1.688 |
-0.548 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.661 |
0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.016 |
-0.444 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
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 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.513 |
0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.425 |
0.350 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.969 |
0.268 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.279 |
0.239 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.978 |
-0.238 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.311 |
0.234 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.121 |
0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.489 |
-0.179 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.089 |
0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.079 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.521 |
0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.886 |
0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.716 |
0.119 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.716 |
0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.101 |
-0.114 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.578 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.108 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.679 |
-0.103 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.422 |
0.102 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.687 |
-0.100 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.117 |
-0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
BC |
boron monocarbide |
rBC |
1.491 |
1.394 |
-0.098 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.990 |
-0.088 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.074 |
-0.081 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.513 |
-0.076 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.863 |
0.076 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.005 |
-0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.952 |
0.063 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.989 |
0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.663 |
-0.059 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.663 |
-0.059 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.709 |
-0.056 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.309 |
0.056 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.805 |
0.055 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.084 |
-0.054 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.303 |
-0.053 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.415 |
-0.052 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.720 |
0.052 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.377 |
-0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
126 molecules.