Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.189 |
3.104 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.396 |
2.309 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.957 |
-1.026 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.164 |
0.860 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.244 |
0.768 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.821 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.055 |
0.712 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.055 |
0.712 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.711 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.711 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.831 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.750 |
0.652 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.088 |
-0.473 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.663 |
0.456 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.008 |
-0.452 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.008 |
-0.452 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.089 |
-0.441 |
ONNO |
NO dimer |
rNN |
2.236 |
1.796 |
-0.441 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.497 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.512 |
0.423 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.512 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.534 |
0.411 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.497 |
0.404 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.497 |
0.404 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.485 |
0.355 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.485 |
0.355 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.498 |
0.343 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.452 |
0.341 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.413 |
0.338 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.030 |
0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.512 |
-0.308 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.398 |
0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.817 |
0.289 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.038 |
0.280 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.962 |
-0.254 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.313 |
0.236 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.271 |
0.231 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.484 |
-0.217 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.484 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.234 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.234 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.234 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.234 |
-0.216 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.104 |
0.206 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.497 |
0.197 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.052 |
-0.194 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.703 |
-0.188 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.703 |
-0.188 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.508 |
0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.491 |
-0.177 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.080 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.518 |
0.159 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.942 |
-0.158 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.069 |
0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.084 |
-0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.725 |
0.129 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.725 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.234 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.234 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.234 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.234 |
0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.112 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.675 |
-0.111 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.974 |
-0.103 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.586 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.197 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.197 |
0.099 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.148 |
-0.098 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.400 |
-0.084 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.542 |
0.082 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
BC |
boron monocarbide |
rBC |
1.491 |
1.416 |
-0.076 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.508 |
-0.072 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.577 |
-0.072 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.198 |
0.070 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.359 |
-0.067 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.483 |
-0.067 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.486 |
-0.064 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.829 |
0.064 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.091 |
-0.064 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.144 |
0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
BN |
boron nitride |
rBN |
1.325 |
1.264 |
-0.061 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.515 |
-0.061 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.340 |
-0.060 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.302 |
0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.302 |
0.059 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.139 |
0.058 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.300 |
-0.056 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.503 |
0.055 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.505 |
-0.055 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.351 |
-0.054 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.352 |
-0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.181 |
0.051 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.813 |
-0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
164 molecules.