Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.823 |
0.728 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.860 |
0.705 |
ONNO |
NO dimer |
rNN |
2.236 |
1.700 |
-0.536 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.002 |
-0.458 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.658 |
0.451 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.088 |
-0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.515 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.515 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.515 |
0.423 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.515 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.496 |
0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.500 |
0.345 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.420 |
0.345 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.093 |
-0.307 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.093 |
-0.307 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.093 |
-0.307 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.515 |
-0.305 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.515 |
-0.305 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.823 |
0.295 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.051 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.969 |
-0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.306 |
0.229 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.222 |
-0.228 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.222 |
-0.228 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.222 |
-0.228 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.222 |
-0.228 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.268 |
0.228 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.116 |
0.218 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.453 |
-0.215 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.486 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.085 |
0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.093 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.093 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.093 |
-0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.081 |
-0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.512 |
0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.093 |
-0.127 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.093 |
-0.127 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.093 |
-0.127 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.011 |
0.120 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.717 |
0.120 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.717 |
0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.119 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.099 |
-0.116 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.222 |
0.112 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.222 |
0.112 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.222 |
0.112 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.222 |
0.112 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.577 |
-0.111 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.106 |
-0.110 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.670 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.423 |
0.103 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.459 |
0.094 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.069 |
-0.086 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.270 |
0.079 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.103 |
-0.078 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.514 |
-0.076 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.012 |
-0.074 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.651 |
-0.071 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.974 |
-0.069 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.487 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.078 |
-0.060 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.505 |
0.057 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.299 |
-0.057 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.411 |
-0.056 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.033 |
-0.055 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.723 |
0.055 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.458 |
-0.054 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.458 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.038 |
-0.052 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.423 |
-0.052 |
BN |
boron nitride |
rBN |
1.325 |
1.273 |
-0.052 |
111 molecules.