Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.932 |
0.777 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.764 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.764 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.844 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.713 |
0.506 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.659 |
0.504 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.531 |
0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.531 |
0.439 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.522 |
0.429 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.107 |
-0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.507 |
0.377 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.131 |
0.373 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.844 |
0.316 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.140 |
-0.310 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.140 |
-0.310 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.140 |
-0.310 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.140 |
-0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.531 |
-0.289 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.171 |
0.273 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.144 |
-0.256 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.144 |
-0.256 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.144 |
-0.256 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.329 |
0.252 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.134 |
0.217 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.810 |
0.213 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.810 |
0.213 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.016 |
-0.200 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.505 |
0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.274 |
-0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.274 |
-0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.274 |
-0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.274 |
-0.176 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.500 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.274 |
0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.274 |
0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.274 |
0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.274 |
0.164 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.845 |
0.140 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.212 |
0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.144 |
-0.116 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.144 |
-0.116 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.144 |
-0.116 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.718 |
0.115 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.810 |
0.113 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.810 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.140 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.140 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.140 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.140 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.140 |
-0.100 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.140 |
-0.100 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.140 |
-0.100 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.140 |
-0.100 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.341 |
0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.731 |
0.088 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.339 |
-0.087 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.338 |
0.085 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.554 |
0.084 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.398 |
0.080 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.676 |
0.079 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.676 |
0.079 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.797 |
0.079 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.144 |
-0.076 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.144 |
-0.076 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.144 |
-0.076 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.600 |
0.074 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.520 |
0.072 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.145 |
-0.071 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.660 |
0.070 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.635 |
0.070 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.703 |
0.068 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.735 |
0.067 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.054 |
0.066 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.950 |
0.066 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.954 |
0.065 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.670 |
0.065 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.770 |
0.065 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.770 |
0.065 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.039 |
0.064 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.603 |
0.064 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.102 |
0.064 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.468 |
0.063 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.638 |
0.062 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.625 |
0.062 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.198 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.062 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.056 |
0.062 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.606 |
0.061 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.270 |
0.061 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.775 |
0.061 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.081 |
0.061 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.648 |
0.061 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.640 |
0.060 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.341 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.139 |
0.059 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.659 |
0.059 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.229 |
0.059 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.653 |
0.058 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.817 |
0.058 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.514 |
0.058 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.033 |
0.058 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.975 |
0.058 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.712 |
0.057 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.770 |
0.057 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.811 |
0.057 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.663 |
0.057 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.206 |
0.056 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.488 |
0.056 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.652 |
0.056 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.160 |
-0.055 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.029 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.081 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.109 |
0.053 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.483 |
0.052 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.694 |
0.052 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.749 |
0.052 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.469 |
0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.433 |
-0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.581 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.770 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.770 |
0.051 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.112 |
0.051 |
153 molecules.