Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
HSSSH |
trisulfane |
rHS |
1.344 |
2.115 |
0.771 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.115 |
0.771 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.114 |
0.770 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.114 |
0.770 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.924 |
0.769 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.852 |
0.757 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.470 |
0.580 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.717 |
0.510 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.642 |
0.487 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.535 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.535 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.524 |
0.431 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.106 |
-0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.049 |
-0.411 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.049 |
-0.411 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.507 |
0.377 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.504 |
0.374 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.439 |
0.364 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.426 |
0.327 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.852 |
0.324 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.135 |
-0.315 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.135 |
-0.315 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.135 |
-0.315 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.135 |
-0.315 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.465 |
0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.535 |
-0.285 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.175 |
0.277 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.310 |
0.270 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.137 |
-0.263 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.137 |
-0.263 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.137 |
-0.263 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.333 |
0.256 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.142 |
0.225 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.970 |
0.212 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.018 |
-0.198 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.471 |
-0.197 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.784 |
0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.784 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.282 |
0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.527 |
0.168 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.500 |
-0.168 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.478 |
0.158 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.610 |
0.150 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.271 |
-0.129 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.116 |
-0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.137 |
-0.123 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.137 |
-0.123 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.137 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.135 |
-0.115 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.135 |
-0.115 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.135 |
-0.115 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.135 |
-0.115 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.193 |
0.115 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.193 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.135 |
-0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.135 |
-0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.135 |
-0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.135 |
-0.105 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.203 |
0.103 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.745 |
0.102 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.703 |
0.100 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.340 |
0.098 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.222 |
0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.784 |
0.087 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.784 |
0.087 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.338 |
0.085 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.788 |
0.084 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.137 |
-0.083 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.137 |
-0.083 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.137 |
-0.083 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.551 |
0.081 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.607 |
0.077 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.207 |
0.077 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.062 |
0.075 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.062 |
0.075 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.283 |
0.074 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.112 |
0.074 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.658 |
0.073 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.858 |
0.071 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.552 |
0.071 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.552 |
0.071 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.144 |
-0.071 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.045 |
0.070 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.045 |
0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.660 |
0.070 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.350 |
0.069 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.135 |
0.068 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.204 |
0.068 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.128 |
0.067 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.080 |
0.067 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.771 |
0.066 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.771 |
0.066 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.671 |
0.066 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.816 |
0.066 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.734 |
0.066 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.645 |
0.066 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.779 |
0.066 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.059 |
0.065 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.496 |
0.065 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.630 |
0.065 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.655 |
0.065 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.948 |
0.064 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.120 |
0.064 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.120 |
0.064 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.519 |
0.063 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.589 |
0.063 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.495 |
0.063 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.650 |
0.063 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.601 |
0.062 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.467 |
0.062 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.115 |
0.062 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.115 |
0.062 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.723 |
0.062 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.092 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.758 |
0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.758 |
0.061 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.651 |
0.061 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.606 |
0.061 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.413 |
0.061 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.637 |
0.061 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.114 |
0.061 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.114 |
0.061 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.655 |
0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.591 |
0.061 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.115 |
0.061 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.115 |
0.061 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.660 |
0.061 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.660 |
0.061 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.627 |
-0.060 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.114 |
0.060 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.114 |
0.060 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.666 |
0.060 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
1.914 |
0.059 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.261 |
0.059 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.477 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.976 |
0.059 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.700 |
0.058 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.823 |
0.058 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.221 |
0.057 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.620 |
0.057 |
AlC |
Aluminum carbide |
rCAl |
1.955 |
2.012 |
0.057 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.533 |
0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.427 |
-0.057 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.757 |
0.056 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.757 |
0.056 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.293 |
0.056 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.809 |
0.055 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.683 |
0.055 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.683 |
0.055 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.944 |
0.055 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.944 |
0.055 |
HCO |
Formyl radical |
rCH |
1.080 |
1.134 |
0.054 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.467 |
0.054 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.104 |
0.054 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.149 |
0.054 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.080 |
0.054 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.563 |
0.053 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.086 |
0.053 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.542 |
0.053 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.699 |
0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.767 |
0.053 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.163 |
-0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.771 |
0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.771 |
0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.552 |
0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.552 |
0.052 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.648 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.476 |
0.052 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.261 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.271 |
0.051 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.951 |
0.051 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.271 |
0.050 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.411 |
0.050 |
213 molecules.