Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.434 |
2.347 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.919 |
0.764 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.097 |
0.754 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.097 |
0.754 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.842 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.839 |
0.744 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.789 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.664 |
0.509 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.664 |
0.509 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.504 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.100 |
-0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.102 |
-0.348 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.102 |
-0.348 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.102 |
-0.348 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.102 |
-0.348 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.842 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.839 |
0.311 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.408 |
0.309 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.101 |
-0.299 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.101 |
-0.299 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.101 |
-0.299 |
ONNO |
NO dimer |
rNN |
2.236 |
1.940 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.310 |
0.270 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.159 |
0.261 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.327 |
0.251 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.548 |
0.228 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.991 |
-0.224 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.516 |
0.216 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.121 |
0.204 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.467 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.787 |
0.190 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.787 |
0.190 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.936 |
0.178 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.498 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.101 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.101 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.101 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.258 |
0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.258 |
0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.258 |
0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.258 |
0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.102 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.102 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.102 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.102 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.102 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.102 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.102 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.102 |
-0.138 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.105 |
-0.135 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.833 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.221 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.221 |
0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.101 |
-0.119 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.101 |
-0.119 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.101 |
-0.119 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.318 |
-0.108 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.709 |
0.106 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.563 |
0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.113 |
-0.100 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.119 |
-0.096 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.787 |
0.090 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.787 |
0.090 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.733 |
0.090 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.325 |
0.082 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.138 |
-0.077 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.544 |
0.074 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.597 |
0.071 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.737 |
0.069 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.608 |
0.069 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.634 |
0.069 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.321 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.664 |
0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.664 |
0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.122 |
0.064 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.654 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.544 |
0.063 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.544 |
0.063 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.608 |
0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.651 |
0.061 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.665 |
0.061 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.637 |
0.061 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.091 |
0.061 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.623 |
0.060 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.774 |
0.060 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.269 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.425 |
-0.059 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.943 |
0.059 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.772 |
0.059 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.187 |
0.057 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.636 |
0.057 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.352 |
0.057 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.489 |
0.057 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.513 |
0.056 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.651 |
0.056 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.031 |
0.056 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.643 |
0.055 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.589 |
0.055 |
HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.460 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.535 |
-0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.092 |
0.054 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.048 |
0.054 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.471 |
0.053 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.484 |
0.053 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.707 |
0.053 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.040 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.943 |
0.051 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.118 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.756 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.756 |
0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.581 |
0.051 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.733 |
0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.580 |
0.050 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.646 |
0.050 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.112 |
0.050 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.656 |
0.050 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.678 |
0.050 |
155 molecules.