Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.212 |
3.127 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.425 |
2.338 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.843 |
1.085 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.197 |
0.894 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.263 |
0.787 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.928 |
0.773 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.109 |
0.765 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.109 |
0.765 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.109 |
0.765 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.109 |
0.765 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.756 |
0.658 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.693 |
0.486 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.093 |
-0.468 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.616 |
0.461 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.003 |
-0.457 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.003 |
-0.457 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.650 |
-0.450 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.548 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.085 |
0.384 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.461 |
0.350 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
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 |
ONNO |
NO dimer |
rNN |
2.236 |
1.901 |
-0.335 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.621 |
0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.167 |
0.269 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.289 |
0.249 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.967 |
-0.248 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.322 |
0.245 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.125 |
0.208 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.508 |
-0.193 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.508 |
-0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.786 |
0.189 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.786 |
0.189 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.262 |
-0.188 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.262 |
-0.188 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.262 |
-0.188 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.262 |
-0.188 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.063 |
-0.183 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.494 |
-0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.229 |
-0.171 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.524 |
0.165 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.262 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.262 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.262 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.262 |
0.152 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.854 |
0.150 |
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 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.794 |
0.145 |
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 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.296 |
-0.130 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.174 |
0.127 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.117 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.196 |
0.115 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.196 |
0.115 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.713 |
0.115 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.106 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.108 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.681 |
-0.106 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.174 |
0.103 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.586 |
-0.102 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.586 |
-0.102 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.942 |
0.102 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.702 |
0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.118 |
-0.097 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.169 |
0.093 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.857 |
0.092 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.988 |
-0.090 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.786 |
0.089 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.786 |
0.089 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.358 |
0.088 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.502 |
-0.087 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.117 |
0.087 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.143 |
0.086 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.750 |
0.082 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.167 |
-0.079 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.719 |
0.078 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.053 |
0.078 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.767 |
0.078 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.206 |
0.077 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.646 |
-0.076 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.646 |
-0.076 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.051 |
0.076 |
BC |
boron monocarbide |
rBC |
1.491 |
1.417 |
-0.074 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.613 |
-0.074 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.227 |
0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.715 |
0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.737 |
0.071 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.737 |
0.071 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.667 |
0.070 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.667 |
0.070 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.058 |
0.070 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.744 |
0.070 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.057 |
0.069 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.782 |
0.069 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.783 |
0.069 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.390 |
0.069 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.193 |
0.069 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.126 |
0.068 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.061 |
0.067 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.847 |
0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.418 |
-0.066 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.078 |
0.065 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.078 |
0.065 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.103 |
0.065 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.969 |
0.064 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.867 |
0.064 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.784 |
0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.532 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.744 |
0.062 |
BN |
boron nitride |
rBN |
1.325 |
1.264 |
-0.061 |
BN |
boron nitride |
rBN |
1.325 |
1.264 |
-0.061 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.971 |
0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.591 |
0.061 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.591 |
0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.591 |
0.061 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.196 |
0.060 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.196 |
0.060 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.598 |
0.059 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.267 |
0.058 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.643 |
0.058 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.258 |
-0.057 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.712 |
0.056 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.460 |
0.056 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.094 |
0.056 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.947 |
0.056 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.947 |
0.056 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.109 |
0.056 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.109 |
0.056 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.257 |
0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.586 |
0.056 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.109 |
0.056 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.109 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.585 |
0.055 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.408 |
0.055 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.834 |
0.055 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.109 |
0.055 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.109 |
0.055 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.109 |
0.055 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.109 |
0.055 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.525 |
0.055 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.525 |
0.055 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.524 |
0.055 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.194 |
0.054 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.111 |
0.054 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.256 |
0.054 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.929 |
0.054 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.110 |
0.054 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.217 |
0.053 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.968 |
0.053 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.096 |
0.053 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.073 |
0.053 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.681 |
0.053 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.681 |
0.053 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.193 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.273 |
0.053 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.182 |
0.052 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.041 |
0.052 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.216 |
0.052 |
C2H5I |
Ethyl iodide |
rCI |
2.151 |
2.203 |
0.052 |
S8 |
Octasulfur |
rSS |
2.059 |
2.110 |
0.051 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.840 |
0.050 |
237 molecules.