Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.210 |
3.125 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.409 |
2.322 |
C3H3NO |
Oxazole |
rCH |
1.073 |
3.151 |
2.078 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.842 |
1.872 |
C3H3NO |
Oxazole |
rCC |
1.353 |
3.144 |
1.791 |
C5H8O |
Cyclopentanone |
rCH |
1.095 |
2.768 |
1.673 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.421 |
1.304 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.198 |
1.123 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.143 |
1.068 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.958 |
-1.025 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.454 |
0.897 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.181 |
0.878 |
C3H3NO |
Oxazole |
rCO |
1.357 |
2.235 |
0.878 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.253 |
0.777 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.718 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.161 |
0.715 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.846 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.756 |
0.658 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.669 |
0.462 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.611 |
0.456 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.610 |
0.455 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.275 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.061 |
-0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.061 |
-0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.061 |
-0.339 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.412 |
0.337 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C3H3NO |
Oxazole |
rCN |
1.395 |
1.075 |
-0.320 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.780 |
0.320 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.412 |
0.313 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.991 |
0.290 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.761 |
0.257 |
ONNO |
NO dimer |
rNN |
2.236 |
1.980 |
-0.256 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.138 |
0.248 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.138 |
0.248 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.203 |
-0.247 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.203 |
-0.247 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.203 |
-0.247 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.203 |
-0.247 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.275 |
0.235 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.306 |
0.229 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.474 |
-0.227 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.992 |
-0.223 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.116 |
0.218 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.459 |
-0.209 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.381 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.061 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.061 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.061 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.486 |
-0.182 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.087 |
0.170 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.078 |
-0.168 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.519 |
0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.061 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.061 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.061 |
-0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.745 |
0.149 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.745 |
0.149 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.642 |
-0.144 |
C5H8O |
Cyclopentanone |
rCO |
1.215 |
1.088 |
-0.127 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.218 |
0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.218 |
0.120 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.676 |
0.115 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.103 |
-0.113 |
BC |
boron monocarbide |
rBC |
1.491 |
1.385 |
-0.106 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.467 |
0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.987 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
C3H3NO |
Oxazole |
rCN |
1.292 |
1.388 |
0.097 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.203 |
0.093 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.203 |
0.093 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.203 |
0.093 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.203 |
0.093 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.497 |
-0.092 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.420 |
0.091 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.408 |
0.088 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.129 |
-0.087 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.601 |
-0.087 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.975 |
0.086 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.274 |
0.083 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.080 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.080 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.421 |
-0.076 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.170 |
-0.076 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.074 |
CF3CN |
Acetonitrile, trifluoro- |
rCN |
1.154 |
1.228 |
0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.419 |
-0.073 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.999 |
0.073 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.999 |
0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.670 |
0.072 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.829 |
-0.071 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.829 |
-0.071 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.510 |
-0.070 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.973 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.321 |
0.068 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.445 |
-0.067 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.164 |
0.064 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.852 |
0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.252 |
-0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.702 |
0.059 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.897 |
0.057 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.568 |
0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.806 |
0.056 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.580 |
-0.055 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.466 |
0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.029 |
-0.052 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.413 |
0.052 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.413 |
0.052 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.518 |
0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.553 |
0.051 |
196 molecules.