Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.416 |
2.329 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.929 |
1.469 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.567 |
-1.324 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.567 |
-1.324 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.193 |
0.889 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.819 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.873 |
0.718 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.850 |
0.695 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.850 |
0.695 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.792 |
-0.668 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.593 |
-0.507 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.681 |
0.475 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.090 |
-0.471 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.017 |
-0.443 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.178 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.066 |
-0.384 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.066 |
-0.384 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.066 |
-0.384 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.066 |
-0.384 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.465 |
0.353 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.053 |
-0.347 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.053 |
-0.347 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.053 |
-0.347 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.414 |
0.339 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.383 |
-0.266 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.966 |
0.265 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.127 |
0.229 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.265 |
0.225 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.991 |
-0.224 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.297 |
0.220 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.042 |
0.220 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.042 |
0.220 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.454 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.053 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.053 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.053 |
-0.207 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.389 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.518 |
0.198 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.515 |
0.198 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.029 |
-0.191 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.481 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.066 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.066 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.066 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.066 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.066 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.066 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.066 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.066 |
-0.174 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.091 |
0.174 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.073 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.053 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.053 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.053 |
-0.167 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.066 |
0.161 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.756 |
0.159 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.756 |
0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.512 |
0.153 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.391 |
0.153 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.506 |
0.152 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.506 |
0.152 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.641 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.231 |
0.133 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.231 |
0.133 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.566 |
0.129 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.393 |
0.123 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.778 |
0.123 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.711 |
0.117 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.610 |
-0.114 |
BC |
boron monocarbide |
rBC |
1.491 |
1.382 |
-0.109 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.782 |
0.109 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.782 |
0.109 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.112 |
0.109 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.112 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.943 |
-0.109 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.943 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.108 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.410 |
0.108 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.646 |
-0.099 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.074 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.169 |
0.091 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.169 |
0.091 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.125 |
-0.090 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.500 |
-0.090 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.978 |
0.089 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.978 |
0.089 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.411 |
0.089 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.411 |
0.089 |
ONNO |
NO dimer |
rNN |
2.236 |
2.149 |
-0.087 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.684 |
0.086 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.994 |
-0.084 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.379 |
-0.084 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.379 |
-0.084 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.131 |
-0.082 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.996 |
-0.082 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.080 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.080 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.821 |
-0.079 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.821 |
-0.079 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.044 |
0.077 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.407 |
-0.077 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.715 |
0.076 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.171 |
-0.075 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.741 |
0.074 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.938 |
0.074 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.553 |
0.072 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.188 |
0.072 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.188 |
0.072 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.674 |
0.071 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.210 |
0.070 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.323 |
0.070 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.618 |
-0.070 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.909 |
0.069 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.246 |
-0.069 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.331 |
-0.069 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.686 |
0.067 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.275 |
0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.985 |
-0.066 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.517 |
-0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.436 |
-0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.756 |
0.060 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.756 |
0.060 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.201 |
-0.059 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.658 |
0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.492 |
-0.058 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.033 |
0.058 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.482 |
0.058 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.482 |
0.058 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.033 |
0.058 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.701 |
0.058 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.672 |
0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.167 |
0.056 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.585 |
0.055 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.220 |
0.054 |
KH |
Potassium hydride |
rKH |
2.243 |
2.296 |
0.054 |
KH |
Potassium hydride |
rKH |
2.243 |
2.296 |
0.054 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.678 |
0.053 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.678 |
0.053 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.523 |
-0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.553 |
0.053 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.693 |
0.052 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.658 |
0.052 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.658 |
0.052 |
BH |
Boron monohydride |
rBH |
1.232 |
1.181 |
-0.052 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.740 |
0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.377 |
-0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.377 |
-0.051 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.590 |
0.051 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.130 |
-0.051 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.251 |
0.051 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.130 |
-0.051 |
C4N2 |
2-Butynedinitrile |
rCN |
1.140 |
1.190 |
0.050 |
230 molecules.