Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H4N2 |
Succinonitrile |
rCN |
1.161 |
4.831 |
3.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
4.305 |
2.954 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.332 |
4.025 |
2.693 |
C4H4N2 |
Succinonitrile |
rCN |
1.161 |
3.826 |
2.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.407 |
2.320 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.360 |
3.258 |
1.898 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.845 |
1.875 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.293 |
1.761 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.417 |
3.162 |
1.745 |
C3H4N2 |
1H-Pyrazole |
rNH |
1.002 |
2.744 |
1.742 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
4.288 |
1.615 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.422 |
1.305 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
2.122 |
1.039 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.964 |
-1.019 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.374 |
2.268 |
0.894 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.252 |
0.776 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.821 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.729 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.729 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.728 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.839 |
0.722 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.165 |
0.719 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.872 |
0.717 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.771 |
0.673 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.160 |
0.576 |
HCP+ |
Phosphaethyne cation |
rCP |
1.601 |
1.079 |
-0.523 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.088 |
-0.473 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.088 |
-0.473 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.005 |
-0.455 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.005 |
-0.455 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.596 |
0.441 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.595 |
0.440 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.506 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.471 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.416 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.538 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.085 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.085 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.085 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.085 |
-0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
ONNO |
NO dimer |
rNN |
2.236 |
1.877 |
-0.359 |
ONNO |
NO dimer |
rNN |
2.236 |
1.877 |
-0.359 |
ONNO |
NO dimer |
rNN |
2.236 |
1.877 |
-0.359 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.487 |
0.357 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.457 |
0.346 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.456 |
0.345 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.417 |
0.342 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.363 |
-0.338 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
1.407 |
0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.152 |
0.317 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.010 |
0.309 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
C2H3N3 |
1H-1,2,4-Triazole |
rCH |
1.054 |
1.322 |
0.268 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
1.345 |
0.263 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.974 |
-0.241 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.279 |
0.239 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.313 |
0.237 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.313 |
0.237 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.990 |
0.232 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.990 |
0.232 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.127 |
0.229 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.368 |
-0.222 |
ONNO |
NO dimer |
rNN |
2.236 |
2.019 |
-0.217 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.485 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.455 |
-0.213 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.256 |
0.210 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.487 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.094 |
0.177 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.070 |
-0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.085 |
-0.165 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.085 |
-0.165 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.085 |
-0.165 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.085 |
-0.165 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.523 |
0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
0.161 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.754 |
0.157 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.754 |
0.157 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.754 |
0.157 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.754 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.085 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.085 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.085 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.085 |
-0.155 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.471 |
0.151 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.471 |
0.151 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.661 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.210 |
0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.210 |
0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.111 |
C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.460 |
0.111 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.411 |
0.108 |
CH3COCH3 |
Acetone |
rCO |
1.214 |
1.320 |
0.106 |
C2H4 |
Ethylene |
rCC |
1.339 |
1.444 |
0.105 |
C6H12O |
hexanal |
rCC |
1.420 |
1.524 |
0.104 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.100 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.957 |
-0.094 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.991 |
-0.086 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.606 |
-0.082 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.606 |
-0.082 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.207 |
0.078 |
C6H12O |
hexanal |
rCC |
1.596 |
1.519 |
-0.077 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.408 |
-0.076 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.620 |
-0.076 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
BC |
boron monocarbide |
rBC |
1.491 |
1.416 |
-0.075 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.511 |
-0.069 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.855 |
0.067 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.665 |
0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.658 |
-0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.251 |
-0.064 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.118 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.340 |
-0.060 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.120 |
-0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.948 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.754 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.754 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.754 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.754 |
0.057 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.062 |
-0.057 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.083 |
-0.055 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.690 |
-0.053 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.695 |
0.052 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.695 |
0.052 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.892 |
0.052 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.719 |
0.051 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.303 |
0.051 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.303 |
0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
193 molecules.