Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.214 |
3.129 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.421 |
2.334 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.171 |
0.868 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.257 |
0.781 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.069 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.069 |
0.726 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.867 |
0.712 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.547 |
0.657 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.534 |
-0.566 |
ONNO |
NO dimer |
rNN |
2.236 |
1.726 |
-0.510 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.660 |
0.454 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.024 |
-0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.500 |
0.370 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.507 |
0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.405 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.974 |
0.272 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.274 |
0.234 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.233 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.683 |
0.223 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.120 |
0.222 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.459 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.956 |
0.198 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.486 |
-0.182 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.089 |
0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.519 |
0.160 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.086 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.081 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.451 |
-0.138 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.043 |
0.138 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.449 |
0.131 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.734 |
-0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.780 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.217 |
0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.217 |
0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.434 |
0.114 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.669 |
-0.113 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.672 |
0.111 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.582 |
-0.106 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.100 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.099 |
0.097 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.099 |
0.097 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.461 |
0.097 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.095 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.527 |
0.090 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.168 |
0.089 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.168 |
0.089 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.699 |
-0.088 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.681 |
0.087 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.210 |
0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.272 |
0.081 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.075 |
-0.080 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.001 |
-0.077 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.075 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.075 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.651 |
-0.071 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.651 |
-0.071 |
BN |
boron nitride |
rBN |
1.325 |
1.254 |
-0.071 |
BN |
boron nitride |
rBN |
1.325 |
1.254 |
-0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.416 |
-0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.516 |
0.068 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.976 |
-0.067 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.074 |
-0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.525 |
-0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.525 |
-0.065 |
KH |
Potassium hydride |
rKH |
2.243 |
2.306 |
0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.254 |
-0.061 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.362 |
0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.313 |
0.060 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.452 |
-0.060 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.452 |
-0.060 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.408 |
-0.059 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.732 |
0.059 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.475 |
-0.055 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.802 |
0.052 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.384 |
-0.051 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.714 |
-0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.040 |
-0.050 |
149 molecules.