Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.415 |
2.328 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.589 |
2.129 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.253 |
0.777 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.825 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.870 |
0.715 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.511 |
0.620 |
ONNO |
NO dimer |
rNN |
2.236 |
1.692 |
-0.544 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.661 |
0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.016 |
-0.444 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.129 |
0.371 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.512 |
0.357 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.425 |
0.350 |
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 |
1.404 |
0.305 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.825 |
0.297 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.974 |
0.273 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.976 |
-0.239 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.279 |
0.239 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.310 |
0.234 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.121 |
0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.489 |
-0.179 |
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 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.090 |
0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.077 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
0.161 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.715 |
-0.149 |
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 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.235 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.095 |
-0.118 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.714 |
0.117 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.714 |
0.117 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.100 |
-0.115 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.575 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.206 |
0.109 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.676 |
-0.106 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.425 |
0.105 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.685 |
-0.102 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.455 |
0.101 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.099 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
BC |
boron monocarbide |
rBC |
1.491 |
1.393 |
-0.098 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.988 |
-0.089 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.076 |
-0.079 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.512 |
-0.077 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.668 |
0.074 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.004 |
-0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.355 |
-0.069 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.355 |
-0.069 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.069 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.069 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.854 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.252 |
-0.063 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.952 |
0.063 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.952 |
0.063 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.882 |
0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.453 |
-0.059 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.453 |
-0.059 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.409 |
-0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.309 |
0.056 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.084 |
-0.054 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.084 |
-0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.303 |
-0.053 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.720 |
0.052 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.369 |
0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.377 |
-0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.377 |
-0.051 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.666 |
0.050 |
142 molecules.