Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.198 |
3.113 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.400 |
2.313 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.250 |
0.774 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.716 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.716 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.851 |
0.696 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.754 |
0.656 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.667 |
0.460 |
ONNO |
NO dimer |
rNN |
2.236 |
1.784 |
-0.453 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.011 |
-0.449 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.499 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.497 |
0.404 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.486 |
0.356 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.486 |
0.356 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.510 |
0.355 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.416 |
0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.080 |
-0.320 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.080 |
-0.320 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.080 |
-0.320 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.577 |
-0.313 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.011 |
0.253 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.967 |
-0.248 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.239 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.278 |
0.238 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.112 |
0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.465 |
-0.203 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.499 |
0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.080 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.080 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.080 |
-0.180 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.492 |
0.172 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.522 |
0.163 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.076 |
0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.080 |
-0.140 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.080 |
-0.140 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.080 |
-0.140 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.731 |
0.134 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.731 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.093 |
-0.123 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.108 |
-0.108 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.591 |
-0.097 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.409 |
-0.075 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.352 |
-0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.196 |
0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.066 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.065 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.487 |
-0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.727 |
0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.505 |
0.057 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.099 |
-0.056 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.261 |
-0.054 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.727 |
0.054 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.302 |
-0.054 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.134 |
0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.088 |
-0.050 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.640 |
0.050 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
112 molecules.