Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.205 |
3.120 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.408 |
2.321 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.829 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.880 |
0.725 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.012 |
-0.448 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.662 |
-0.438 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.503 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.561 |
0.406 |
ONNO |
NO dimer |
rNN |
2.236 |
1.831 |
-0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.576 |
-0.315 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.009 |
0.251 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.571 |
0.251 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.966 |
-0.250 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.317 |
0.240 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.271 |
0.231 |
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 |
1.464 |
-0.204 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.503 |
0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.095 |
0.178 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.168 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.168 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.077 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.518 |
0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.300 |
-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 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.092 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.119 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.385 |
0.115 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.014 |
0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.106 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.199 |
0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.199 |
0.102 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.804 |
0.100 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.601 |
-0.087 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.081 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.839 |
0.074 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.413 |
-0.071 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.519 |
-0.071 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.199 |
0.070 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.672 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.068 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.305 |
0.062 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.733 |
0.060 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.727 |
0.059 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.507 |
0.059 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.138 |
0.058 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.082 |
0.052 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.263 |
-0.052 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.304 |
-0.052 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.734 |
-0.051 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.303 |
0.050 |
123 molecules.