Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.196 |
3.111 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.042 |
3.082 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.482 |
2.390 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.391 |
2.304 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.730 |
1.639 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.481 |
1.403 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.348 |
1.246 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.083 |
0.987 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.959 |
-0.932 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.245 |
0.769 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.065 |
0.721 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.065 |
0.721 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.814 |
0.719 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.812 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.710 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.054 |
0.710 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.710 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.710 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.830 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.074 |
0.646 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.945 |
0.608 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.524 |
-0.576 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.961 |
-0.541 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.004 |
-0.456 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.004 |
-0.456 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.004 |
-0.456 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.662 |
0.456 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.088 |
-0.442 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.589 |
0.434 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.589 |
0.434 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.084 |
-0.431 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.501 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.511 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.511 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.511 |
0.419 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.511 |
0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.040 |
-0.410 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.040 |
-0.410 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.040 |
-0.410 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.040 |
-0.410 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.492 |
0.399 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.484 |
0.354 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.049 |
-0.351 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.049 |
-0.351 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.049 |
-0.351 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.481 |
0.351 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.371 |
-0.330 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.405 |
0.330 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.511 |
-0.309 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.511 |
-0.309 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.407 |
0.308 |
ONNO |
NO dimer |
rNN |
2.236 |
1.947 |
-0.289 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.987 |
0.286 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.814 |
0.286 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.812 |
0.284 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.182 |
-0.268 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.182 |
-0.268 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.182 |
-0.268 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.182 |
-0.268 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.958 |
0.257 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.973 |
-0.243 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.462 |
-0.239 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.299 |
0.222 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.261 |
0.221 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.449 |
-0.219 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.375 |
-0.215 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.049 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.049 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.049 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.189 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.040 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.040 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.040 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.040 |
-0.210 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.105 |
0.207 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.040 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.040 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.040 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.040 |
-0.200 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.480 |
-0.188 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.062 |
-0.184 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.064 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.049 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.049 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.049 |
-0.171 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.077 |
0.160 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.634 |
-0.152 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.511 |
0.152 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.089 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.115 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.674 |
0.113 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.156 |
0.110 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.466 |
0.101 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.491 |
-0.098 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.595 |
-0.092 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.334 |
-0.092 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.987 |
-0.090 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.989 |
-0.088 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.097 |
-0.084 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.097 |
-0.084 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.403 |
0.083 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.273 |
0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.680 |
-0.082 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.416 |
-0.081 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.509 |
-0.081 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.405 |
-0.079 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.682 |
-0.076 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.012 |
-0.074 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.182 |
0.072 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.182 |
0.072 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.182 |
0.072 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.182 |
0.072 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.971 |
-0.072 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.441 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.189 |
-0.071 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.040 |
-0.070 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.040 |
-0.070 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.040 |
-0.070 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.040 |
-0.070 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.773 |
0.069 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.182 |
-0.068 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.182 |
-0.068 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.182 |
-0.068 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.182 |
-0.068 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.483 |
-0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.310 |
0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.310 |
0.067 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.248 |
-0.067 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.484 |
-0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.680 |
-0.063 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.680 |
-0.063 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.075 |
-0.063 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.368 |
-0.060 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.368 |
-0.060 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.716 |
-0.060 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.575 |
-0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.311 |
0.059 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.182 |
-0.058 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.182 |
-0.058 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.182 |
-0.058 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.182 |
-0.058 |
BH |
Boron monohydride |
rBH |
1.232 |
1.175 |
-0.057 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.295 |
-0.055 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.034 |
-0.054 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.502 |
0.054 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.711 |
-0.054 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.669 |
-0.053 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.038 |
-0.052 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.891 |
0.051 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.694 |
0.051 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.562 |
0.050 |
182 molecules.