Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.204 |
3.119 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.051 |
3.091 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.461 |
2.369 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.400 |
2.313 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.744 |
1.653 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.488 |
1.410 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.339 |
1.237 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.088 |
0.992 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.166 |
0.863 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.247 |
0.771 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.814 |
0.719 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.811 |
0.716 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.706 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.706 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.049 |
0.705 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.049 |
0.705 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.829 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.771 |
0.673 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.078 |
0.650 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.925 |
0.588 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.527 |
-0.573 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.959 |
-0.543 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.006 |
-0.454 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.654 |
0.448 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.502 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.582 |
0.427 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.581 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.034 |
-0.416 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.034 |
-0.416 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.034 |
-0.416 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.034 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.043 |
-0.357 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.043 |
-0.357 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.043 |
-0.357 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.408 |
0.333 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.403 |
0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.110 |
0.288 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.110 |
0.288 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.814 |
0.286 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.811 |
0.283 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.176 |
-0.274 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.176 |
-0.274 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.176 |
-0.274 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.176 |
-0.274 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.960 |
0.258 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.974 |
-0.241 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
1.984 |
-0.236 |
ONNO |
NO dimer |
rNN |
2.236 |
2.003 |
-0.233 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.303 |
0.227 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.043 |
-0.217 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.043 |
-0.217 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.043 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.034 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.034 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.034 |
-0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.034 |
-0.216 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.453 |
-0.215 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.186 |
-0.214 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.379 |
-0.211 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.250 |
0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.034 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.034 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.034 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.034 |
-0.206 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.102 |
0.204 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.502 |
0.202 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.058 |
-0.188 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.481 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.043 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.043 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.043 |
-0.177 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.415 |
-0.174 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.069 |
-0.171 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.624 |
0.164 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.624 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.074 |
0.157 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.511 |
0.152 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.499 |
0.144 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.455 |
0.137 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.087 |
-0.128 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.617 |
-0.127 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.220 |
0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.220 |
0.122 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.409 |
-0.121 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.409 |
-0.121 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.938 |
-0.114 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.417 |
-0.113 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.417 |
-0.113 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.159 |
0.112 |
BC |
boron monocarbide |
rBC |
1.491 |
1.379 |
-0.112 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.670 |
0.109 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.782 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.109 |
-0.107 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.761 |
0.106 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.485 |
-0.104 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.586 |
-0.102 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.463 |
0.098 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.418 |
0.098 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.853 |
-0.096 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.000 |
0.095 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.368 |
-0.095 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.368 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.118 |
-0.095 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.984 |
-0.093 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.987 |
-0.091 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.521 |
0.084 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.086 |
0.084 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.086 |
0.084 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.995 |
-0.084 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.996 |
-0.083 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.098 |
-0.083 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.098 |
-0.083 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.430 |
-0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.680 |
-0.082 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.272 |
0.081 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.034 |
-0.076 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.034 |
-0.076 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.034 |
-0.076 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.034 |
-0.076 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.669 |
0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.409 |
-0.075 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.360 |
-0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.186 |
-0.074 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.176 |
-0.074 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.176 |
-0.074 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.176 |
-0.074 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.176 |
-0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.316 |
0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.316 |
0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.971 |
-0.072 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.655 |
-0.069 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.822 |
-0.067 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.822 |
-0.067 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.176 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.176 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.176 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.176 |
0.066 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.318 |
0.066 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.251 |
-0.064 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.176 |
-0.064 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.176 |
-0.064 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.176 |
-0.064 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.176 |
-0.064 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.487 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.489 |
-0.061 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.507 |
0.059 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.576 |
-0.059 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.370 |
-0.058 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.370 |
-0.058 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.296 |
-0.057 |
CH3SeH |
Methane selenol |
rCSe |
1.959 |
1.904 |
-0.055 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.083 |
-0.055 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.895 |
0.055 |
CBrCl3 |
Methane, bromotrichloro- |
rCBr |
1.944 |
1.891 |
-0.053 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.882 |
-0.052 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.353 |
0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCBr |
1.932 |
1.881 |
-0.051 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.599 |
-0.051 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.880 |
-0.050 |
195 molecules.