Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.211 |
3.126 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.410 |
2.323 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.957 |
-1.026 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.168 |
0.865 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.253 |
0.777 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.823 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.723 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.723 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.859 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.677 |
0.470 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.093 |
-0.468 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.011 |
-0.449 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.011 |
-0.449 |
ONNO |
NO dimer |
rNN |
2.236 |
1.790 |
-0.447 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.501 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.540 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.554 |
0.399 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.072 |
-0.378 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.072 |
-0.378 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.072 |
-0.378 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.072 |
-0.378 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.458 |
0.347 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.416 |
0.341 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.028 |
0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.075 |
-0.325 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.075 |
-0.325 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.075 |
-0.325 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.398 |
0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.823 |
0.295 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.597 |
0.277 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.032 |
0.274 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.965 |
-0.250 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.215 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.215 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.215 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.215 |
-0.235 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.310 |
0.233 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.271 |
0.231 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.667 |
-0.224 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.667 |
-0.224 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.121 |
0.223 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.480 |
-0.221 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.480 |
-0.221 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.464 |
-0.204 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.019 |
0.197 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.019 |
0.197 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.497 |
0.197 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.049 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.075 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.075 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.075 |
-0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.072 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.072 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.072 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.072 |
-0.178 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.072 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.072 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.072 |
-0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.072 |
-0.168 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.078 |
0.161 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.516 |
0.157 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.465 |
0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.075 |
-0.145 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.075 |
-0.145 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.075 |
-0.145 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.734 |
0.137 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.734 |
0.137 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.086 |
-0.129 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.469 |
-0.121 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.469 |
-0.121 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.553 |
0.117 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.115 |
0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.113 |
0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.677 |
-0.109 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.411 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.994 |
-0.106 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.215 |
0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.215 |
0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.215 |
0.105 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.215 |
0.105 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.977 |
-0.101 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.368 |
0.098 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.554 |
-0.095 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.629 |
-0.095 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.554 |
0.094 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.683 |
0.089 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.602 |
-0.086 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.341 |
-0.085 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.641 |
-0.081 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.208 |
0.080 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.665 |
-0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.513 |
-0.076 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.410 |
-0.074 |
BC |
boron monocarbide |
rBC |
1.491 |
1.420 |
-0.071 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.742 |
0.069 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.741 |
0.068 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.522 |
-0.068 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.522 |
-0.068 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.310 |
0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.310 |
0.067 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.734 |
0.066 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.146 |
0.065 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.970 |
0.065 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.515 |
-0.065 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.030 |
0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.141 |
0.061 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.343 |
-0.057 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.654 |
0.056 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.520 |
-0.056 |
BN |
boron nitride |
rBN |
1.325 |
1.270 |
-0.055 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.184 |
0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.644 |
0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.998 |
-0.053 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.459 |
-0.053 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.756 |
0.051 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.306 |
-0.050 |
176 molecules.