Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.214 |
3.129 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.222 |
1.762 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.552 |
-1.338 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.552 |
-1.338 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.198 |
0.894 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.724 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.724 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.818 |
0.723 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.870 |
0.715 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.795 |
-0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.810 |
0.655 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.808 |
0.653 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.679 |
0.472 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.020 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.045 |
-0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.045 |
-0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.045 |
-0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.045 |
-0.405 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.050 |
-0.350 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.050 |
-0.350 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.050 |
-0.350 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.414 |
0.339 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.418 |
0.319 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.052 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.818 |
0.290 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.385 |
-0.264 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.193 |
-0.257 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.193 |
-0.257 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.193 |
-0.257 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.193 |
-0.257 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.950 |
0.249 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.468 |
-0.233 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.468 |
-0.233 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.127 |
0.229 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.988 |
-0.228 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.296 |
0.219 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.453 |
-0.215 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.050 |
-0.210 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.050 |
-0.210 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.050 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.045 |
-0.205 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.045 |
-0.205 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.045 |
-0.205 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.045 |
-0.205 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.520 |
0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.389 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.045 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.045 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.045 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.045 |
-0.195 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.480 |
-0.188 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.503 |
0.183 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.776 |
0.179 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.776 |
0.179 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.068 |
-0.178 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.092 |
0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.050 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.050 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.050 |
-0.170 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.074 |
-0.166 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.517 |
0.158 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.063 |
0.158 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.510 |
0.156 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.510 |
0.156 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.389 |
0.152 |
ONNO |
NO dimer |
rNN |
2.236 |
2.088 |
-0.148 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.118 |
0.142 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.645 |
-0.142 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.572 |
0.135 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.101 |
0.134 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.726 |
0.133 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.229 |
0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.229 |
0.131 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.431 |
0.129 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.395 |
0.125 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.712 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.104 |
-0.111 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.753 |
0.110 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.111 |
0.109 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.111 |
0.109 |
BC |
boron monocarbide |
rBC |
1.491 |
1.386 |
-0.105 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.777 |
0.104 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.777 |
0.104 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.272 |
0.100 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.761 |
0.095 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.694 |
0.091 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.412 |
0.090 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.412 |
0.090 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.964 |
-0.088 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.964 |
-0.088 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.502 |
-0.087 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.990 |
-0.087 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.993 |
-0.085 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.193 |
0.083 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.193 |
0.083 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.193 |
0.083 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.193 |
0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.130 |
-0.083 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.903 |
0.082 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.971 |
0.082 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.971 |
0.082 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.819 |
-0.081 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.819 |
-0.081 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.404 |
-0.080 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.592 |
0.080 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.592 |
0.080 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.547 |
0.080 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.776 |
0.079 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.776 |
0.079 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.167 |
-0.079 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.290 |
0.078 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.611 |
-0.078 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.611 |
-0.078 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.153 |
0.074 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.152 |
0.073 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.672 |
0.072 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.617 |
-0.071 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.935 |
0.071 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.686 |
0.070 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.186 |
0.070 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.186 |
0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.246 |
-0.069 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.331 |
-0.069 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.781 |
0.068 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.549 |
0.068 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.549 |
0.068 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.549 |
0.068 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.549 |
0.068 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.320 |
0.068 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.942 |
0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.113 |
-0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.113 |
-0.067 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.573 |
0.066 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.273 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.045 |
-0.065 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.045 |
-0.065 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.045 |
-0.065 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.045 |
-0.065 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.592 |
0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.198 |
-0.062 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.702 |
0.061 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.699 |
0.059 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.643 |
0.058 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.080 |
-0.058 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.081 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.193 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.193 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.193 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.193 |
-0.057 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.197 |
0.057 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.480 |
0.056 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.480 |
0.056 |
KH |
Potassium hydride |
rKH |
2.243 |
2.296 |
0.054 |
KH |
Potassium hydride |
rKH |
2.243 |
2.296 |
0.054 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.522 |
-0.054 |
BH |
Boron monohydride |
rBH |
1.232 |
1.180 |
-0.052 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.507 |
0.051 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.026 |
0.051 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.507 |
0.051 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.026 |
0.051 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.590 |
0.051 |
221 molecules.