Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.195 |
3.110 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.421 |
2.334 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.957 |
-1.026 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.236 |
0.933 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.898 |
0.803 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.896 |
0.801 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.263 |
0.787 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.832 |
0.745 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.861 |
0.706 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.095 |
-0.466 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.525 |
0.455 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.629 |
-0.450 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.014 |
-0.446 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.014 |
-0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.530 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.530 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.553 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.572 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
ONNO |
NO dimer |
rNN |
2.236 |
1.837 |
-0.399 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.898 |
0.370 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.896 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.443 |
0.344 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.453 |
0.342 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.530 |
-0.290 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.359 |
0.282 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.017 |
0.259 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.960 |
-0.255 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.124 |
0.226 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.525 |
0.225 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.039 |
0.217 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.316 |
0.216 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.464 |
-0.204 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.199 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.199 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.199 |
-0.201 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.654 |
0.194 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.327 |
0.191 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.105 |
0.188 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.491 |
-0.177 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.645 |
0.176 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.495 |
0.174 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.059 |
0.170 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.450 |
0.169 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.585 |
0.154 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.234 |
0.153 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.069 |
0.152 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.229 |
0.148 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.507 |
0.148 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.447 |
0.146 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.073 |
-0.142 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.232 |
0.134 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.329 |
0.129 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.092 |
-0.124 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.667 |
0.122 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.153 |
0.120 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.830 |
-0.119 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.016 |
0.116 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.535 |
-0.114 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.237 |
0.108 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.736 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.108 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.917 |
0.102 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.879 |
0.094 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.870 |
0.093 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.654 |
0.093 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.686 |
0.092 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.691 |
0.091 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.502 |
0.088 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.051 |
0.087 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.293 |
0.085 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.292 |
0.085 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.292 |
0.085 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.695 |
0.084 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.412 |
0.082 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.289 |
0.081 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.587 |
0.080 |
IO |
Iodine monoxide |
rIO |
1.868 |
1.948 |
0.080 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.338 |
0.080 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.338 |
0.080 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.444 |
0.079 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.337 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.898 |
0.078 |
O3 |
Ozone |
rOO |
1.278 |
1.356 |
0.078 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.478 |
0.076 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.896 |
0.076 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.440 |
0.075 |
O3 |
Ozone |
rOO |
1.278 |
1.352 |
0.074 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.447 |
0.074 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.471 |
0.073 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.390 |
0.073 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.390 |
0.073 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.717 |
0.071 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.187 |
0.071 |
C4H5NO |
Isoxazole, 5-methyl- |
rNO |
1.403 |
1.473 |
0.070 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.979 |
0.069 |
C4H5NO |
3-Methylisoxazole |
rNO |
1.403 |
1.472 |
0.069 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.418 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.516 |
0.068 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.390 |
0.068 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.390 |
0.068 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.451 |
0.067 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.421 |
0.067 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.421 |
0.067 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.473 |
0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.656 |
0.066 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.739 |
0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.656 |
0.066 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.418 |
-0.066 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.739 |
0.066 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.396 |
0.066 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.824 |
0.065 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.473 |
0.065 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.415 |
0.065 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.453 |
0.065 |
NeH+ |
neon hydrogen cation |
rNeH |
0.991 |
1.055 |
0.064 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.489 |
0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.952 |
0.063 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.315 |
0.063 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.470 |
0.062 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.468 |
0.062 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.490 |
0.062 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.701 |
0.062 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.658 |
-0.061 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.658 |
-0.061 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.658 |
-0.061 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.658 |
-0.061 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.487 |
0.061 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.468 |
0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.199 |
-0.061 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.199 |
-0.061 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.199 |
-0.061 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.465 |
0.060 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.501 |
0.059 |
C6H5NH2 |
aniline |
rCN |
1.431 |
1.372 |
-0.059 |
BC |
boron monocarbide |
rBC |
1.491 |
1.432 |
-0.059 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.776 |
0.058 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.122 |
-0.058 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.375 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.033 |
0.058 |
C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.467 |
0.057 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.810 |
0.057 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.032 |
0.057 |
CH2N2 |
diazirine |
rCN |
1.482 |
1.539 |
0.057 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.431 |
-0.057 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.653 |
0.057 |
C3H6O |
Propylene oxide |
rCO |
1.436 |
1.492 |
0.056 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.464 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.456 |
0.056 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.279 |
0.056 |
C5H6 |
Propellane |
rCC |
1.596 |
1.651 |
0.055 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.260 |
-0.055 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.069 |
0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.475 |
0.054 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.475 |
0.054 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.523 |
0.053 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.067 |
0.053 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.350 |
0.053 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.659 |
0.052 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.072 |
0.052 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.275 |
0.052 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.080 |
0.051 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.080 |
0.051 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.437 |
-0.051 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.421 |
0.051 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.421 |
0.051 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.080 |
0.051 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.482 |
0.051 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.984 |
0.050 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.503 |
0.050 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.503 |
0.050 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
1.526 |
0.050 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.875 |
0.050 |
206 molecules.