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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B3PW91/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.258 4.830
C12H8 biphenylene rCC 1.370 2.892 1.522
C12H8 biphenylene rCC 1.372 2.453 1.081
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.371 0.941
Al2 Aluminum diatomic rAlAl 2.701 3.168 0.467
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
C4H8O2 1,3-Dioxane rCH 1.095 1.440 0.345
Ne2 Neon dimer rNeNe 3.100 3.421 0.321
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.342 0.312
SOCl2 thionyl chloride rSCl 2.076 2.359 0.283
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.352 0.276
Cl2+ chlorine diatomic cation rClCl 1.892 2.149 0.258
HClO4 perchloric acid rOCl 1.641 1.892 0.251
HClO4 perchloric acid rOCl 1.404 1.642 0.238
CaCl calcium monochloride rClCa 2.437 2.672 0.236
ClFO3 Perchloryl fluoride rClO 1.400 1.630 0.230
SCl sulfur monochloride rSCl 1.975 2.205 0.230
SCl sulfur monochloride rSCl 1.975 2.205 0.230
OClO Chlorine dioxide rClO 1.470 1.699 0.229
ClFO3 Perchloryl fluoride rFCl 1.598 1.827 0.229
Cl2 Chlorine diatomic rClCl 1.988 2.216 0.228
Cl2 Chlorine diatomic rClCl 1.988 2.216 0.228
SSO Disulfur monoxide rSS 1.884 2.112 0.228
SCl2 Sulfur dichloride rSCl 2.014 2.237 0.223
SCl2 Sulfur dichloride rSCl 2.014 2.237 0.223
S2Cl2 Disulfur dichloride rSCl 2.057 2.280 0.223
S2Cl2 Disulfur dichloride rSS 1.931 2.153 0.222
HClO4 perchloric acid rOCl 1.414 1.635 0.221
H2S2 HSSH rSS 2.056 2.275 0.219
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.256 0.218
Cl3PO Phosphoryl chloride rPCl 1.989 2.206 0.217
P4 Phosphorus tetramer rPP 2.210 2.424 0.214
I2 Iodine diatomic rII 2.665 2.877 0.212
PCl phosphorus chloride rPCl 2.018 2.221 0.203
BrCl Bromine monochloride rClBr 2.136 2.335 0.199
S8 Octasulfur rSS 2.059 2.257 0.198
PCl5 Phosphorus pentachloride rPCl 2.020 2.217 0.197
NCl nitrogen monochloride rNCl 1.611 1.807 0.196
PCl3 Phosphorus trichloride rPCl 2.043 2.238 0.195
IBr Iodine monobromide rBrI 2.469 2.658 0.189
Mg2 Magnesium diatomic rMgMg 3.891 3.702 -0.189
Mg2 Magnesium diatomic rMgMg 3.891 3.702 -0.189
PCl phosphorus chloride rPCl 2.018 2.203 0.186
S2 Sulfur diatomic rSS 1.889 2.073 0.184
S2 Sulfur diatomic rSS 1.889 2.069 0.179
Br2 Bromine diatomic rBrBr 2.281 2.459 0.178
PBr3 Phosphorus tribromide rPBr 2.220 2.397 0.177
CCl carbon monochloride rCCl 1.649 1.825 0.175
Al2 Aluminum diatomic rAlAl 2.701 2.526 -0.175
CaH Calcium monohydride rHCa 2.003 2.173 0.170
CaH Calcium monohydride rHCa 2.003 2.173 0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
K2 Potassium dimer rKK 3.905 4.067 0.161
SiCl Clorosilylidyne rSiCl 2.061 2.222 0.161
CCl2 dichloromethylene rCCl 1.711 1.871 0.160
NCl nitrogen monochloride rNCl 1.611 1.769 0.159
CHF2Cl difluorochloromethane rCCl 1.747 1.906 0.159
C2H6O2S Dimethyl sulfone rSO 1.431 1.588 0.157
ClO Monochlorine monoxide rClO 1.596 1.752 0.156
ClO Monochlorine monoxide rClO 1.596 1.752 0.156
P2H4 H2PPH2 rPP 2.219 2.375 0.156
CH3COCl Acetyl Chloride rCCl 1.798 1.954 0.156
He2+ helium dimer cation rHeHe 1.081 1.235 0.154
SO3 Sulfur trioxide rSO 1.418 1.571 0.154
S2+ sulfur dimer cation rSS 1.825 1.977 0.152
As4 Arsenic tetramer rAsAs 2.435 2.585 0.150
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.634 0.149
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
SeS Selenium monosulfide rSSe 2.037 2.184 0.148
Si2 Silicon diatomic rSiSi 2.246 2.099 -0.147
SO2 Sulfur dioxide rSO 1.432 1.577 0.145
SO2F2 Sulfuryl fluoride rFS 1.530 1.675 0.145
H2SO4 Sulfuric acid rSO 1.574 1.718 0.144
SiCl2 Dichlorosilylene rSiCl 2.076 2.220 0.144
CH2FCl fluorochloromethane rCCl 1.762 1.906 0.144
SSO Disulfur monoxide rSO 1.456 1.600 0.143
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
Se2 Selenium diatomic rSeSe 2.166 2.309 0.143
KBr Potassium Bromide rKBr 2.821 2.963 0.142
H2SO4 Sulfuric acid rSO 1.422 1.563 0.141
SO2F2 Sulfuryl fluoride rOS 1.405 1.546 0.141
Se2 Selenium diatomic rSeSe 2.166 2.303 0.137
AlCl Aluminum monochloride rAlCl 2.130 2.267 0.137
SO Sulfur monoxide rSO 1.481 1.618 0.137
SO Sulfur monoxide rSO 1.481 1.618 0.137
F2SO Thionyl Fluoride rOS 1.413 1.549 0.136
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rSO 1.481 1.617 0.136
ClF3 Chlorine trifluoride rFCl 1.697 1.831 0.134
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.914 0.133
SiH3Cl chlorosilane rSiCl 2.051 2.183 0.133
HOCl hypochlorous acid rClO 1.691 1.821 0.130
SF4 Sulfur tetrafluoride rSF 1.545 1.675 0.130
FO2 Dioxygen monofluoride rOO 1.200 1.330 0.130
SiH2Cl2 dichlorosilane rSiCl 2.033 2.162 0.129
Cl2O Dichlorine monoxide rClO 1.696 1.822 0.126
LiO lithium oxide rLiO 1.688 1.562 -0.126
PS phosphorus sulfide rPS 1.900 2.025 0.125
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.876 0.124
SiHCl3 Trichlorosilane rSiCl 2.020 2.144 0.124
KCl Potassium Chloride rKCl 2.667 2.790 0.123
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
CaF Calcuium monofluoride rFCa 1.967 2.090 0.123
SOCl2 thionyl chloride rSO 1.443 1.566 0.123
F2SO Thionyl Fluoride rFS 1.585 1.708 0.122
SO2Cl2 Sulfuryl chloride rSO 1.443 1.565 0.122
CF2Cl2 difluorodichloromethane rCCl 1.744 1.866 0.122
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.911 0.121
PO- phosphorus monoxide anion rOP 1.540 1.660 0.120
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.899 0.119
SO Sulfur monoxide rOS 1.500 1.618 0.118
SO Sulfur monoxide rOS 1.500 1.618 0.118
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.921 0.118
SO Sulfur monoxide rOS 1.500 1.617 0.117
SO Sulfur monoxide rOS 1.500 1.617 0.117
SO Sulfur monoxide rOS 1.500 1.617 0.117
SO Sulfur monoxide rOS 1.500 1.617 0.117
SO+ sulfur monoxide cation rOS 1.424 1.541 0.117
BrO Bromine monoxide rOBr 1.718 1.833 0.115
Be2 Beryllium diatomic rBeBe 2.460 2.574 0.114
ClF Chlorine monofluoride rFCl 1.628 1.742 0.114
PO2 Phosphorus dioxide rPO 1.467 1.580 0.114
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.912 0.113
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.131 0.112
C2H4S Thiirane rCS 1.815 1.926 0.111
CH3CH2Cl Ethyl chloride rCCl 1.789 1.900 0.111
CO Carbon monoxide rCO 1.128 1.239 0.110
CCl2O Phosgene rCCl 1.737 1.847 0.110
SF2 sulfur difluoride rSF 1.587 1.697 0.110
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.923 0.110
P2+ phosphorus dimer cation rPP 1.986 2.096 0.110
GeCl Germanium monochloride rClGe 2.164 2.272 0.109
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
PF+ phosphorus monofluoride cation rFP 1.500 1.608 0.108
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.901 0.107
CuO Copper Monoxide rCuO 1.724 1.617 -0.107
CH2Cl chloromethyl radical rCCl 1.691 1.798 0.107
CH2Cl chloromethyl radical rCCl 1.691 1.795 0.104
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.870 0.104
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.897 0.104
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
C2H6O2S Dimethyl sulfone rCS 1.777 1.880 0.103
Cu2 Copper dimer rCuCu 2.220 2.323 0.103
SF5Cl sulfur chloropentafluoride rFS 1.576 1.679 0.103
SF6 Sulfur Hexafluoride rSF 1.561 1.664 0.103
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.878 0.102
MgCl magnesium monochloride rMgCl 2.199 2.301 0.102
PCl5 Phosphorus pentachloride rPCl 2.214 2.315 0.101
BrF5 bromine pentafluoride rFBr 1.689 1.790 0.101
CH2CHCl Ethene, chloro- rCCl 1.726 1.827 0.101
AlCl3 Aluminum trichloride rAlCl 2.060 2.160 0.100
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.898 0.100
CH3Cl Methyl chloride rCCl 1.785 1.885 0.100
BrF3 Bromine trifluoride rFBr 1.721 1.820 0.099
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.827 0.099
SF Monosulfur monofluoride rSF 1.599 1.697 0.098
PO Phosphorus monoxide rPO 1.476 1.573 0.097
Cl3PO Phosphoryl chloride rPO 1.455 1.552 0.097
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.814 0.096
C6H5Cl chlorobenzene rCCl 1.725 1.821 0.096
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.831 0.096
CH3CH2O Ethoxy radical rCC 1.521 1.426 -0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.509 0.095
C12H8 biphenylene rCC 1.432 1.526 0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
C12H8 biphenylene rCC 1.524 1.432 -0.092
NaLi lithium sodium rLiNa 2.889 2.981 0.092
CuH Copper monohydride rHCu 1.463 1.371 -0.091
CuH Copper monohydride rHCu 1.463 1.371 -0.091
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.895 0.091
F3PO Phosphoryl fluoride rPO 1.436 1.527 0.091
KH Potassium hydride rHK 2.243 2.333 0.091
SiS silicon monosulfide rSiS 1.929 2.020 0.091
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.801 0.091
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.906 0.090
F3PO Phosphoryl fluoride rPF 1.524 1.614 0.090
OH- hydroxide anion rOH 0.964 1.054 0.090
C2Cl2 dichloroacetylene rCCl 1.612 1.701 0.089
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.852 0.089
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.856 0.089
O2 Oxygen diatomic rOO 1.208 1.296 0.088
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.853 0.088
ClNO Nitrosyl chloride rNCl 1.975 2.062 0.087
CaOH Calcium monohydroxide rOCa 1.976 2.063 0.087
C3H6S Thietane rCS 1.847 1.934 0.087
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.906 0.087
FNO3 Fluorine nitrate rNO 1.507 1.593 0.086
AlS Aluminum sulfide rAlS 2.029 2.115 0.086
CH3CH2SH ethanethiol rCS 1.820 1.906 0.086
PF3 Phosphorus trifluoride rPF 1.561 1.646 0.085
HO2 Hydroperoxy radical rOO 1.331 1.416 0.085
C3H7SH 1-Propanethiol rCS 1.820 1.905 0.085
CH3SCH3 Dimethyl sulfide rCS 1.802 1.887 0.085
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.892 0.085
NF3 Nitrogen trifluoride rNF 1.365 1.449 0.085
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.888 0.084
CH2Cl2 Methylene chloride rCCl 1.772 1.857 0.084
GaCl Gallium monochloride rClGa 2.202 2.286 0.084
BBr Boron monobromide rBBr 1.888 1.972 0.084
CH3NO3 Methyl nitrate rNO 1.402 1.486 0.084
Na2 Sodium diatomic rNaNa 3.079 3.163 0.084
C5H6S Thiophene, 3-methyl- rCS 1.714 1.797 0.083
GeCl2 Germanium dichloride rClGe 2.186 2.269 0.083
NO- nitric oxide anion rNO 1.258 1.340 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.881 0.082
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.799 0.082
O3 Ozone rOO 1.278 1.360 0.082
C4H4S Thiophene rCS 1.714 1.796 0.082
PF phosphorus monofluoride rPF 1.593 1.674 0.082
SF4 Sulfur tetrafluoride rSF 1.646 1.728 0.082
KF Potassium Fluoride rKF 2.171 2.253 0.082
CH3S thiomethoxy rCS 1.791 1.873 0.082
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.892 0.082
PF phosphorus monofluoride rPF 1.593 1.674 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
PF5 Phosphorus pentafluoride rPF 1.534 1.615 0.081
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.892 0.081
CHCl3 Chloroform rCCl 1.762 1.843 0.081
CHClCCl2 Trichloroethylene rCCl 1.714 1.795 0.081
BCl boron monochloride rBCl 1.719 1.799 0.080
CH3ONO Methyl nitrite rNO 1.398 1.477 0.079
LiCl lithium chloride rLiCl 2.021 2.099 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.467 0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.502 -0.078
CHClCCl2 Trichloroethylene rCCl 1.720 1.798 0.078
CH3SH Methanethiol rCS 1.818 1.895 0.077
C3H3NO Isoxazole rNO 1.399 1.476 0.077
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
C4H8S Thiophene, tetrahydro- rCS 1.835 1.910 0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.477 0.074
P2 Phosphorus diatomic rPP 1.893 1.968 0.074
P2 Phosphorus diatomic rPP 1.893 1.968 0.074
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.481 0.074
CCl4 Carbon tetrachloride rCCl 1.767 1.841 0.074
C4H5NO 3-Methylisoxazole rNO 1.403 1.476 0.073
HNO3 Nitric acid rNO 1.406 1.479 0.073
BrF Bromine monofluoride rFBr 1.759 1.832 0.073
NaOH sodium hydroxide rNaO 1.950 1.878 -0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
N2F2 (Z)-Difluorodiazene rNF 1.384 1.456 0.072
FO Oxygen monofluoride rFO 1.354 1.424 0.070
HPO HPO rPO 1.512 1.582 0.070
GaF Gallium monofluoride rFGa 1.774 1.705 -0.069
MgS magnesium sulfide rMgS 2.143 2.211 0.068
CHClCCl2 Trichloroethylene rCCl 1.712 1.780 0.068
BrF3 Bromine trifluoride rFBr 1.810 1.878 0.068
H2O3 Hydrogen trioxide rOO 1.428 1.496 0.068
C2H4O Ethylene oxide rCO 1.425 1.493 0.068
HOBr Hypobromous acid rBrO 1.834 1.902 0.068
HOBr Hypobromous acid rBrO 1.834 1.902 0.068
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CH3CHNOH Acetaldoxime rNO 1.408 1.475 0.067
NS+ nitrogen sulfide cation rNS 1.440 1.507 0.067
AlN Aluminum nitride rNAl 1.786 1.720 -0.067
MgCl2 Magnesium dichloride rMgCl 2.180 2.246 0.066
SeO Selenium monoxide rSeO 1.639 1.706 0.066
SiH3F monofluorosilane rSiF 1.595 1.660 0.066
SeO Selenium monoxide rSeO 1.639 1.705 0.066
B2 Boron diatomic rBB 1.590 1.656 0.065
SiO Silicon monoxide rSiO 1.510 1.575 0.065
HNO2 Nitrous acid rNO 1.442 1.507 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
AlN Aluminum nitride rNAl 1.786 1.851 0.065
ClCN chlorocyanogen rCCl 1.629 1.694 0.065
C2Cl4 Tetrachloroethylene rCCl 1.718 1.783 0.065
NF nitrogen fluoride rNF 1.317 1.380 0.063
F2O Difluorine monoxide rFO 1.405 1.468 0.063
SiF2 Silicon difluoride rFSi 1.590 1.653 0.063
CF3Br Bromotrifluoromethane rCBr 1.923 1.986 0.063
SiF silicon monofluoride rSiF 1.604 1.667 0.063
C3H8O2 1,3-Propanediol rCO 1.410 1.472 0.062
C3H6O Propylene oxide rCO 1.436 1.497 0.061
BrF5 bromine pentafluoride rFBr 1.774 1.834 0.060
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.481 0.060
NaBr Sodium Bromide rNaBr 2.502 2.562 0.060
HPO HPO rPH 1.433 1.493 0.060
PF5 Phosphorus pentafluoride rPF 1.577 1.637 0.060
HN3 hydrogen azide rNH 0.975 1.034 0.059
PN Phosphorus mononitride rPN 1.491 1.550 0.059
CH3PH2 Methyl phosphine rCP 1.858 1.917 0.059
SeO2 Selenium dioxide rSeO 1.607 1.665 0.058
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.281 0.058
CH3I methyl iodide rCI 2.136 2.193 0.058
LiBr Lithium Bromide rLiBr 2.170 2.228 0.058
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.906 0.057
BC boron monocarbide rBC 1.491 1.434 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
F3NO Nitrogen trifluoride oxide rNF 1.431 1.488 0.057
C6H5NH2 aniline rCN 1.431 1.374 -0.057
CS carbon monosulfide rCS 1.535 1.592 0.057
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.873 -0.057
CH3Br methyl bromide rCBr 1.934 1.991 0.057
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.498 0.056
CF2 Difluoromethylene rCF 1.297 1.353 0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.874 -0.056
C3H6O Oxetane rCO 1.446 1.502 0.056
C6H5NO2 Nitrobenzene rNO 1.223 1.278 0.055
SiF4 Silicon tetrafluoride rSiF 1.554 1.609 0.055
C4H6 1-Methylcyclopropene rCC 1.476 1.531 0.055
NF2 Difluoroamino radical rNF 1.370 1.425 0.055
As2 Arsenic diatomic rAsAs 2.103 2.157 0.054
HF+ hydrogen fluoride cation rHF 1.014 1.068 0.054
C3H8O2 Methane, dimethoxy- rCO 1.382 1.436 0.054
BeCl beryllium chloride rBeCl 1.797 1.850 0.053
NH2OH hydroxylamine rNO 1.453 1.506 0.053
AlH aluminum monohydride rAlH 1.648 1.701 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
CH3NO3 Methyl nitrate rNO 1.205 1.257 0.052
SiN Silicon nitride rSiN 1.575 1.627 0.052
CF2 Difluoromethylene rCF 1.297 1.349 0.052
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.484 0.052
CF Fluoromethylidyne rCF 1.276 1.327 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
HCF Fluoromethylene rCF 1.305 1.356 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
CH2Br2 dibromomethane rCBr 1.925 1.975 0.050
OH+ hydoxyl cation rHO 1.029 1.079 0.050
334 molecules.