Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
|
1.107 |
-0.423 |
5 |
13 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.224 |
-0.041 |
1 |
2 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
|
1.102 |
-0.024 |
3 |
7 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.756 |
-0.019 |
1 |
2 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.665 |
-0.008 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.124 |
-0.008 |
1 |
3 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.962 |
-0.007 |
1 |
3 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.110 |
-0.007 |
1 |
5 |
C4H8O2 |
Ethyl acetate |
rCH |
1.105 |
|
1.101 |
-0.004 |
1 |
7 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.594 |
-0.002 |
2 |
5 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.470 |
-0.001 |
1 |
2 |
C3F6 |
hexafluoropropene |
rCF |
1.329 |
±0.003 |
1.329 |
0.000 |
1 |
4 |
CrH |
Chromium hydride |
rHCr |
1.655 |
±0.001 |
1.655 |
0.000 |
1 |
2 |
C5H8 |
Ethenylcyclopropane |
rCH |
1.099 |
|
1.099 |
0.000 |
1 |
6 |
C10H8 |
Azulene |
rC:C |
1.414 |
|
1.415 |
0.001 |
7 |
9 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.510 |
0.001 |
2 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.105 |
0.002 |
1 |
6 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.475 |
|
1.477 |
0.002 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCC |
1.515 |
|
1.517 |
0.002 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
|
1.510 |
0.002 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.539 |
0.003 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.534 |
0.003 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.526 |
0.003 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.528 |
0.003 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.890 |
0.004 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.530 |
0.004 |
1 |
2 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.034 |
0.005 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.415 |
±0.005 |
1.420 |
0.005 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.206 |
0.006 |
1 |
5 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.337 |
0.006 |
1 |
2 |
C8H8 |
cubane |
rCH |
1.097 |
|
1.103 |
0.006 |
1 |
9 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
|
1.517 |
0.007 |
2 |
3 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.025 |
0.007 |
2 |
6 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.112 |
0.007 |
2 |
8 |
CH3CH2OH |
Ethanol |
rCH |
1.098 |
|
1.106 |
0.008 |
1 |
6 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.224 |
0.008 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.981 |
0.008 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.420 |
0.008 |
1 |
2 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.111 |
0.008 |
1 |
3 |
C10H8 |
Azulene |
rC:C |
1.398 |
|
1.407 |
0.009 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.105 |
0.009 |
1 |
5 |
C3H3NO |
Oxazole |
rCO |
1.370 |
±0.002 |
1.378 |
0.009 |
1 |
5 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
±0.010 |
1.100 |
0.009 |
3 |
9 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.099 |
0.009 |
1 |
3 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.363 |
0.009 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.405 |
±0.001 |
1.414 |
0.010 |
2 |
9 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
±0.001 |
1.421 |
0.010 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.095 |
0.010 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
±0.010 |
1.102 |
0.010 |
2 |
7 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.190 |
0.010 |
1 |
3 |
C3H3NO |
Oxazole |
rCO |
1.357 |
±0.003 |
1.368 |
0.010 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.101 |
0.011 |
1 |
4 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.107 |
0.011 |
1 |
5 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.504 |
0.011 |
2 |
3 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.508 |
0.011 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.104 |
0.011 |
4 |
8 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.094 |
0.011 |
1 |
4 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.106 |
0.012 |
1 |
4 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.332 |
0.012 |
1 |
3 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.128 |
0.012 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.166 |
0.012 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.106 |
0.012 |
4 |
10 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.103 |
0.012 |
1 |
3 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
±0.020 |
1.114 |
0.012 |
1 |
6 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.106 |
0.013 |
1 |
5 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.111 |
0.013 |
2 |
6 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.103 |
0.013 |
2 |
5 |
C10H8 |
naphthalene |
rC:C |
1.410 |
|
1.423 |
0.013 |
2 |
3 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.109 |
0.013 |
1 |
4 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.766 |
0.013 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.092 |
±0.007 |
1.105 |
0.013 |
4 |
11 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.803 |
0.013 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.095 |
0.013 |
2 |
5 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.334 |
0.013 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.185 |
0.014 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.266 |
0.014 |
1 |
2 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.097 |
0.014 |
1 |
4 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.272 |
0.014 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.129 |
0.014 |
3 |
10 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.091 |
|
1.105 |
0.014 |
2 |
5 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
1.029 |
0.014 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.238 |
0.014 |
1 |
2 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.105 |
0.014 |
1 |
6 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.723 |
0.014 |
1 |
3 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.080 |
0.015 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.222 |
0.015 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.129 |
0.015 |
1 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.099 |
±0.007 |
1.114 |
0.015 |
1 |
6 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.979 |
0.015 |
1 |
2 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.516 |
0.015 |
1 |
2 |
N3 |
azide radical |
rNN |
1.181 |
|
1.196 |
0.015 |
1 |
2 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.099 |
±0.001 |
1.114 |
0.015 |
2 |
6 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.106 |
0.015 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.078 |
0.015 |
1 |
3 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.100 |
0.015 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.973 |
0.015 |
1 |
2 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.016 |
0.015 |
3 |
6 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.131 |
0.016 |
1 |
2 |
HCCl |
Chloromethylene |
rCH |
1.119 |
±0.036 |
1.134 |
0.016 |
1 |
3 |
C10H8 |
Azulene |
rCH |
1.084 |
|
1.100 |
0.016 |
4 |
14 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.341 |
0.016 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.100 |
±0.003 |
1.116 |
0.016 |
3 |
8 |
C10H8 |
Azulene |
rCH |
1.080 |
|
1.095 |
0.016 |
9 |
17 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.092 |
|
1.108 |
0.016 |
3 |
6 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.108 |
0.016 |
1 |
5 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.491 |
0.016 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.103 |
0.016 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
±0.030 |
1.112 |
0.016 |
1 |
5 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.076 |
0.016 |
3 |
4 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.175 |
0.016 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.099 |
0.017 |
1 |
4 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.497 |
0.017 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.089 |
±0.008 |
1.106 |
0.017 |
4 |
10 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.103 |
0.017 |
2 |
5 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.105 |
0.017 |
1 |
6 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.092 |
0.017 |
2 |
6 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.222 |
0.017 |
1 |
2 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.179 |
0.017 |
2 |
3 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.344 |
0.017 |
1 |
2 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.220 |
0.017 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.146 |
0.017 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.934 |
0.017 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.073 |
±0.001 |
1.091 |
0.017 |
5 |
8 |
C3F6 |
hexafluoropropene |
rC=C |
1.329 |
±0.003 |
1.347 |
0.018 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.093 |
0.018 |
4 |
7 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.195 |
0.018 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.086 |
±0.010 |
1.104 |
0.018 |
1 |
5 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.019 |
0.018 |
3 |
5 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.116 |
0.018 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.088 |
|
1.106 |
0.018 |
1 |
5 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.110 |
0.018 |
1 |
3 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.100 |
0.018 |
1 |
3 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.553 |
0.019 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.107 |
0.019 |
4 |
6 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.085 |
±0.001 |
1.104 |
0.019 |
2 |
4 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.714 |
0.019 |
1 |
3 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.989 |
0.019 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.630 |
0.019 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.484 |
|
1.503 |
0.019 |
7 |
8 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.096 |
0.019 |
2 |
5 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.209 |
0.019 |
1 |
2 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
|
0.980 |
0.019 |
1 |
2 |
C10H8 |
Azulene |
rCH |
1.083 |
|
1.102 |
0.019 |
5 |
15 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.092 |
0.020 |
2 |
4 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.096 |
0.020 |
1 |
3 |
C10H8 |
Azulene |
rCH |
1.081 |
|
1.101 |
0.020 |
1 |
11 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
±0.010 |
1.098 |
0.020 |
3 |
8 |
C4H8O2 |
Ethyl acetate |
rC=O |
1.203 |
|
1.223 |
0.020 |
2 |
4 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.312 |
0.020 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.109 |
0.020 |
1 |
4 |
CSe2 |
Carbon diselenide |
rC=Se |
1.692 |
±0.000 |
1.713 |
0.020 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
|
1.366 |
0.021 |
2 |
3 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.992 |
0.021 |
1 |
3 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.114 |
0.021 |
1 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
±0.004 |
1.428 |
0.021 |
2 |
3 |
NH2CONH2 |
Urea |
rNH |
0.998 |
|
1.019 |
0.022 |
4 |
8 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.617 |
0.022 |
1 |
2 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.759 |
0.023 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.397 |
0.023 |
1 |
2 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.365 |
0.023 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.377 |
|
1.400 |
0.023 |
5 |
7 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.912 |
0.023 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.108 |
0.023 |
2 |
4 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.675 |
0.023 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.107 |
0.023 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.605 |
0.024 |
1 |
2 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.700 |
0.024 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.577 |
0.024 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.671 |
0.024 |
1 |
2 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.950 |
0.025 |
1 |
4 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.440 |
0.025 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.505 |
0.025 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.302 |
0.026 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.793 |
0.026 |
1 |
4 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.622 |
0.026 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.269 |
0.026 |
1 |
2 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
±0.003 |
1.722 |
0.026 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.960 |
0.026 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.502 |
0.026 |
1 |
3 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.487 |
0.027 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.086 |
|
1.113 |
0.027 |
2 |
8 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.502 |
0.027 |
1 |
3 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.768 |
0.027 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.370 |
0.027 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.448 |
0.027 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.749 |
0.027 |
1 |
2 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.371 |
0.027 |
2 |
3 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.302 |
0.027 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.476 |
0.028 |
1 |
2 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.359 |
0.028 |
1 |
2 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.519 |
0.028 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.389 |
0.029 |
1 |
2 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.149 |
0.029 |
1 |
2 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.371 |
0.030 |
1 |
2 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
|
1.534 |
0.030 |
2 |
3 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.381 |
0.030 |
1 |
4 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.337 |
0.030 |
1 |
2 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.957 |
0.031 |
1 |
2 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.360 |
0.031 |
1 |
3 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.542 |
0.032 |
1 |
2 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.925 |
0.032 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.455 |
0.033 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.347 |
0.033 |
1 |
2 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.468 |
0.033 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.548 |
0.033 |
1 |
3 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.300 |
0.033 |
1 |
2 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.266 |
0.033 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.179 |
0.033 |
2 |
4 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.103 |
0.034 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.495 |
0.034 |
1 |
4 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.598 |
0.034 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.722 |
0.034 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.081 |
0.034 |
1 |
3 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.559 |
0.034 |
1 |
3 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.532 |
0.035 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.623 |
0.035 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.496 |
0.036 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.766 |
0.036 |
1 |
2 |
HNO3 |
Nitric acid |
rNO |
1.406 |
|
1.443 |
0.037 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.288 |
0.037 |
1 |
2 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
|
1.873 |
0.039 |
2 |
3 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.117 |
0.039 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.205 |
0.039 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.664 |
0.039 |
1 |
2 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.197 |
0.040 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.061 |
0.040 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.758 |
0.040 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.560 |
0.040 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.651 |
0.040 |
1 |
2 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.053 |
0.041 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.941 |
0.041 |
1 |
2 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.632 |
0.042 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.213 |
0.042 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.740 |
0.043 |
1 |
3 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.685 |
0.046 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.975 |
0.046 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.550 |
0.046 |
1 |
2 |
GeBr4 |
Germanium tetrabromide |
rGeBr |
2.272 |
±0.001 |
2.319 |
0.047 |
1 |
2 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.655 |
0.048 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
2.003 |
0.048 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.825 |
0.048 |
1 |
4 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.329 |
0.048 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.185 |
0.049 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.809 |
0.050 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.025 |
0.050 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.474 |
0.050 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.941 |
0.052 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.041 |
0.053 |
1 |
2 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.563 |
0.054 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.516 |
0.054 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.105 |
0.055 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.830 |
0.055 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.684 |
0.056 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.220 |
0.056 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.532 |
0.057 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.069 |
0.057 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.723 |
0.057 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.091 |
0.058 |
1 |
4 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.789 |
0.058 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.795 |
0.059 |
1 |
2 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.951 |
0.059 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.805 |
0.060 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
|
1.637 |
0.060 |
1 |
5 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.157 |
0.062 |
1 |
2 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.529 |
0.062 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.543 |
0.062 |
1 |
2 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.918 |
0.063 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.125 |
0.063 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.948 |
0.063 |
2 |
3 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.718 |
0.064 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.778 |
0.064 |
1 |
3 |
F2SO |
Thionyl Fluoride |
rO=S |
1.413 |
±0.000 |
1.477 |
0.065 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.664 |
0.065 |
1 |
2 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.418 |
0.065 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.134 |
0.067 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.524 |
0.068 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.599 |
0.069 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
|
1.517 |
0.069 |
5 |
6 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.742 |
0.069 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.131 |
0.073 |
1 |
3 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
|
1.608 |
0.074 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.506 |
0.075 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.669 |
0.075 |
1 |
2 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.373 |
0.078 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.684 |
0.079 |
1 |
2 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.210 |
0.080 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.726 |
0.080 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
±0.003 |
1.677 |
0.081 |
1 |
3 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.660 |
0.081 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.673 |
0.082 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.635 |
0.090 |
1 |
4 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.174 |
0.093 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
±0.003 |
1.810 |
0.097 |
1 |
4 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
±0.003 |
1.636 |
0.097 |
1 |
5 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
±0.000 |
1.689 |
0.103 |
1 |
3 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
±0.004 |
1.736 |
0.133 |
1 |
3 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
±0.040 |
2.320 |
0.280 |
1 |
3 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.420 |
0.321 |
1 |
2 |
298 molecules.