Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
|
1.537 |
-0.039 |
11 |
15 |
C6H5OCH3 |
Anisole |
rCO |
1.399 |
|
1.368 |
-0.031 |
1 |
7 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
±0.003 |
1.485 |
-0.031 |
4 |
5 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
|
1.531 |
-0.029 |
3 |
5 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.390 |
-0.022 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.536 |
|
1.516 |
-0.020 |
1 |
5 |
C6H5OCH3 |
Anisole |
rCO |
1.433 |
|
1.415 |
-0.018 |
7 |
8 |
C7H16 |
heptane |
rCH |
1.121 |
±0.007 |
1.105 |
-0.016 |
1 |
8 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.116 |
-0.016 |
1 |
3 |
C5H10 |
2-Pentene, (Z)- |
rCC |
1.561 |
|
1.545 |
-0.016 |
1 |
5 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCH |
1.112 |
|
1.098 |
-0.014 |
1 |
5 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
|
1.384 |
-0.014 |
2 |
6 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.472 |
|
1.458 |
-0.014 |
6 |
8 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.105 |
-0.012 |
1 |
5 |
Si(CH3)4 |
tetramethylsilane |
rCH |
1.115 |
±7.000 |
1.103 |
-0.012 |
2 |
6 |
C3H8O2 |
1,3-Propanediol |
rOH |
0.980 |
|
0.968 |
-0.012 |
6 |
8 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.959 |
-0.010 |
1 |
3 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
|
1.552 |
-0.009 |
1 |
2 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rCH |
1.104 |
|
1.096 |
-0.008 |
1 |
7 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
|
1.398 |
-0.007 |
1 |
2 |
HNO3 |
Nitric acid |
rNO |
1.406 |
|
1.399 |
-0.007 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCH |
1.105 |
|
1.098 |
-0.007 |
2 |
5 |
N(CH3)3 |
Trimethylamine |
rCH |
1.109 |
|
1.102 |
-0.007 |
2 |
8 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.348 |
-0.006 |
1 |
2 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.514 |
|
1.508 |
-0.006 |
3 |
9 |
CH2FCl |
fluorochloromethane |
rCF |
1.370 |
±0.001 |
1.365 |
-0.005 |
1 |
2 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.415 |
|
1.410 |
-0.005 |
3 |
4 |
C6H12 |
(E)-3-methylpent-2-ene |
rCC |
1.551 |
|
1.546 |
-0.005 |
9 |
12 |
C4H4N2 |
1,3-Diazine |
rC:N |
1.350 |
|
1.345 |
-0.005 |
3 |
5 |
CHF2Cl |
difluorochloromethane |
rCF |
1.350 |
±0.010 |
1.346 |
-0.004 |
1 |
4 |
C2H5F |
fluoroethane |
rCF |
1.398 |
±0.007 |
1.395 |
-0.003 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.101 |
-0.002 |
1 |
6 |
C4H5NO |
3-Methylisoxazole |
rCC |
1.514 |
|
1.511 |
-0.002 |
1 |
8 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.530 |
|
1.528 |
-0.002 |
1 |
3 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.328 |
-0.002 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.198 |
-0.002 |
1 |
5 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.217 |
|
1.216 |
-0.001 |
2 |
5 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.518 |
|
1.517 |
-0.001 |
3 |
7 |
CH3ONO |
Methyl nitrite |
rCO |
1.437 |
|
1.436 |
-0.001 |
1 |
2 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.470 |
-0.001 |
1 |
2 |
CH3ONO |
Methyl nitrite |
rCH |
1.102 |
|
1.102 |
0.000 |
1 |
4 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
±0.001 |
1.411 |
0.000 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCC |
1.531 |
|
1.531 |
0.000 |
1 |
2 |
CFCl3 |
Trichloromonofluoromethane |
rCF |
1.345 |
±0.003 |
1.345 |
0.000 |
1 |
2 |
C4H5NO |
Isoxazole, 5-methyl- |
rCC |
1.505 |
|
1.505 |
0.000 |
1 |
5 |
C8H8 |
cubane |
rCH |
1.097 |
|
1.098 |
0.001 |
1 |
9 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.106 |
0.001 |
2 |
8 |
CH3OCHO |
methyl formate |
rCO |
1.437 |
|
1.438 |
0.001 |
1 |
2 |
D2 |
Deuterium diatomic |
rDD |
0.742 |
|
0.743 |
0.001 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
rC#C |
1.246 |
±0.030 |
1.247 |
0.001 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.743 |
0.001 |
1 |
2 |
HD |
Deuterium hydride |
rDH |
0.741 |
|
0.743 |
0.001 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.090 |
|
1.092 |
0.002 |
1 |
4 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.975 |
0.002 |
1 |
2 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.416 |
|
1.418 |
0.002 |
1 |
5 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
|
1.404 |
0.002 |
1 |
4 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.020 |
0.002 |
2 |
6 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
|
1.515 |
0.002 |
9 |
10 |
CH2NN |
diazomethane |
rC=N |
1.300 |
|
1.303 |
0.003 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.098 |
|
1.102 |
0.004 |
1 |
6 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCH |
1.087 |
|
1.091 |
0.004 |
11 |
12 |
C6H12 |
Cyclohexane |
rCH |
1.101 |
|
1.105 |
0.004 |
1 |
7 |
CH3CH(CH3)CH3 |
Isobutane |
rCH |
1.100 |
|
1.104 |
0.004 |
3 |
6 |
C5H9N |
Pentanenitrile |
rCC |
1.478 |
|
1.482 |
0.004 |
4 |
6 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.335 |
0.004 |
1 |
2 |
C5H8 |
Cyclopentene |
rCC |
1.518 |
|
1.522 |
0.004 |
2 |
4 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.565 |
|
1.569 |
0.004 |
3 |
4 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.107 |
0.004 |
1 |
3 |
C4H4N2 |
1,3-Diazine |
rCH |
1.087 |
|
1.092 |
0.005 |
1 |
7 |
CH3NO3 |
Methyl nitrate |
rCH |
1.095 |
|
1.100 |
0.005 |
5 |
8 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.095 |
0.005 |
1 |
3 |
CH3NC |
methyl isocyanide |
rCN |
1.426 |
±0.003 |
1.431 |
0.005 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.097 |
|
1.102 |
0.005 |
5 |
6 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.101 |
0.005 |
1 |
5 |
C7H16 |
heptane |
rCC |
1.534 |
|
1.539 |
0.005 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.102 |
0.006 |
1 |
5 |
MgO |
magnesium oxide |
rMgO |
1.749 |
|
1.755 |
0.006 |
1 |
2 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.098 |
|
1.104 |
0.006 |
3 |
7 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
|
1.417 |
0.006 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.121 |
0.006 |
3 |
10 |
C2HF3 |
Trifluoroethylene |
rCF |
1.316 |
±0.011 |
1.322 |
0.006 |
1 |
3 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.096 |
0.006 |
1 |
4 |
C3H6O |
Propylene oxide |
rCC |
1.513 |
|
1.519 |
0.006 |
2 |
6 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
rCC |
1.508 |
|
1.514 |
0.006 |
2 |
6 |
CH3OCHO |
methyl formate |
rCH |
1.101 |
|
1.107 |
0.006 |
3 |
8 |
C5H8 |
Cyclobutane, methylene- |
rCC |
1.524 |
|
1.530 |
0.006 |
1 |
3 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
|
1.089 |
0.007 |
1 |
2 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
±0.004 |
1.395 |
0.007 |
1 |
4 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.349 |
0.007 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.121 |
0.007 |
1 |
4 |
CH3ONO |
Methyl nitrite |
rCH |
1.090 |
|
1.097 |
0.007 |
1 |
3 |
C6H8 |
1,4-Cyclohexadiene |
rCH |
1.100 |
|
1.107 |
0.007 |
1 |
11 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
|
1.087 |
0.007 |
3 |
4 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.102 |
0.007 |
1 |
4 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
|
1.090 |
0.007 |
5 |
6 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
rCH |
1.088 |
|
1.095 |
0.007 |
2 |
3 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.103 |
0.007 |
1 |
4 |
CH3NC |
methyl isocyanide |
rCH |
1.094 |
|
1.101 |
0.007 |
1 |
4 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.093 |
0.008 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.106 |
0.008 |
2 |
6 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCH |
1.095 |
|
1.103 |
0.008 |
2 |
6 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
|
1.245 |
0.008 |
1 |
2 |
C5H8 |
1,3-Butadiene, 2-methyl- |
rCC |
1.512 |
|
1.520 |
0.008 |
2 |
5 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.098 |
0.008 |
2 |
5 |
C5H6 |
1-Buten-3-yne, 2-methyl- |
rCC |
1.445 |
|
1.453 |
0.008 |
7 |
8 |
C4H10O |
Propane, 2-methoxy- |
rCO |
1.422 |
|
1.430 |
0.008 |
5 |
14 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.102 |
0.008 |
1 |
5 |
NF |
nitrogen fluoride |
rNF |
1.317 |
|
1.325 |
0.008 |
1 |
2 |
C3H5ClO |
Oxirane, (chloromethyl)- |
rCC |
1.475 |
|
1.483 |
0.008 |
3 |
4 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.091 |
0.008 |
1 |
4 |
C4H6 |
Cyclobutene |
rCH |
1.094 |
|
1.103 |
0.009 |
3 |
7 |
C3H4O |
Methylketene |
rCH |
1.083 |
|
1.092 |
0.009 |
2 |
5 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.489 |
0.009 |
1 |
2 |
C6H5OH |
phenol |
rCO |
1.364 |
|
1.373 |
0.009 |
1 |
7 |
C4H6O |
Cyclobutanone |
rCC |
1.556 |
|
1.565 |
0.009 |
3 |
5 |
C2H5F |
fluoroethane |
rCH |
1.095 |
±0.007 |
1.104 |
0.009 |
1 |
4 |
CH2FCl |
fluorochloromethane |
rCH |
1.090 |
±0.010 |
1.099 |
0.009 |
1 |
4 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rC=C |
1.368 |
|
1.377 |
0.009 |
1 |
2 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.100 |
0.009 |
1 |
6 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.540 |
0.009 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.092 |
|
1.102 |
0.010 |
1 |
3 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.330 |
0.010 |
1 |
3 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.102 |
0.010 |
1 |
5 |
C3H7SH |
1-Propanethiol |
rCC |
1.529 |
|
1.539 |
0.010 |
7 |
10 |
C6H12 |
Cyclohexane |
rCH |
1.093 |
|
1.103 |
0.010 |
1 |
13 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.093 |
0.010 |
1 |
4 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.100 |
0.010 |
2 |
7 |
C3H4O |
Cyclopropanone |
rCC |
1.575 |
|
1.585 |
0.010 |
3 |
4 |
CH3NO3 |
Methyl nitrate |
rCH |
1.088 |
|
1.098 |
0.010 |
5 |
6 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.095 |
0.010 |
1 |
2 |
C4H10O |
Ethoxy ethane |
rCH |
1.092 |
|
1.102 |
0.010 |
4 |
10 |
CH2O2 |
Dioxirane |
rCH |
1.090 |
±0.002 |
1.101 |
0.010 |
1 |
2 |
C3H7SH |
1-Propanethiol |
rCH |
1.092 |
|
1.103 |
0.011 |
5 |
7 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.968 |
0.011 |
1 |
2 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.102 |
0.011 |
1 |
2 |
C5H10 |
2-Pentene, (Z)- |
rCH |
1.092 |
|
1.103 |
0.011 |
1 |
2 |
C4H10O |
Ethoxy ethane |
rCH |
1.100 |
|
1.111 |
0.011 |
2 |
6 |
C6H5OH |
phenol |
rCH |
1.082 |
|
1.093 |
0.011 |
4 |
11 |
CH3CH(CH3)CH3 |
Isobutane |
rCH |
1.092 |
|
1.103 |
0.011 |
3 |
9 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.099 |
±0.001 |
1.110 |
0.011 |
2 |
6 |
C3H7SH |
1-Propanethiol |
rCH |
1.090 |
|
1.101 |
0.011 |
8 |
10 |
C4H6 |
Cyclobutene |
rCH |
1.083 |
|
1.094 |
0.011 |
1 |
5 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.528 |
|
1.539 |
0.011 |
1 |
3 |
CH3OCHO |
methyl formate |
rCH |
1.086 |
|
1.097 |
0.011 |
1 |
5 |
C4H10O |
Ethoxy ethane |
rCH |
1.090 |
|
1.101 |
0.011 |
4 |
12 |
CH3OCHO |
methyl formate |
rCO |
1.334 |
|
1.345 |
0.011 |
2 |
3 |
C2H5N |
Aziridine |
rCH |
1.083 |
|
1.094 |
0.011 |
3 |
5 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.534 |
0.011 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.090 |
|
1.101 |
0.011 |
9 |
11 |
C2H5F |
fluoroethane |
rCH |
1.090 |
±0.007 |
1.101 |
0.011 |
2 |
7 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.362 |
0.012 |
1 |
4 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.338 |
0.012 |
1 |
2 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.013 |
0.012 |
3 |
6 |
SiN |
Silicon nitride |
rSiN |
1.575 |
|
1.587 |
0.012 |
1 |
2 |
C2H5N |
Aziridine |
rCH |
1.084 |
|
1.096 |
0.012 |
3 |
6 |
DF |
Hydrofluoric acid-d |
rDF |
0.917 |
±0.000 |
0.929 |
0.012 |
1 |
2 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.544 |
|
1.556 |
0.012 |
3 |
4 |
C6H5OH |
phenol |
rCH |
1.084 |
|
1.096 |
0.012 |
2 |
9 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
rCC |
1.514 |
|
1.526 |
0.012 |
1 |
4 |
HCCCN |
Cyanoacetylene |
rCH |
1.062 |
±0.001 |
1.074 |
0.012 |
4 |
5 |
C4H6 |
Cyclobutene |
rCC |
1.517 |
|
1.529 |
0.012 |
1 |
3 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.319 |
0.012 |
1 |
2 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
|
1.107 |
0.012 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.089 |
|
1.101 |
0.012 |
9 |
10 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.929 |
0.012 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
rCH |
1.086 |
|
1.099 |
0.012 |
2 |
7 |
C2H5F |
fluoroethane |
rCH |
1.091 |
±0.007 |
1.103 |
0.012 |
2 |
6 |
C5H7N |
Cyclobutanecarbonitrile |
rCC |
1.551 |
|
1.564 |
0.013 |
3 |
6 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.076 |
0.013 |
1 |
3 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.338 |
0.013 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.983 |
0.013 |
1 |
3 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.095 |
0.013 |
1 |
4 |
C5H5N |
Pyridine |
rC:C |
1.400 |
|
1.413 |
0.013 |
2 |
5 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.099 |
0.013 |
2 |
5 |
CH3COCl |
Acetyl Chloride |
rC=O |
1.187 |
|
1.200 |
0.013 |
1 |
3 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.073 |
0.013 |
3 |
4 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.504 |
0.013 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCC |
1.506 |
|
1.519 |
0.013 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.079 |
|
1.092 |
0.013 |
2 |
5 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.102 |
0.013 |
1 |
4 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.221 |
0.013 |
1 |
2 |
NH |
Imidogen |
rNH |
1.036 |
|
1.050 |
0.013 |
1 |
2 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
rCH |
1.080 |
|
1.094 |
0.014 |
2 |
6 |
CH3CH2Cl |
Ethyl chloride |
rCH |
1.090 |
|
1.104 |
0.014 |
1 |
3 |
DO |
Hydroxyl-d |
rDO |
0.970 |
|
0.983 |
0.014 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.983 |
0.014 |
1 |
2 |
CH2NN |
diazomethane |
rCH |
1.075 |
|
1.089 |
0.014 |
1 |
4 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.218 |
0.014 |
1 |
2 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.202 |
|
1.216 |
0.014 |
2 |
4 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.015 |
0.014 |
3 |
5 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.610 |
0.014 |
1 |
2 |
C4H10O |
Ethoxy ethane |
rCC |
1.517 |
|
1.531 |
0.014 |
2 |
4 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.205 |
0.015 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.088 |
|
1.103 |
0.015 |
1 |
5 |
C4H4N2 |
1,3-Diazine |
rCH |
1.082 |
|
1.097 |
0.015 |
2 |
8 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.524 |
0.015 |
2 |
3 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.102 |
0.015 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.712 |
0.015 |
1 |
3 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.085 |
±0.001 |
1.100 |
0.015 |
2 |
4 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.344 |
0.015 |
1 |
3 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.087 |
|
1.102 |
0.015 |
1 |
2 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.098 |
|
1.113 |
0.015 |
3 |
5 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.093 |
0.016 |
2 |
5 |
C4H4N2 |
Succinonitrile |
rCC |
1.465 |
|
1.481 |
0.016 |
1 |
3 |
C3H4O |
Methylketene |
rCH |
1.083 |
|
1.099 |
0.016 |
3 |
6 |
C4H4N2 |
1,3-Diazine |
rC:N |
1.328 |
|
1.345 |
0.017 |
2 |
6 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.293 |
0.017 |
1 |
2 |
CCl2O |
Phosgene |
rC=O |
1.177 |
|
1.193 |
0.017 |
1 |
2 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
rCH |
1.056 |
±0.001 |
1.073 |
0.017 |
6 |
7 |
C8H8 |
cyclooctatetraene |
rCC |
1.470 |
±0.001 |
1.487 |
0.017 |
1 |
5 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.712 |
|
1.729 |
0.017 |
2 |
6 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.527 |
0.018 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.171 |
0.018 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
|
1.816 |
0.018 |
1 |
4 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
|
1.636 |
0.018 |
1 |
2 |
C6H5OH |
phenol |
rCH |
1.076 |
|
1.094 |
0.018 |
3 |
10 |
C4H4N2 |
1,3-Diazine |
rCH |
1.079 |
|
1.097 |
0.018 |
3 |
9 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
|
1.808 |
0.018 |
1 |
3 |
C4H6O |
Cyclobutanone |
rCC |
1.527 |
|
1.545 |
0.018 |
2 |
3 |
NH2CONH2 |
Urea |
rNH |
0.998 |
|
1.016 |
0.018 |
4 |
8 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.103 |
0.018 |
2 |
4 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
|
1.102 |
0.018 |
3 |
9 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.285 |
0.018 |
1 |
2 |
C4H5N |
(E)-2-Butenenitrile |
rCC |
1.432 |
|
1.450 |
0.018 |
8 |
10 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.111 |
0.018 |
1 |
3 |
C8H8 |
cyclooctatetraene |
rCH |
1.079 |
±0.001 |
1.098 |
0.019 |
1 |
9 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCC |
1.516 |
|
1.535 |
0.019 |
10 |
13 |
SiHCl3 |
Trichlorosilane |
rSiH |
1.464 |
|
1.483 |
0.019 |
1 |
2 |
C5H8 |
1,3-Butadiene, 2-methyl- |
rCC |
1.463 |
|
1.482 |
0.019 |
2 |
3 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.181 |
0.019 |
2 |
3 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.135 |
0.019 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.499 |
0.019 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.494 |
0.019 |
1 |
3 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.103 |
0.019 |
1 |
2 |
C3H7N |
Cyclopropylamine |
rCH |
1.080 |
|
1.099 |
0.019 |
1 |
2 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
|
0.959 |
0.019 |
1 |
3 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.496 |
0.020 |
1 |
3 |
HNCO |
Isocyanic acid |
rC=O |
1.164 |
|
1.183 |
0.020 |
3 |
4 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.140 |
0.020 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.192 |
0.020 |
1 |
2 |
C6H5OH |
phenol |
rC:C |
1.398 |
|
1.418 |
0.020 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.546 |
0.020 |
1 |
2 |
ClCN |
chlorocyanogen |
rC#N |
1.161 |
|
1.181 |
0.020 |
2 |
3 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.142 |
|
1.163 |
0.021 |
1 |
3 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.720 |
|
1.741 |
0.021 |
2 |
5 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.150 |
0.022 |
1 |
2 |
CH3ONO |
Methyl nitrite |
rN=O |
1.182 |
|
1.204 |
0.022 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.353 |
|
1.375 |
0.022 |
5 |
10 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
|
1.826 |
0.022 |
8 |
9 |
DCl |
Hydrochloric acid-d |
rDCl |
1.275 |
±0.000 |
1.297 |
0.022 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.297 |
0.022 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.086 |
|
1.109 |
0.023 |
2 |
8 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
|
1.384 |
0.023 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.520 |
0.023 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.790 |
0.023 |
1 |
4 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.634 |
0.023 |
1 |
2 |
CFCl3 |
Trichloromonofluoromethane |
rCCl |
1.764 |
±0.001 |
1.787 |
0.024 |
1 |
3 |
P2H4 |
Diphosphine |
rPH |
1.417 |
|
1.441 |
0.024 |
1 |
3 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.256 |
0.024 |
1 |
2 |
SOCl2 |
thionyl chloride |
rS=O |
1.443 |
±0.006 |
1.467 |
0.024 |
1 |
2 |
C2H5F |
fluoroethane |
rCC |
1.505 |
±0.007 |
1.530 |
0.025 |
1 |
2 |
C10H8 |
naphthalene |
rC:C |
1.410 |
|
1.435 |
0.025 |
2 |
3 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.366 |
0.025 |
1 |
2 |
AlN |
Aluminum nitride |
rN#Al |
1.786 |
|
1.811 |
0.025 |
1 |
2 |
ClCN |
chlorocyanogen |
rCCl |
1.629 |
|
1.654 |
0.025 |
1 |
2 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.526 |
0.025 |
1 |
2 |
CH3NC |
methyl isocyanide |
rC#N |
1.166 |
±0.003 |
1.192 |
0.026 |
2 |
3 |
P2H4 |
Diphosphine |
rPH |
1.414 |
|
1.440 |
0.026 |
1 |
4 |
Si(CH3)4 |
tetramethylsilane |
rSiC |
1.875 |
±0.002 |
1.901 |
0.026 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.655 |
0.026 |
1 |
2 |
C5H10 |
2-Pentene, (Z)- |
rCC |
1.490 |
|
1.517 |
0.027 |
8 |
14 |
CCl2O |
Phosgene |
rCCl |
1.737 |
|
1.763 |
0.027 |
2 |
3 |
N(CH3)3 |
Trimethylamine |
rCH |
1.088 |
|
1.115 |
0.027 |
2 |
5 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
|
2.170 |
0.027 |
1 |
2 |
C5H5N |
Pyridine |
rC:C |
1.390 |
|
1.418 |
0.028 |
3 |
5 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.509 |
|
1.537 |
0.028 |
2 |
3 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
|
1.825 |
0.028 |
1 |
2 |
C4H4N2 |
Pyridazine |
rCH |
1.064 |
|
1.093 |
0.029 |
1 |
5 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
|
1.833 |
0.029 |
5 |
8 |
CH2NN |
diazomethane |
rN=N |
1.139 |
|
1.169 |
0.030 |
2 |
3 |
C4H6 |
Methylenecyclopropane |
rCC |
1.457 |
|
1.487 |
0.030 |
2 |
5 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
|
1.584 |
0.030 |
1 |
2 |
C8H8 |
cyclooctatetraene |
rC=C |
1.337 |
±0.001 |
1.367 |
0.030 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.630 |
0.030 |
1 |
2 |
CS |
carbon monosulfide |
rC#S |
1.535 |
|
1.565 |
0.030 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.506 |
0.030 |
1 |
2 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rC=C |
1.337 |
|
1.367 |
0.030 |
3 |
5 |
CH2CCHCH3 |
1,2-Butadiene |
rC=C |
1.314 |
|
1.345 |
0.031 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.454 |
0.031 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.626 |
0.031 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.130 |
0.032 |
1 |
2 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
±0.000 |
1.795 |
0.033 |
1 |
3 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.179 |
0.033 |
2 |
4 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.554 |
0.034 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.688 |
0.034 |
1 |
2 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.484 |
|
1.518 |
0.034 |
4 |
11 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
|
1.611 |
0.034 |
1 |
5 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.764 |
0.035 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.507 |
|
1.542 |
0.035 |
1 |
2 |
AlH |
aluminum monohydride |
rAlH |
1.648 |
|
1.683 |
0.035 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.681 |
0.035 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.491 |
0.035 |
1 |
2 |
PO2 |
Phosphorus dioxide |
rP=O |
1.467 |
|
1.502 |
0.036 |
1 |
2 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
|
2.065 |
0.036 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.966 |
0.036 |
1 |
2 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
|
1.804 |
0.037 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.518 |
0.037 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.083 |
0.037 |
1 |
3 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.642 |
0.037 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.814 |
0.037 |
1 |
4 |
BCl |
boron monochloride |
rBCl |
1.719 |
±0.000 |
1.758 |
0.038 |
1 |
2 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
rC#C |
1.209 |
±0.001 |
1.247 |
0.038 |
1 |
6 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
|
1.750 |
0.038 |
1 |
2 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.932 |
0.039 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.939 |
0.039 |
1 |
2 |
C5H10 |
2-Pentene, (Z)- |
rCH |
1.058 |
|
1.098 |
0.040 |
12 |
13 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.091 |
0.040 |
1 |
2 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
±0.010 |
1.788 |
0.041 |
1 |
3 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.244 |
0.042 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.030 |
0.042 |
1 |
2 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
|
2.167 |
0.043 |
1 |
5 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.076 |
0.043 |
1 |
4 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.932 |
0.043 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
|
1.577 |
0.043 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.019 |
0.044 |
1 |
2 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
|
1.637 |
0.044 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.476 |
0.045 |
1 |
2 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
|
2.065 |
0.045 |
1 |
3 |
CCl |
carbon monochloride |
rCCl |
1.649 |
|
1.694 |
0.045 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.929 |
0.045 |
2 |
3 |
MgF |
Magnesium monofluoride |
rMgF |
1.750 |
|
1.795 |
0.045 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.058 |
0.046 |
1 |
2 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.972 |
0.046 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
±0.030 |
1.658 |
0.046 |
1 |
3 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
|
2.246 |
0.047 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.594 |
0.049 |
1 |
4 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
|
2.067 |
0.050 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.293 |
0.050 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.646 |
0.051 |
1 |
2 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
|
2.297 |
0.051 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.942 |
0.055 |
1 |
2 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
|
2.077 |
0.057 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.640 |
0.058 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.311 |
0.060 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rCl=O |
1.400 |
|
1.461 |
0.061 |
2 |
3 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.285 |
0.068 |
1 |
2 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.664 |
0.074 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.105 |
0.084 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.448 |
0.087 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
|
1.687 |
0.089 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.791 |
0.103 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.672 |
0.108 |
1 |
2 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.954 |
0.281 |
1 |
2 |
353 molecules.