IV.D.8. |
Average Bond Length Differences by Model Chemistry
Calculated at B1B95/CEP-31G*
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 |