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XVIII.C.1.

Low lying excited states

The following list show excited state energies calculated at CIS
The energies are in eV.
molecule name CIS/3-21G//
HF/3-21G
CIS/6-31G*//
HF/6-31G*
C2 Carbon diatomic -2.15 -1.18
SiH Silylidyne 0.00 0.15
CH Methylidyne 0.00 0.15
CH3CH2O Ethoxy radical 0.11 0.17
SiF silicon monofluoride 0.02 0.18
OH Hydroxyl radical 0.01 0.19
CF Fluoromethylidyne 0.04 0.20
DS Mercapto-d 0.01 0.20
SH Mercapto radical 0.01 0.20
FO Oxygen monofluoride 0.01 0.22
SCl sulfur monochloride 0.01 0.23
ClO Monochlorine monoxide -3.21 0.23
CH3S thiomethoxy 0.03 0.24
SF Monosulfur monofluoride 0.02 0.24
PO Phosphorus monoxide 0.08 0.26
NO Nitric oxide 0.15 0.28
PS phosphorus sulfide 0.12 0.28
CH3O Methoxy radical 0.10 0.29
CP Carbon monophosphide 0.48 0.47
MgO magnesium oxide -1.69 0.65
Si2 Silicon diatomic -0.11 0.66
HO2 Hydroperoxy radical 0.43 0.97
BH2 boron dihydride 1.39 1.58
AlS Aluminum sulfide 0.89 1.66
HNO Nitrosyl hydride 0.28 1.96
Na2 Sodium diatomic 0.40 2.14
Li2 Lithium diatomic 0.58 2.27
ND2 Amidogen-d2 2.09 2.54
NH2 Amino radical 2.09 2.54
SiH2 silicon dihydride 0.54 2.56
O3 Ozone -1.26 2.57
CCl2 dichloromethylene 0.19 2.60
N2O3 Dinitrogen trioxide 1.29 2.62
BeO beryllium oxide 1.99 2.67
HCO Formyl radical 2.29 2.75
S2 Sulfur diatomic 1.65 2.77
OClO Chlorine dioxide -0.44 2.80
H2CS Thioformaldehyde 2.15 2.81
SSO Disulfur monoxide -0.29 2.83
CH3CO Acetyl radical 2.43 2.88
BH Boron monohydride 0.39 3.03
CH3CHS Thioacetaldehyde 2.38 3.09
ClNO Nitrosyl chloride 1.71 3.15
PH2 Phosphino radical 2.85 3.23
C3H4S3 1,3-Dithiolane-2-thione 2.39 3.39
P2 Phosphorus diatomic 1.51 3.43
NO2 Nitrogen dioxide 2.64 3.45
MgCl magnesium monochloride 3.58 3.47
C2H4N2S2 Ethanedithioamide 2.67 3.62
C3 carbon trimer 2.30 3.62
PO2 Phosphorus dioxide 0.80 3.64
MgF Magnesium monofluoride 3.94 3.65
C3H6S3 Carbonotrithioic acid, dimethyl ester 2.84 3.67
MgOH magnesium hydroxide 4.00 3.67
C2H2O2 Ethanedial 2.47 3.70
C2H Ethynyl radical 4.24 3.74
C3H7ONO Propyl nitrite 1.80 3.78
BeCl beryllium chloride 3.74 3.79
CH3CH(CH3)ONO Iso-propyl nitrite 1.72 3.80
HNO2 Nitrous acid 1.76 3.85
C4H6O2 2,3-Butanedione 2.76 3.85
NaH sodium hydride 2.28 3.93
LiH Lithium Hydride 3.01 4.09
CH3ONO Methyl nitrite 2.00 4.09
Cl2O Dichlorine monoxide 2.13 4.16
SO Sulfur monoxide 2.42 4.23
CS2 Carbon disulfide 3.24 4.25
BS boron sulfide 4.07 4.26
SiCl2 Dichlorosilylene 1.89 4.27
Cl2 Chlorine diatomic 1.86 4.34
NH Imidogen 4.22 4.37
FNO Nitrosyl fluoride 2.22 4.37
CN Cyano radical 4.94 4.40
CH2CO Ketene 3.92 4.45
SiS silicon monosulfide 2.78 4.50
PN Phosphorus mononitride 2.17 4.50
S2Cl2 Disulfur dichloride 2.09 4.50
C3H4O Cyclopropanone 3.64 4.54
NaOH sodium hydroxide 3.94 4.58
H2CCCCH2 Butatriene 2.30 4.60
C6H6 Fulvene 2.31 4.67
BeF Beryllium monofluoride 4.82 4.68
C3H3 Propargyl radical 4.99 4.75
H2CO Formaldehyde 3.46 4.79
SO2 Sulfur dioxide 0.56 4.87
C6H8 trans-2,3,4-Hexatriene 2.34 4.90
C6H8 cis-2,3,4-Hexatriene 2.34 4.90
C6H5CHO benzaldehyde 3.27 4.93
CHOCHCHCH3 2-Butenal 3.28 4.93
C3O2 Carbon suboxide 4.07 4.94
C4N2 2-Butynedinitrile 3.43 4.99
C4H4N2 Pyridazine 3.42 5.02
AlCl Aluminum monochloride 2.38 5.02
ClF Chlorine monofluoride 3.26 5.07
CHOCH(CH3)CH3 Propanal, 2-methyl- 3.86 5.07
C4H6O Cyclobutanone 4.08 5.08
HOCl hypochlorous acid 2.92 5.09
DOCl Hypochlorous acid-d 2.92 5.09
N2O4 Dinitrogen tetroxide 2.07 5.12
CH3CHO Acetaldehyde 3.85 5.12
CCl3 Trichloromethyl radical 4.51 5.13
C5H8O Cyclopentanone 4.07 5.13
NaCl Sodium Chloride 4.82 5.17
CHOCH2CH2CH3 Butanal 3.94 5.17
CH3CH2CHO Propanal 3.94 5.17
C4H6OS Dihydro-3-(2H)-thiophenone 4.10 5.21
C5H10O 2-Butanone, 3-methyl- 4.07 5.23
C5H10O 2-Pentanone 4.08 5.25
C4H4N2 Pyrazine 3.67 5.25
C3H6S Thietane 4.54 5.29
C4H2 Diacetylene 3.68 5.29
CH3COCH3 Acetone 4.10 5.31
CH3COCH2CH3 2-Butanone 4.18 5.34
C6H6 2,4-Hexadiyne 3.83 5.36
C5H10O 3-Pentanone 4.26 5.38
C6H5NO2 Nitrobenzene 1.81 5.40
NF2 Difluoroamino radical 4.90 5.42
C10H8 naphthalene 2.82 5.43
CF2 Difluoromethylene 1.78 5.43
C2H3 vinyl 5.89 5.49
C5H8O Methyl cyclopropyl ketone 4.41 5.49
C4H6OS Dihydro-2-(3H)-thiophenone 4.39 5.51
C4H8OS s-Ethyl thioacetate 4.37 5.54
SiO2 silicon dioxide 3.52 5.57
C2H3NO3 Oxamic acid 4.43 5.58
CH3NO2 Methane, nitro- 1.82 5.59
CH6N4S Carbonothioic dihydrazide 5.10 5.62
C2H4N2O2 Oxalamide 4.63 5.65
C4H6S Thiophene, 2,3-dihydro- 3.67 5.65
H2S2 HSSH 3.23 5.65
NH2CSNH2 Thiourea 5.23 5.65
C2H4S Thiirane 5.17 5.65
PCl5 Phosphorus pentachloride 1.86 5.66
O2 Oxygen diatomic 3.93 5.67
C3H6S Thiirane, methyl- 5.20 5.67
LiOH lithium hydroxide 5.33 5.71
AlF Aluminum monofluoride 2.79 5.72
CH3SSCH3 Disulfide, dimethyl 3.31 5.73
ClNO2 Nitryl chloride 2.24 5.75
C6H4 (Z)-Hexa-1,5-diyne-3-ene 2.71 5.78
LiCl lithium chloride 5.49 5.78
C6H4 (E)-Hexa-1,5-diyne-3-ene 2.69 5.79
C6H8 1,3-Cyclohexadiene 2.62 5.84
ClF3 Chlorine trifluoride 3.44 5.91
CH5N3S Hydrazinecarbothioamide 5.39 5.94
CH3COCl Acetyl Chloride 4.95 5.96
P4 Phosphorus tetramer 2.79 5.97
C6H8 1,3,5-Hexatriene, (E)- 2.33 5.97
C6H8 1,3,5-Hexatriene, (Z)- 2.35 6.01
C5H6 1,3-Cyclopentadiene 2.76 6.01
C4H4N2 1,3-Diazine 3.83 6.02
C4H6S Thiophene, 2,5-dihydro- 3.90 6.04
C3H5 Allyl radical 6.28 6.04
C6H5NH2 aniline 3.63 6.05
C2H6N2O2 (E)-Azodioxymethane 1.35 6.06
C4H8S Thiophene, tetrahydro- 5.46 6.06
C5H10S Thiophene, tetrahydro-3-methyl- 5.48 6.07
CH2NH Methanimine 4.19 6.11
MgH2 magnesium dihydride 5.20 6.11
SiO Silicon monoxide 3.75 6.14
F2 Fluorine diatomic 3.55 6.15
C2N2 Cyanogen 4.32 6.15
C2H5NO3 Nitric acid, ethyl ester 2.68 6.18
CH3NO3 Methyl nitrate 2.67 6.18
C2H6N2O2 Dimethylnitroamine 3.29 6.20
CH2CHSCHCH2 Divinyl sulfide 3.74 6.21
HNO3 Nitric acid 2.62 6.21
CCl2O Phosgene 5.09 6.22
C6H5OH phenol 3.63 6.23
CH2SHCH2SH 1,2-Ethanedithiol 5.95 6.26
N2F2 Dinitrogen difluoride, (E)- 3.77 6.26
C2H3CCH 1-Buten-3-yne 3.18 6.28
C5H6 Bicyclo[2.1.0]pent-2-ene 3.07 6.28
C6H5Cl chlorobenzene 3.56 6.30
C2H5SC2H5 Diethyl sulfide 5.78 6.31
C5H12S Ethyl propyl sulfide 5.80 6.32
B2Cl4 Diboron tetrachloride 5.44 6.33
C5H5N Pyridine 3.67 6.33
C4H7NO Methacrylamide 3.59 6.33
C(CH3)3SH 2-Propanethiol, 2-methyl- 5.98 6.34
C5H6 1-Buten-3-yne, 2-methyl- 3.24 6.35
CH3SCH2CH3 Ethane, (methylthio)- 5.82 6.35
C3H8S2 1,3-Propanedithiol 5.98 6.35
FNO3 Fluorine nitrate 2.58 6.36
C5H6 3-Penten-1-yne, (Z)- 3.24 6.36
C5H12S 2-Butanethiol, 2-methyl- 6.00 6.36
C5H12S Butane, 1-(methylthio)- 5.83 6.37
C6H6 Benzene 3.56 6.37
CH3CH2SH ethanethiol 6.03 6.37
C5H6 3-Penten-1-yne, (E)- 3.24 6.37
C4H10S2 1,4-Butanedithiol 6.04 6.38
C5H12S 1-Butanethiol, 3-methyl- 6.04 6.38
C5H12S 2-Butanethiol, 3-methyl- 6.02 6.38
C5H12S 1-Pentanethiol 6.06 6.38
C3H7SH 1-Propanethiol 6.06 6.39
OCS Carbonyl sulfide 5.24 6.39
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 6.08 6.39
HOF Hypofluorous acid 3.73 6.39
C5H10S 2H-Thiopyran, tetrahydro- 5.88 6.39
CH3CHSHCH3 2-Propanethiol 6.03 6.39
C5H12S 1-Butanethiol, 2-methyl- 6.07 6.39
C5H10S 3-Ethylthio-1-propene 3.89 6.39
C5H12S 1-Propanethiol, 2,2-dimethyl- 6.09 6.40
C5H8 1,2-Butadiene, 3-methyl- 4.07 6.40
CH3SH Methanethiol 6.07 6.40
CH3SCH3 Dimethyl sulfide 5.86 6.40
C5H6S Thiophene, 2-methyl- 3.26 6.41
CH3CH(SH)CH2CH3 2-Butanethiol 6.06 6.41
C2Cl4 Tetrachloroethylene 3.76 6.42
C5H10S Cyclopentanethiol 6.14 6.43
CH2CHCONH2 Acrylamide 3.51 6.43
C3H3N3 1,3,5-Triazine 4.06 6.44
C5H8 1,2-Pentadiene 4.06 6.44
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 5.90 6.47
CH2CCHCH3 1,2-Butadiene 4.05 6.48
NaF sodium fluoride 5.23 6.49
SiH3 Silyl radical 6.65 6.49
C3H4O2 2-Propenoic acid 3.47 6.52
C5H12S Propane, 2-(ethylthio)- 6.00 6.53
C4H2N2 Fumaronitrile 2.91 6.53
C5H8 2,3-Pentadiene 4.06 6.56
C4H4S Thiophene 3.30 6.58
C5H12S Propane, 2-methyl-2-(methylthio)- 6.02 6.59
C5H6S Thiophene, 3-methyl- 3.34 6.59
CH2CCH2 allene 4.05 6.60
F2O Difluorine monoxide 3.48 6.60
C4H6O2 2-Propenoic acid, methyl ester 3.46 6.62
BO boron monoxide 6.27 6.65
H2S Hydrogen sulfide 6.55 6.66
D2S Hydrogen sulfide-d2 6.55 6.66
C5H6 Cyclopropylacetylene 4.96 6.68
C4H5NS 4-Methylthiazole 3.54 6.69
PCl3 Phosphorus trichloride 3.83 6.74
C6H10 2,4-Hexadiene, (Z,Z)- 2.83 6.74
C6H10 2,4-Hexadiene, (E,Z)- 2.86 6.77
Na2Cl2 Disodium dichloride 6.45 6.78
C6H8 3-Methylenecyclopentene 2.88 6.78
NH2CH2CH2COOH β–alanine 5.47 6.79
C6H10 2,4-Hexadiene, (E,E)- 2.87 6.79
CHONH2 formamide 5.31 6.80
C4H8O2 Ethyl acetate 5.47 6.80
SO2Cl2 Sulfuryl chloride 1.96 6.82
C2H2 Acetylene 4.88 6.82
BH3 boron trihydride 5.81 6.82
C6H10 1,3-Hexadiene, (Z)- 2.85 6.85
CH3CONH2 Acetamide 5.51 6.86
C4H6O2 γ–Butyrolactone 5.61 6.87
CHClCCl2 Trichloroethylene 3.80 6.87
C3H7NO Propanamide 5.58 6.88
C4H9NO Butanamide 5.51 6.88
C5H8 1,3-Pentadiene, (E)- 2.83 6.89
C6H10 1,3-Hexadiene, (E)- 2.88 6.89
C4H7NO 2-Pyrrolidinone 5.58 6.89
CHCCH2CH3 1-Butyne 5.03 6.89
BF Boron monofluoride 2.81 6.90
C6H10 1-Hexyne 5.03 6.90
CH3CCH propyne 5.03 6.90
SO3 Sulfur trioxide 3.27 6.91
HCOOC2H5 Ethyl formate 5.55 6.92
C6H10 3-Hexyne 5.17 6.92
C6H10 1-Butyne, 3,3-dimethyl- 5.05 6.93
CH3OCHO methyl formate 5.56 6.93
C2Cl2 dichloroacetylene 5.33 6.94
HCOOH Formic acid 5.58 6.94
C6H10 2-Hexyne 5.17 6.95
C4H4O2 2-Oxetanone, 4-methylene- 4.09 6.95
CH3CH(NH2)COOH Alanine 5.59 6.95
C4H9NO Propanamide, 2-methyl- 5.59 6.95
CH3CCCH3 2-Butyne 5.17 6.96
CH3NHCH2COOH Sarcosine 5.67 7.00
C5H8 1,3-Butadiene, 2-methyl- 3.23 7.01
C3H4O2 β–Propiolactone 5.77 7.01
CH2CHCHCH2 1,3-Butadiene 2.82 7.01
CH3COOCH3 methyl acetate 5.80 7.04
CH3COF Acetyl fluoride 5.68 7.05
CH3COOH Acetic acid 5.80 7.05
C4H10OS Diethyl sulfoxide 3.58 7.09
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.81 7.09
H2NCH2COOH Glycine 5.84 7.09
MgCl2 Magnesium dichloride 6.18 7.11
C6H8 Bicyclo[2.1.1]hex-2-ene 3.26 7.12
CH2OH Hydroxymethyl radical 7.40 7.13
C5H7N (Z)-2-Pentenenitrile 3.45 7.15
CH3CHNOH Acetaldoxime 3.92 7.17
C4H5N (Z)-2-Butenenitrile 3.44 7.18
C4H5N (E)-2-Butenenitrile 3.44 7.19
C5H7N (E)-2-Pentenenitrile 3.48 7.20
CH3N5 5-Aminotetrazole 4.07 7.20
C4H4O Furan 3.74 7.22
N2O Nitrous oxide 4.94 7.23
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 5.35 7.23
CH3SOCH3 Dimethyl sulfoxide 3.43 7.23
BHCl2 Borane, dichloro- 6.47 7.24
C5H7N 1H-Pyrrole, 1-methyl- 4.07 7.25
C3H3N acrylonitrile 3.35 7.25
BeH2 beryllium dihydride 6.51 7.25
C2H4N4 1H-Tetrazole, 5-methyl- 4.26 7.28
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 3.89 7.29
C2H4N4 1H-Tetrazole, 1-methyl- 4.35 7.30
C2H4N4 2H-Tetrazole, 2-methyl- 4.11 7.30
C3H5ClO2 Carbonochloridic acid, ethyl ester 6.10 7.33
P2H4 H2PPH2 4.30 7.33
CH2N4 1H-Tetrazole 4.31 7.34
HNCO Isocyanic acid 7.10 7.35
C4H5NO Isoxazole, 5-methyl- 3.76 7.36
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 3.94 7.37
C4H5N Pyrrole 4.07 7.39
CCl4 Carbon tetrachloride 5.77 7.42
C3H3NO Isoxazole 3.73 7.50
CH2CCl2 Ethene, 1,1-dichloro- 3.83 7.51
C4H5NO 3-Methylisoxazole 3.85 7.58
C3H3NO Oxazole 4.02 7.58
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 3.98 7.59
C4H5N Cyclopropanecarbonitrile 5.70 7.59
CF3CN Acetonitrile, trifluoro- 5.49 7.59
C6H8 1,4-Cyclohexadiene 3.91 7.61
CH3PH2 Methyl phosphine 6.09 7.61
B2O2 Diboron dioxide 5.62 7.61
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 3.96 7.63
CH3OCH2CN Methoxyacetonitrile 5.69 7.65
CH2CClCH2CH3 1-Butene, 2-chloro- 3.93 7.66
C4H7NO Ethoxyacetonitrile 5.70 7.66
C3H4 cyclopropene 3.70 7.67
C3H8O2 Hydroperoxide, 1-methylethyl 4.39 7.69
CFCl3 Trichloromonofluoromethane 5.94 7.69
CH3CCl3 Ethane, 1,1,1-trichloro- 6.18 7.70
BCl3 Borane, trichloro- 7.42 7.70
C3H4N2 1H-Imidazole 4.32 7.71
CHClCHCH2CH3 (E)-1-Chloro-1-butene 3.92 7.71
C3H2N2 Malononitrile 5.70 7.72
C4H6 1-Methylcyclopropene 3.86 7.72
NF nitrogen fluoride 7.17 7.73
HCN Hydrogen cyanide 5.59 7.73
CH3OOH Methyl peroxide 4.27 7.75
ClCN chlorocyanogen 5.75 7.75
C5H7N Cyclobutanecarbonitrile 5.75 7.75
N2F2 (Z)-Difluorodiazene 4.06 7.76
CH2CH(CH3)2 Isobutyl radical 7.86 7.78
C4H4N2 Succinonitrile 5.74 7.79
CHCl3 Chloroform 6.17 7.79
LiF lithium fluoride 7.05 7.80
H2O2 Hydrogen peroxide 4.18 7.81
C3H4N2 1H-Pyrazole 4.10 7.82
C5H7N (E)-3-Pentenenitrile 3.92 7.84
C4H6O Furan, 2,3-dihydro- 3.85 7.85
C5H8O Furan, 2,3-dihydro-5-methyl- 3.99 7.86
CH3CH2CH2CN Butanenitrile 5.79 7.86
C5H9N Pentanenitrile 5.79 7.86
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.79 7.87
C5H11 2-Methylbut-2-yl radical 7.97 7.87
C4H6 Methylenecyclopropane 3.98 7.87
CH2CHOCHCH2 Vinyl ether 3.85 7.87
C5H9N Butanenitrile, 2-methyl- 5.79 7.87
CH3CN Acetonitrile 5.80 7.87
C5H9N Propanenitrile, 2,2-dimethyl- 5.80 7.89
C2H6O3S Sulfurous acid, dimethyl ester 6.20 7.91
CH2CHCl Ethene, chloro- 3.85 7.92
CH3CHCH2CH3 2-Butyl radical 8.03 7.94
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 4.65 7.95
C3H4O2S 2H-Thiete-1,1-dioxide 3.82 7.95
NH2CONH2 Urea 6.68 7.96
C3H7 n-Propyl radical 8.10 7.98
C6H12 2-Butene, 2,3-dimethyl- 3.89 8.04
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 6.79 8.05
Cl3PO Phosphoryl chloride 4.07 8.07
C6H10 Cyclopentene, 1-methyl- 3.88 8.08
C5H8O 2H-Pyran, 3,4-dihydro- 4.02 8.09
NH2CONHC2H5 Urea, ethyl- 6.59 8.10
CH2ClCHCHCH3 2-Butene, 1-chloro- 3.96 8.11
C3H7 Isopropyl radical 8.21 8.11
C(CH3)3 Tert-butyl radical 8.18 8.11
C2H6N2O Urea, methyl- 6.59 8.11
N(CH3)2CONH2 Urea, N,N-dimethyl- 6.60 8.12
C6H10 Cyclopentene, 3-methyl- 3.83 8.12
C5H8 Cyclobutane, methylene- 3.83 8.12
C5H8 1,4-Pentadiene 3.84 8.12
C2F4 Tetrafluoroethylene 4.44 8.13
C6H10 Cyclopentene, 4-methyl- 3.80 8.13
CH3CCl2CH3 Propane, 2,2-dichloro- 6.56 8.13
PH3 Phosphine 6.41 8.16
NH2COOC2H5 Urethane 6.44 8.16
C6H12 2-Pentene, 3-methyl-, (Z)- 3.88 8.17
C2H5 Ethyl radical 8.22 8.18
C5H8 Cyclopentene 3.83 8.18
C4H6 Cyclobutene 3.70 8.19
C6H12 2-Pentene, 3-methyl-, (E)- 3.89 8.21
CH2CHCHClCH3 1-Butene, 3-chloro- 3.74 8.21
C5H8 Ethenylcyclopropane 3.80 8.23
CH2ClCHCl2 1,1,2-trichloroethane 6.45 8.24
C2H3N3 1H-1,2,4-Triazole 4.35 8.26
CH3CHCl2 Ethane, 1,1-dichloro- 6.56 8.27
AlCl3 Aluminum trichloride 6.78 8.28
C6H10 1,4-Hexadiene, (Z)- 3.88 8.30
C6H10 1,4-Hexadiene, (E)- 3.87 8.30
C5H10 2-Butene, 2-methyl- 3.92 8.30
CF2Cl2 difluorodichloromethane 6.28 8.32
C2H3OC2H5 Ethene, ethoxy- 3.89 8.33
C6H12 Pentane, 3-methylene- 3.84 8.34
C3H5Cl3 Propane, 1,2,3-trichloro- 6.47 8.34
C6H12 1-Butene, 2,3-dimethyl- 3.89 8.35
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 3.94 8.36
C5H10 1-Butene, 2-methyl- 3.87 8.38
CH3 Methyl radical 8.37 8.39
C5H10 2-Pentene, (Z)- 3.91 8.40
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 6.59 8.42
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.89 8.46
CH3CHCHCH3 2-Butene, (E)- 3.90 8.47
C5H10 2-Pentene, (E)- 3.95 8.47
B2H6 Diborane 7.67 8.47
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 6.61 8.48
CH3CHCHCH3 2-Butene, (Z)- 3.91 8.48
AlFCl2 Aluminum dichloride fluoride 7.02 8.50
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.07 8.52
C3H6O 2-Propen-1-ol 3.84 8.53
C4H8Cl2 Butane, 1,2-dichloro- 6.65 8.54
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 3.86 8.54
CH2CHCH2CH3 1-Butene 3.87 8.55
Si2H6 disilane 7.11 8.56
C6H10 1,5-Hexadiene 3.91 8.56
C6H12 1-Hexene 3.90 8.61
CH3CHClCH3 Propane, 2-chloro- 7.09 8.62
C4H8Cl2 Butane, 1,3-dichloro- 7.02 8.62
CH2CHCH3 Propene 3.86 8.62
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.66 8.63
CH3CHClCH2CH3 Butane, 2-chloro- 7.11 8.63
CH3CH2Cl Ethyl chloride 7.02 8.66
C4H8Cl2 1,4-Dichlorobutane 7.02 8.67
CH3Cl Methyl chloride 6.92 8.67
CH3NHCH3 Dimethylamine 7.99 8.69
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.07 8.69
C5H11Cl Pentane, 1-chloro- 7.07 8.69
CH2ClCH2CH3 Propane, 1-chloro- 7.07 8.69
C3H5ClO Oxirane, (chloromethyl)- 6.95 8.69
ClFO3 Perchloryl fluoride -2.71 8.74
C3H10N2 1,2-Diaminopropane 7.84 8.74
C4H12N2 2-Methyl-1,2-propanediamine 7.87 8.77
HNC hydrogen isocyanide 5.97 8.77
C2H8N2 Ethylenediamine 7.80 8.77
CH3NH2 methyl amine 7.88 8.77
C4H8O2 Ethene, 1,1-dimethoxy- 4.75 8.78
CH2 Methylene 8.88 8.78
C2H4 Ethylene 3.80 8.78
AlF2Cl Aluminum chloride difluoride 7.60 8.79
C4H9ClO 1-Chloro-2-ethoxyethane 7.16 8.79
C5H11N Piperidine 8.14 8.80
CH3CHFCl Ethane, 1-chloro-1-fluoro- 7.10 8.84
C(NH2)H2CH2CH2CH3 1-Butanamine 7.97 8.85
C4H9N Pyrrolidine 7.92 8.85
NH2CH2CH2CH3 1-Propanamine 7.97 8.85
SiH3Cl chlorosilane 7.12 8.86
CH3CH2NH2 Ethylamine 7.99 8.87
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 7.96 8.91
DCl Hydrochloric acid-d 7.99 8.92
HCl Hydrogen chloride 7.99 8.92
C5H11N Cyclopentanamine 8.07 8.93
CH3CH(NH2)CH3 2-Propanamine 8.11 8.95
C4H9N Cyclobutylamine 8.17 8.96
C4H12N2 1,2-Butanediamine 8.17 8.97
C(CH3)3NH2 2-Propanamine, 2-methyl- 8.14 8.98
CH2CHF Ethene, fluoro- 4.05 9.00
CH3C(NH2)HCH2CH3 2-Butanamine 8.13 9.02
N2 Nitrogen diatomic 6.58 9.03
N2H4 Hydrazine 8.17 9.06
C8H8 cubane 7.77 9.08
C3H7N Cyclopropylamine 8.28 9.14
NH3 Ammonia 7.92 9.14
ND3 Ammonia-d3 7.92 9.14
B2F4 Diboron tetrafluoride 7.65 9.16
C2H5N Aziridine 8.14 9.26
CF3Cl Methane, chlorotrifluoro- 7.41 9.26
C4H11NO Diethylhydroxylamine 6.99 9.28
SiCl4 Silane, tetrachloro- 6.58 9.28
PF3 Phosphorus trifluoride 6.93 9.36
N(CH3)3 Trimethylamine 8.64 9.39
CO Carbon monoxide 5.91 9.39
CH2CF2 Ethene, 1,1-difluoro- 4.40 9.46
SiHCl3 Trichlorosilane 6.96 9.48
CH3OH Methyl alcohol 8.41 9.50
C5H12O 1-Butanol, 3-methyl- 8.50 9.53
C4H10O2 1,3-Butanediol 8.52 9.54
C5H12O 1-Butanol, 2-methyl- 8.55 9.54
NH2OH hydroxylamine 6.62 9.55
C5H12O 1-Pentanol 8.54 9.55
C4H10O 1-Butanol 8.57 9.55
C3H7OH 1-Propanol 8.54 9.56
C4H10O 1-Propanol, 2-methyl- 8.57 9.56
C3H8O2 1,3-Propanediol 8.53 9.56
CH3CH2OH Ethanol 8.55 9.56
C4H10O2 1,4-Butanediol 8.55 9.57
C5H10O Cyclopentanol 8.62 9.57
C2H6O2 1,2-Ethanediol 8.53 9.57
C4H8O Cyclobutanol 8.68 9.57
C3H8O3 1,2,3-Propanetriol 8.59 9.59
C3H8O2 Propylene glycol 8.71 9.65
CH3CHOHCH3 Isopropyl alcohol 8.68 9.67
C5H12O 2-Butanol, 3-methyl- 8.71 9.68
C5H12O 2-Pentanol 8.71 9.69
D2O Deuterium oxide 8.41 9.71
H2O Water 8.41 9.71
HDO Water-d1 8.41 9.71
C4H10O 2-Butanol, (.+/-.)- 8.77 9.73
C4H10O Ethanol, 1,1-dimethyl- 8.77 9.73
C5H10O Oxetane, 3,3-dimethyl- 7.96 9.75
C3H6O Oxetane 7.98 9.77
CO2 Carbon dioxide 7.48 9.91
C4H6 Bicyclo[1.1.0]butane 7.26 9.95
C4H8O2 1,4-Dioxane 8.51 10.24
C5H8 Bicyclo[2.1.0]pentane 8.04 10.34
C3H8O2S (Methylsulphonyl)ethane 5.41 10.39
C6H10 Bicyclo[3.1.0]hexane 9.27 10.42
CH3SiH3 methyl silane 8.98 10.47
C2H6O2S Dimethyl sulfone 5.38 10.47
BHF2 Difluoroborane 9.18 10.53
CH3OCH3 Dimethyl ether 8.91 10.58
C4H10O2 Ethane, 1,2-dimethoxy- 8.98 10.65
C5H8 Spiropentane 9.25 10.70
C5H12O Butane, 1-methoxy- 9.08 10.73
C4H10O Methyl propyl ether 9.12 10.74
CH3OC2H5 Ethane, methoxy- 9.10 10.75
C4H8O Furan, tetrahydro- 9.04 10.78
C4H10O2 1,1-Dimethoxyethane 9.27 10.82
C5H10O 2H-Pyran, tetrahydro- 9.14 10.83
NF3 Nitrogen trifluoride 6.41 10.84
SiH4 Silane 9.08 10.86
C5H12O Propane, 2-methoxy-2-methyl- 9.15 10.88
C4H10O Propane, 2-methoxy- 9.12 10.88
C5H12O Propane, 1-ethoxy- 9.29 10.89
C4H10O Ethoxy ethane 9.31 10.91
C3H6 Cyclopropane 9.61 10.92
C5H10 Cyclopropane, 1,1-dimethyl- 9.39 10.93
C3H6O2 1,3-Dioxolane 9.35 11.05
C4H8O2 1,3-Dioxolane, 2-methyl- 9.42 11.07
F3PO Phosphoryl fluoride 7.51 11.18
F3NO Nitrogen trifluoride oxide 6.75 11.18
AlF3 Aluminum trifluoride 10.16 11.27
H2SO4 Sulfuric acid 6.06 11.29
C6H12 Cyclobutane, ethyl- 10.18 11.31
C4H8O2 1,3-Dioxane 9.60 11.34
HSO3F Fluorosulfonic acid 5.89 11.35
C3H8O2 Methane, dimethoxy- 9.24 11.43
CF3 Trifluoromethyl radical 10.88 11.65
C4H8 cyclobutane 10.25 11.66
C5H10 Cyclopentane 10.76 11.78
C6H12 Cyclohexane 10.95 11.78
C6H12 Cyclopentane, methyl- 10.74 11.80
C6H14 Butane, 2,2-dimethyl- 11.11 11.99
C6H14 Pentane, 3-methyl- 11.06 12.04
C3H6O3 1,3,5-Trioxane 10.07 12.06
C6H14 Pentane, 2-methyl- 11.07 12.10
C6H14 Hexane 11.15 12.12
C6H14 Butane, 2,3-dimethyl- 10.98 12.13
C5H12 Butane, 2-methyl- 11.09 12.18
C5H12 Propane, 2,2-dimethyl- 11.33 12.21
C5H12 Pentane 11.19 12.21
CH3CH2CH2CH3 Butane 11.26 12.23
CH3CH(CH3)CH3 Isobutane 11.11 12.23
HF Hydrogen fluoride 10.49 12.24
DF Hydrofluoric acid-d 10.49 12.24
C3H8 Propane 11.37 12.30
CH3F Methyl fluoride 10.77 12.42
C2H6 Ethane 11.64 12.69
SF6 Sulfur Hexafluoride 8.45 12.69
H2F2 Hydrogen fluoride dimer 11.24 12.82
CH2F2 Methane, difluoro- 11.74 13.07
CH3CHF2 Ethane, 1,1-difluoro- 11.82 13.20
CH4 Methane 12.13 14.08
PF5 Phosphorus pentafluoride 11.14 14.34
SiF4 Silicon tetrafluoride 12.51 14.34
CH3CF3 Ethane, 1,1,1-trifluoro- 12.41 14.69
C2F6 hexafluoroethane 12.62 14.80
D2 Deuterium diatomic 10.48 15.35
HD Deuterium hydride 10.48 15.35
H2 Hydrogen diatomic 10.48 15.35
CHF3 Methane, trifluoro- 13.01 15.64
CF4 Carbon tetrafluoride 14.95 17.83