III.F.1. (I.A.4.) |
List of which barriers to internal rotation calculations are completed at B3LYP /6-31G*
Species | Name | Rotor type |
---|---|---|
B2H4 | Diborane(4) D2d | BH2 |
C2H4 | Ethylene | CH2 |
C2H4+ | Ethylene cation | CH2 |
CH3CH | methylmethylene | CH |
C2H5 | Ethyl radical | CH3 |
C2H6 | Ethane | CH3 |
CH3SiH3 | methyl silane | CH3 |
Si2H6 | disilane | SiH3 |
N2H4 | Hydrazine | NH2 |
CH3NH2 | methyl amine | NH2 |
CH3PH2 | Methyl phosphine | PH2 |
BH3PH3 | borane phosphine | BH3 |
BH3NH3 | borane ammonia | BH3 |
CH3NH3+ | protonated methylamine | CH3 |
HOCH | hydroxycarbene | OH |
H2O2 | Hydrogen peroxide | OH |
H2O2+ | Hydrogen peroxide cation | OH |
HOSH | hydrogen thioperoxide | OH |
H2S2 | Disulfane | SH |
CH3OH | Methyl alcohol | OH |
CH3OH+ | Methyl alcohol cation | OH |
CH3SH | Methanethiol | SH |
CH3SeH | Methane selenol | SeH |
CH2CHCH3 | Propene | CH3 |
C3H8 | Propane | CH3 |
C3H8 | Propane | CH3 |
KCN | Potassium cyanide | KCN bend |
CuCN | Copper cyanide | CuCN |
NH2CN | cyanamide | NH2 wag |
CH3NHCH3 | Dimethylamine | CH3 |
CH3NHCH3 | Dimethylamine | CH3 |
HOCO | Hydrocarboxyl radical | OH |
HNO2 | Nitrous acid | OH |
O3H+ | protonated ozone | OH |
HCOOH | Formic acid | OH |
HSSSH | trisulfane | SH |
CH2CHO | Vinyloxy radical | CH2 |
CH3CO | Acetyl radical | CH3 |
CH2NOH | formaldoxime | OH |
CHONH2 | formamide | NH2 |
CH3OO | methylperoxy radical | CH3 |
CH2CHOH | ethenol | OH |
CH3CHO | Acetaldehyde | CH3 |
CH3CHS | Thioacetaldehyde | CH3 |
CH3OOH | Methyl peroxide | OH |
CH3OOH | Methyl peroxide | CH3 |
CH3CH2O | Ethoxy radical | CH3 |
CH3CH2OH | Ethanol | OH |
CH3CH2OH | Ethanol | CH3 |
CH3OCH3 | Dimethyl ether | CH3 |
CH3OCH3 | Dimethyl ether | CH3 |
CH3CH2SH | ethanethiol | CH3 |
CH3CH2SH | ethanethiol | SH |
CH3SCH3 | Dimethyl sulfide | CH3 |
CH3OHH2O | methanol water dimer | OH |
HOClO | Chlorous acid | OClOH |
CH2FOH | fluoromethanol | OH |
C2H5F | fluoroethane | CH3 |
CH3CH2Cl | Ethyl chloride | CH3 |
C2H5Br | Ethyl bromide | CH3 |
CH2CCHCH3 | 1,2-Butadiene | CH3 |
CH2CHCHCH2 | 1,3-Butadiene | C2H3 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | CH3 |
CH2CHCH2CH3 | 1-Butene | C2H3 |
CH3CH2CH2CH3 | Butane | CH3 |
CH3CH2CH2CH3 | Butane | CH2CH3 |
C2H5CN | ethyl cyanide | CH3 |
HNO3 | Nitric acid | OH |
C2H2O2 | Ethanedial | CHO |
HOCH2CN | cyanomethanol | OH |
CH3COO- | acetate anion | CH3 |
CH3NO2 | Methane, nitro- | CH3 |
CH3ONO | Methyl nitrite | NO |
C3H4O | allenol | OH |
C3H4O | Methylketene | CH3 |
CH2CHCHO | Acrolein | CHO |
CH3COOH | Acetic acid | OH |
CH3OCHO | methyl formate | CHO |
CH3OCHO | methyl formate | CH3 |
CHOCH2OH | hydroxy acetaldehyde | CHO |
CH3CHNOH | Acetaldoxime | OH |
CH3CONH2 | Acetamide | CH3 |
CH3CONH2 | Acetamide | NH2 |
C3H6O | Propylene oxide | CH3 |
CH3CH2CHO | Propanal | CHO |
CH3COCH3 | Acetone | CH3 A2 |
CH3COCH3 | Acetone | CH3 B1 |
C2H6O2 | 1,2-Ethanediol | CCOH |
C2H6O2 | 1,2-Ethanediol | OCCO |
CH3OOCH3 | dimethylperoxide | CH3O |
CH3SOCH3 | Dimethyl sulfoxide | CH3 |
CH2SHCH2SH | 1,2-Ethanedithiol | CC |
CH2SHCH2SH | 1,2-Ethanedithiol | CS |
CH3SSCH3 | Disulfide, dimethyl | SCH3 |
C3H7OH | 1-Propanol | CH2CH3 |
C3H7OH | 1-Propanol | OH |
C3H7OH | 1-Propanol | OH |
C3H7OH | 1-Propanol | OH |
C3H7OH | 1-Propanol | OH |
CH3CHOHCH3 | Isopropyl alcohol | OH |
C3H7SH | 1-Propanethiol | SH |
FONO | Nitrosyl hypofluorite | NO |
ClONO | chlorine nitrite | NO |
N2F2 | (Z)-Difluorodiazene | NF |
FOOF | Perfluoroperoxide | OF |
ClOOCl | Dichlorine dioxide | OCl |
FSSF | Difluorodisulfane | SF |
ClSSCl | Disulfur dichloride | SCl |
SF3 | Sulfur trifluoride | SF2 |
HClO3 | Chloric Acid | OH |
CH3COF | Acetyl fluoride | CH3 |
CH2ClCHO | chloroacetaldehyde | CHO |
CH3COCl | Acetyl Chloride | CH3 |
C2H4F2 | 1,2-difluoroethane | CH2F |
CH3CHF2 | Ethane, 1,1-difluoro- | CH3 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | CH2F |
CH3CHFCl | Ethane, 1-chloro-1-fluoro- | CH3 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | CH2Cl |
CH3CHCl2 | Ethane, 1,1-dichloro- | CH3 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | CH2Cl |
CH2CHCH2F | Allyl Fluoride | CH2F |
CH2FCH2CH3 | 1-Fluoropropane | CH2F |
CH2ClCH2CH3 | Propane, 1-chloro- | CH2Cl |
CH3CH2CH2Br | n-propyl bromide | CH2Br |
C5H8 | 1,4-Pentadiene | C2H3 |
C5H8 | 1,4-Pentadiene | C2H3 |
C5H12 | Propane, 2,2-dimethyl- | CH3 |
N2O3 | Dinitrogen trioxide | NO2 |
HOONO2 | peroxy nitric acid | OH |
CHOOCHO | diformyl ether | CHO |
H2SO4 | Sulfuric acid | OH |
H2SO4 | Sulfuric acid | OH |
C3H4O2 | propenalol | OH |
CH3OCH2CN | Methoxyacetonitrile | CH3O |
H2NCH2COOH | Glycine | CH2NH2 |
CH2CHOCHCH2 | Vinyl ether | C2H3 |
CH2CHOCHCH2 | Vinyl ether | C2H3 |
CH3COOCH3 | methyl acetate | CH3O |
CH3COOCH3 | methyl acetate | CH3 |
C3H7NO | Propanamide | CH2CH3 |
CH3COCH2CH3 | 2-Butanone | CH2CH3 |
C4H10O | Ethanol, 1,1-dimethyl- | OH |
FNO3 | Fluorine nitrate | OF |
ClONO2 | Chlorine nitrate | OCl |
CHCl2CHO | dichloroacetaldehyde | CHO |
CH3CF3 | Ethane, 1,1,1-trifluoro- | CH3 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | CH2F |
CH2ClCHCl2 | 1,1,2-trichloroethane | CH2Cl |
CH3CCl3 | Ethane, 1,1,1-trichloro- | CH3 |
SiCl3CH3 | methyltrichlorosilane | CH3 |
SiH3CCl3 | (trichloromethyl)silane | SiH3 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | CH2Cl |
CH3CHClCH2CH3 | Butane, 2-chloro- | CH2CH3 |
C6H6 | Hexa-1,5-diene-3-yne | C2H3 |
C6H10 | Cyclopentene, 1-methyl- | CH3 |
C4H4N2 | Succinonitrile | CH2CN |
N2O4 | Dinitrogen tetroxide | NO2 |
C2H5NO3 | Nitric acid, ethyl ester | CH2CH3 |
B2F4 | Diboron tetrafluoride | BF2 |
B2Cl4 | Diboron tetrachloride | BCl2 |
C2F4 | Tetrafluoroethylene | CF2 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | CHF2 |
CHCl2CHCl2 | Ethane, 1,1,2,2-tetrachloro- | CHCl2 |
C4H8Cl2 | Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- | CHClCH3 |
C4H8Cl2 | Butane, 2,3-dichloro-, (r*,s*)- | CHClCH3 |
C6H5CH2 | benzyl radical | CH2 |
C6H5CH3 | toluene | CH3 |
C6H5NH2 | aniline | NH2 |
C6H5NH2 | aniline | NH2 wag |
C5H4O2 | furfural | CHO |
C6H5OH | phenol | OH |
CF3CHF2 | pentafluoroethane | CHF2 |
CHCl2CClF2 | Ethane, 1,2,2-trichloro-1,1-difluoro- | CClF2 |
C6H5CHCH2 | Styrene | C2H3 |
C6H5NO2 | Nitrobenzene | NO2 |
C6H5COOH | benzoic acid | COOH |
CH3COC6H5 | acetophenone | COCH3 |
C12H10 | biphenyl | C6H5 |