Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.2 | -0.0 |
C4H10O | Ethoxy ethane | 108.9 | 108.4 | 0.5 |
C4H10O | Ethoxy ethane | 108.2 | 108.4 | -0.2 |
C4H10O | Ethoxy ethane | 107.6 | 107.1 | 0.5 |
CH3COCH3 | Acetone | 108.4 | 110.1 | -1.7 |
CH3SOCH3 | Dimethyl sulfoxide | 106.6 | 110.1 | -3.5 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 109.5 | 109.7 | -0.2 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
CH3Br | methyl bromide | 111.2 | 111.1 | 0.1 |
C2H6 | Ethane | 108.0 | 107.5 | 0.5 |
C2H4 | Ethylene | 117.6 | 116.7 | 0.9 |
CH3Cl | Methyl chloride | 110.8 | 110.7 | 0.1 |
CH3NH2 | methyl amine | 108.4 | 107.9 | 0.5 |
CH3SH | Methanethiol | 110.3 | 108.7 | 1.6 |
CH2Br2 | dibromomethane | 110.9 | 112.5 | -1.6 |
C2H5Br | Ethyl bromide | 108.9 | 108.3 | 0.6 |
C2H5Br | Ethyl bromide | 109.9 | 109.4 | 0.5 |
CH2BrCl | Methane, bromochloro- | 109.5 | 112.4 | -2.9 |
C3H8 | Propane | 106.1 | 106.0 | 0.1 |
C3H8 | Propane | 107.3 | 107.7 | -0.4 |
C3H8 | Propane | 108.1 | 107.5 | 0.6 |
CH3CCH | propyne | 108.3 | 108.1 | 0.1 |
CH3CH2Cl | Ethyl chloride | 108.3 | 108.6 | -0.3 |
CH3CH2Cl | Ethyl chloride | 109.0 | 109.1 | -0.1 |
CH2CHF | Ethene, fluoro- | 120.1 | 119.2 | 0.9 |
CH3CN | Acetonitrile | 109.5 | 108.9 | 0.6 |
CH3CHO | Acetaldehyde | 108.3 | 110.3 | -2.0 |
CH3CH2SH | ethanethiol | 106.6 | 107.2 | -0.6 |
CH3CH2SH | ethanethiol | 108.9 | 111.5 | -2.6 |
CH3CH2SH | ethanethiol | 108.9 | 107.2 | 1.7 |
CH3CH2SH | ethanethiol | 106.6 | 107.2 | -0.6 |
CH3CH2SH | ethanethiol | 108.1 | 107.8 | 0.3 |
CH3CH2SH | ethanethiol | 109.3 | 107.8 | 1.5 |
CH3CH2SH | ethanethiol | 106.9 | 108.0 | -1.1 |
CH2Cl2 | Methylene chloride | 112.1 | 112.3 | -0.2 |
CH2F2 | Methane, difluoro- | 112.8 | 113.8 | -1.0 |
CH3SCH3 | Dimethyl sulfide | 109.6 | 108.8 | 0.8 |
C3H6 | Cyclopropane | 114.5 | 114.3 | 0.2 |
C2H4O | Ethylene oxide | 116.8 | 115.8 | 1.0 |
CH3CH(CH3)CH3 | Isobutane | 108.5 | 107.8 | 0.7 |
CH3CH(CH3)CH3 | Isobutane | 107.9 | 107.7 | 0.2 |
CH2CCl2 | Ethene, 1,1-dichloro- | 120.0 | 119.5 | 0.5 |
CH3COCl | Acetyl Chloride | 108.6 | 110.7 | -2.1 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.9 | 109.4 | -1.5 |
CH2CF2 | Ethene, 1,1-difluoro- | 122.0 | 120.6 | 1.4 |
N(CH3)3 | Trimethylamine | 108.1 | 108.0 | 0.1 |
N(CH3)3 | Trimethylamine | 108.6 | 108.1 | 0.5 |
C5H8 | 1,3-Butadiene, 2-methyl- | 109.8 | 108.3 | 1.6 |
CH2CHCH2CH3 | 1-Butene | 105.7 | 106.7 | -1.0 |
CH2CHCHO | Acrolein | 118.0 | 117.0 | 1.0 |
CH2CHCHO | Acrolein | 120.0 | 117.0 | 3.0 |
C3H7SH | 1-Propanethiol | 108.1 | 106.6 | 1.5 |
C3H7SH | 1-Propanethiol | 108.9 | 108.7 | 0.2 |
C2H8N2 | Ethylenediamine | 112.7 | 106.1 | 6.6 |
CH3OCHO | methyl formate | 110.7 | 110.7 | -0.0 |
C3H2N2 | Malononitrile | 106.9 | 107.6 | -0.6 |
C6H12 | Cyclohexane | 106.7 | 106.5 | 0.2 |
C6H10 | cyclohexene | 105.5 | 105.3 | 0.2 |
C6H10 | cyclohexene | 106.9 | 106.7 | 0.2 |
C5H11N | Piperidine | 112.2 | 106.6 | 5.6 |
CH3OCH3 | Dimethyl ether | 109.2 | 109.0 | 0.2 |
CH3OCH3 | Dimethyl ether | 108.0 | 108.5 | -0.4 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 118.5 | 116.9 | 1.6 |
CH3CH2CHO | Propanal | 108.7 | 108.4 | 0.3 |
CH3CH2CHO | Propanal | 107.0 | 107.4 | -0.4 |
CH3CH2CHO | Propanal | 105.0 | 104.4 | 0.6 |
C4H9N | Pyrrolidine | 106.0 | 107.8 | -1.8 |
CH3NHCH3 | Dimethylamine | 109.0 | 107.6 | 1.4 |
CH3NHCH3 | Dimethylamine | 109.0 | 108.3 | 0.7 |
CH3NHCH3 | Dimethylamine | 107.2 | 107.5 | -0.3 |
C4H8O2 | Ethyl acetate | 108.1 | 107.6 | 0.5 |
C5H10O | 2H-Pyran, tetrahydro- | 109.4 | 106.7 | 2.7 |
C2H5N | Aziridine | 115.7 | 114.9 | 0.9 |
C5H8 | Spiropentane | 113.7 | 114.7 | -1.0 |
C5H8 | Bicyclo[1.1.1]pentane | 111.7 | 111.5 | 0.2 |
CH2BrF | Methane, bromofluoro- | 112.0 | 113.4 | -1.4 |
C2H4S | Thiirane | 115.8 | 115.2 | 0.6 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 106.8 | 109.7 | -2.9 |
CH2CCH2 | allene | 118.2 | 117.7 | 0.5 |
CH2CO | Ketene | 122.6 | 121.1 | 1.4 |
C5H12 | Propane, 2,2-dimethyl- | 106.6 | 107.7 | -1.1 |
CH3CCCH3 | 2-Butyne | 108.2 | 111.0 | -2.8 |
CH3COF | Acetyl fluoride | 110.9 | 110.4 | 0.4 |
C5H10O | 2-Butanone, 3-methyl- | 108.7 | 108.9 | -0.2 |
CH3F | Methyl fluoride | 110.2 | 110.3 | -0.1 |
CH3SeCH3 | dimethylselenide | 110.3 | 110.4 | -0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 107.2 | 109.0 | -1.8 |
C2H4F2 | 1,2-difluoroethane | 110.0 | 111.0 | -1.0 |
C2H4F2 | 1,2-difluoroethane | 109.1 | 109.7 | -0.6 |
CH3SCH2CH3 | Ethane, (methylthio)- | 108.4 | 108.2 | 0.2 |
CH3SCH2CH3 | Ethane, (methylthio)- | 109.5 | 109.9 | -0.4 |
CH3SCH2CH3 | Ethane, (methylthio)- | 109.5 | 108.8 | 0.7 |
CH3SCH2CH3 | Ethane, (methylthio)- | 108.2 | 108.0 | 0.2 |
CH3SCH2CH3 | Ethane, (methylthio)- | 108.6 | 108.2 | 0.4 |
CH3ONO | Methyl nitrite | 108.1 | 109.2 | -1.1 |
CH3ONO | Methyl nitrite | 113.4 | 110.9 | 2.5 |
C5H12O | Butane, 1-methoxy- | 108.2 | 107.7 | 0.5 |
C5H12O | Butane, 1-methoxy- | 109.7 | 109.0 | 0.7 |
C6H8 | Bicyclo[3.1.0]hex-2-ene | 116.7 | 115.0 | 1.7 |
C3H7N | Cyclopropylamine | 116.2 | 115.3 | 0.9 |
CH2CHCH2F | Allyl Fluoride | 120.0 | 117.7 | 2.2 |
CH2CHCH2F | Allyl Fluoride | 119.3 | 120.4 | -1.1 |
C4H6 | Cyclobutene | 109.2 | 108.6 | 0.6 |
H2CS | Thioformaldehyde | 116.5 | 116.2 | 0.4 |
CH3NO | nitrosomethane | 109.3 | 107.1 | 2.2 |
CH2ClCCCl | 1,3-dichloropropyne | 99.0 | 109.4 | -10.4 |
CH3SiH3 | methyl silane | 108.0 | 108.0 | -0.0 |
C5H8 | Cyclobutane, methylene- | 106.0 | 108.5 | -2.5 |
C4H6O | Cyclobutanone | 105.9 | 108.4 | -2.5 |
C5H10S | 2H-Thiopyran, tetrahydro- | 105.7 | 106.3 | -0.6 |
C4H6S | Thiophene, 2,5-dihydro- | 109.8 | 107.9 | 1.9 |
CH2NH | Methanimine | 116.9 | 116.4 | 0.5 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2- | methylene anion | 103.0 | 101.9 | 1.1 |
CH2 | Methylene | 135.5 | 135.1 | 0.4 |
CH2 | Methylene | 102.4 | 135.1 | -32.8 |
C3H4 | cyclopropene | 114.6 | 113.6 | 1.0 |
C3H4O | Cyclopropanone | 114.1 | 114.7 | -0.6 |
C4H5N | Cyclopropanecarbonitrile | 114.6 | 115.1 | -0.5 |
C4H6 | Methylenecyclopropane | 114.3 | 117.5 | -3.2 |
C4H6 | Methylenecyclopropane | 113.5 | 114.4 | -0.9 |
H2CSe | Selenoformaldehyde | 117.9 | 116.7 | 1.2 |
C5H6 | Cyclopropylacetylene | 114.6 | 115.1 | -0.5 |
CH2Cl | chloromethyl radical | 122.6 | 125.0 | -2.4 |
CH2CS | Thioketene | 120.3 | 119.0 | 1.3 |
C5H6 | Propellane | 116.0 | 115.1 | 0.9 |
B3PW91/aug-cc-pVDZ for aHCH
120 | ||||||||||||||||||||||||||||||||||||||||
100 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
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40 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2 | Methylene | -32.8 |
Most positive difference | C2H8N2 | Ethylenediamine | 6.6 |