Species |
Name |
Experimental Angle |
Calculated Angle |
Difference |
CH3CH(NH2)COOH |
Alanine |
111.6 |
109.9 |
1.7 |
C3H8O2 |
Propylene glycol |
112.2 |
112.8 |
-0.6 |
CH3COCH3 |
Acetone |
116.0 |
114.9 |
1.1 |
C6H6 |
Benzene |
120.0 |
120.0 |
-0.0 |
C3H8 |
Propane |
112.4 |
111.7 |
0.7 |
C3H6 |
Cyclopropane |
60.0 |
60.0 |
-0.0 |
CH3CH(CH3)CH3 |
Isobutane |
111.2 |
110.4 |
0.7 |
CH3CHClCH3 |
Propane, 2-chloro- |
112.7 |
113.7 |
-1.0 |
CH3CHSHCH3 |
2-Propanethiol |
113.6 |
112.3 |
1.3 |
C3F8 |
perfluoropropane |
115.9 |
114.4 |
1.5 |
C5H6 |
1-Buten-3-yne, 2-methyl- |
120.3 |
121.4 |
-1.1 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
111.4 |
113.6 |
-2.2 |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
114.4 |
114.7 |
-0.3 |
CH3COCH2CH3 |
2-Butanone |
116.3 |
115.6 |
0.7 |
CH3COCH2CH3 |
2-Butanone |
113.8 |
111.6 |
2.2 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
115.2 |
117.0 |
-1.8 |
C6H5CN |
phenyl cyanide |
121.6 |
120.0 |
1.6 |
C6H5CN |
phenyl cyanide |
119.0 |
119.7 |
-0.7 |
C6H5CN |
phenyl cyanide |
120.1 |
120.3 |
-0.3 |
C6H5CN |
phenyl cyanide |
120.1 |
119.9 |
0.2 |
C6H4Cl2 |
1,4-dichlorobenzene |
121.6 |
121.9 |
-0.3 |
C3H5ClO |
Oxirane, (chloromethyl)- |
119.0 |
119.1 |
-0.1 |
CH3CH2CH2CH3 |
Butane |
113.8 |
112.2 |
1.6 |
CH2CHCH2CH3 |
1-Butene |
125.4 |
124.6 |
0.8 |
CH2CHCH2CH3 |
1-Butene |
112.1 |
111.2 |
0.9 |
CH2CHCHCH2 |
1,3-Butadiene |
122.9 |
123.8 |
-0.9 |
CH2CHCHO |
Acrolein |
120.3 |
120.6 |
-0.3 |
CH2CHCHO |
Acrolein |
121.4 |
120.6 |
0.8 |
C2H5CN |
ethyl cyanide |
111.7 |
111.8 |
-0.1 |
C3H3N |
acrylonitrile |
122.6 |
123.2 |
-0.6 |
C3H6O |
2-Propen-1-ol |
123.9 |
124.3 |
-0.4 |
C4H2O3 |
Maleic Anhydride |
107.8 |
109.2 |
-1.4 |
C6H5Br |
bromobenzene |
117.4 |
120.3 |
-2.9 |
C6H5CH3 |
toluene |
119.0 |
118.6 |
0.4 |
C6H5CH3 |
toluene |
120.6 |
120.8 |
-0.2 |
C6H5CH3 |
toluene |
120.2 |
120.1 |
0.1 |
C6H5CH3 |
toluene |
119.4 |
119.6 |
-0.2 |
C6H5Cl |
chlorobenzene |
120.4 |
122.2 |
-1.8 |
C6H5Cl |
chlorobenzene |
119.5 |
118.7 |
0.8 |
C6H5Cl |
chlorobenzene |
120.4 |
120.3 |
0.1 |
C6H5Cl |
chlorobenzene |
119.8 |
119.8 |
-0.0 |
C6H10O |
cyclohexanone |
115.3 |
113.5 |
1.8 |
C6H10O |
cyclohexanone |
111.5 |
110.3 |
1.2 |
C6H10O |
cyclohexanone |
110.8 |
110.7 |
0.1 |
C5H12 |
Pentane |
112.9 |
112.1 |
0.8 |
C3H2N2 |
Malononitrile |
112.5 |
111.9 |
0.6 |
C4H5N |
Pyrrole |
104.7 |
107.7 |
-3.0 |
C4H4S |
Thiophene |
112.4 |
113.8 |
-1.4 |
C6H14 |
Hexane |
111.9 |
112.1 |
-0.2 |
C5H9N |
Pentanenitrile |
110.5 |
111.7 |
-1.2 |
C4H4N2 |
Succinonitrile |
110.4 |
110.7 |
-0.3 |
C6H10 |
cyclohexene |
123.3 |
123.5 |
-0.2 |
C6H10 |
cyclohexene |
111.6 |
111.2 |
0.4 |
C6H10 |
cyclohexene |
110.3 |
109.8 |
0.5 |
C5H5N |
Pyridine |
118.6 |
118.8 |
-0.2 |
C5H5N |
Pyridine |
118.1 |
118.8 |
-0.7 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
115.3 |
115.2 |
0.1 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
122.4 |
122.4 |
-0.0 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
123.9 |
124.1 |
-0.2 |
C3F6 |
hexafluoropropene |
127.8 |
125.1 |
2.7 |
C7H8 |
Norbornadiene |
107.1 |
107.4 |
-0.2 |
C7H8 |
Norbornadiene |
91.9 |
92.3 |
-0.4 |
C7H8 |
Norbornadiene |
107.6 |
106.3 |
1.3 |
C7H8 |
Norbornadiene |
98.3 |
98.3 |
-0.0 |
CH3CH2CHO |
Propanal |
113.8 |
111.3 |
2.5 |
C4H9N |
Pyrrolidine |
104.9 |
104.8 |
0.1 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
123.5 |
125.9 |
-2.4 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
125.6 |
126.4 |
-0.8 |
C5H8 |
Cyclopentene |
106.3 |
105.6 |
0.7 |
C5H10O |
2H-Pyran, tetrahydro- |
109.6 |
109.6 |
-0.0 |
C5H10O |
2H-Pyran, tetrahydro- |
110.0 |
109.8 |
0.2 |
C7H16 |
heptane |
112.6 |
112.7 |
-0.1 |
C4H6 |
Bicyclo[1.1.0]butane |
60.0 |
60.0 |
-0.0 |
C4H6 |
Bicyclo[1.1.0]butane |
60.0 |
60.0 |
0.0 |
C4H6 |
Bicyclo[1.1.0]butane |
98.3 |
97.5 |
0.8 |
C5H8 |
Spiropentane |
63.4 |
62.7 |
0.7 |
C10H8 |
Azulene |
109.7 |
110.0 |
-0.4 |
C10H8 |
Azulene |
108.4 |
108.8 |
-0.4 |
C10H8 |
Azulene |
106.8 |
106.2 |
0.5 |
C10H8 |
Azulene |
128.4 |
127.3 |
1.1 |
C10H8 |
Azulene |
128.1 |
128.7 |
-0.7 |
C10H8 |
Azulene |
128.7 |
129.1 |
-0.4 |
C10H8 |
Azulene |
129.8 |
129.8 |
0.0 |
C3H6S |
Thietane |
95.6 |
97.0 |
-1.4 |
C4H4Se |
selenophene |
114.6 |
115.0 |
-0.4 |
C3H4N2 |
1H-Pyrazole |
104.5 |
105.8 |
-1.3 |
C4H4N2 |
Pyridazine |
117.0 |
117.5 |
-0.5 |
C6F6 |
hexafluorobenzene |
120.0 |
120.0 |
-0.0 |
CH3CHFCH3 |
2-Fluoropropane |
113.5 |
113.1 |
0.4 |
C4H6O2 |
2,3-Butanedione |
116.3 |
115.0 |
1.3 |
C6H5F |
Fluorobenzene |
123.4 |
121.3 |
2.1 |
C6H5F |
Fluorobenzene |
117.9 |
119.3 |
-1.4 |
C6H5F |
Fluorobenzene |
120.5 |
120.2 |
0.3 |
C6H5F |
Fluorobenzene |
119.8 |
119.7 |
0.1 |
C6H6 |
Fulvene |
106.6 |
105.8 |
0.8 |
C6H6 |
Fulvene |
107.7 |
108.2 |
-0.4 |
C6H6 |
Fulvene |
109.0 |
108.9 |
0.0 |
C3H8O2 |
1,3-Propanediol |
112.0 |
111.7 |
0.3 |
C3O2 |
Carbon suboxide |
178.3 |
180.0 |
-1.7 |
C4H8O2 |
1,3-Dioxane |
107.7 |
108.8 |
-1.1 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
110.9 |
112.3 |
-1.4 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
115.2 |
113.5 |
1.7 |
C6H4Cl2 |
1,3-dichlorobenzene |
118.1 |
117.7 |
0.4 |
C6H4Cl2 |
1,3-dichlorobenzene |
122.3 |
122.2 |
0.1 |
C6H4Cl2 |
1,3-dichlorobenzene |
118.1 |
118.6 |
-0.5 |
C6H4Cl2 |
1,3-dichlorobenzene |
121.1 |
120.6 |
0.5 |
C5H6 |
1,3-Cyclopentadiene |
101.0 |
102.5 |
-1.5 |
C5H10 |
1-Butene, 2-methyl- |
125.2 |
121.9 |
3.3 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
122.9 |
123.5 |
-0.6 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
112.6 |
113.5 |
-0.9 |
C5H10O |
2-Butanone, 3-methyl- |
118.0 |
116.8 |
1.2 |
C5H10O |
2-Butanone, 3-methyl- |
108.0 |
112.1 |
-4.1 |
C5H10O |
2-Butanone, 3-methyl- |
113.4 |
110.0 |
3.4 |
C5H10O |
2-Butanone, 3-methyl- |
111.7 |
110.9 |
0.8 |
CH3CHCHCH3 |
2-Butene, (Z)- |
125.4 |
127.3 |
-1.9 |
CH2CCHCH3 |
1,2-Butadiene |
124.0 |
124.2 |
-0.2 |
C5H8 |
1,4-Pentadiene |
125.5 |
124.4 |
1.1 |
C5H8 |
1,4-Pentadiene |
108.9 |
110.3 |
-1.4 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
113.0 |
115.1 |
-2.1 |
C5H8 |
1,2-Butadiene, 3-methyl- |
116.4 |
115.7 |
0.7 |
C5H8 |
1,2-Butadiene, 3-methyl- |
121.8 |
122.2 |
-0.4 |
C4H10O |
Propane, 2-methoxy- |
112.7 |
112.0 |
0.7 |
C6H12 |
(E)-3-methylpent-2-ene |
124.5 |
128.1 |
-3.6 |
C6H12 |
(E)-3-methylpent-2-ene |
111.8 |
112.0 |
-0.2 |
C5H6S |
Thiophene, 3-methyl- |
123.0 |
122.9 |
0.1 |
CH3CHCHCH3 |
2-Butene, (E)- |
123.8 |
124.5 |
-0.7 |
C5H10 |
2-Pentene, (Z)- |
127.4 |
127.2 |
0.2 |
C5H10 |
2-Pentene, (Z)- |
112.4 |
110.9 |
1.5 |
C4H5N |
(E)-2-Butenenitrile |
123.2 |
123.2 |
-0.0 |
C5H12O |
Butane, 1-methoxy- |
111.1 |
111.9 |
-0.8 |
C8H8 |
cyclooctatetraene |
126.6 |
125.4 |
1.1 |
C5H10 |
2-Pentene, (E)- |
125.4 |
124.1 |
1.3 |
C5H10 |
2-Pentene, (E)- |
115.6 |
114.5 |
1.1 |
C6H6 |
Benzvalene |
105.7 |
106.1 |
-0.4 |
C2H3CCH |
1-Buten-3-yne |
123.1 |
123.7 |
-0.6 |
C2H3CCH |
1-Buten-3-yne |
177.9 |
179.3 |
-1.4 |
C5H8 |
Ethenylcyclopropane |
120.1 |
118.7 |
1.4 |
C5H8 |
Ethenylcyclopropane |
126.2 |
125.0 |
1.2 |
C3H7N |
Cyclopropylamine |
60.0 |
59.9 |
0.1 |
CH2CHCH2F |
Allyl Fluoride |
124.6 |
121.4 |
3.1 |
CH2CHCH2F |
Allyl Fluoride |
121.6 |
109.8 |
11.8 |
C4H6 |
Cyclobutene |
94.2 |
94.7 |
-0.5 |
C4H6 |
Cyclobutene |
85.8 |
85.3 |
0.5 |
C6H8 |
Bicyclo[2.1.1]hex-2-ene |
108.4 |
103.6 |
4.8 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
123.9 |
123.9 |
0.0 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
112.0 |
112.5 |
-0.5 |
CH2ClCCCl |
1,3-dichloropropyne |
182.7 |
178.2 |
4.5 |
C5H4O2 |
4-Cyclopentene-1,3-dione |
110.4 |
111.2 |
-0.8 |
C5H8 |
Cyclobutane, methylene- |
92.0 |
93.0 |
-1.0 |
C5H10S |
2H-Thiopyran, tetrahydro- |
112.3 |
112.3 |
-0.0 |
C5H10S |
2H-Thiopyran, tetrahydro- |
113.6 |
113.0 |
0.6 |
C4H6S |
Thiophene, 2,5-dihydro- |
116.8 |
118.3 |
-1.6 |
C3H5 |
Allyl radical |
124.6 |
124.7 |
-0.1 |
C6H8 |
(Z)-hexa-1,3,5-triene |
121.7 |
123.0 |
-1.3 |
C6H8 |
(Z)-hexa-1,3,5-triene |
124.4 |
126.5 |
-2.1 |
C3H4 |
cyclopropene |
50.8 |
50.1 |
0.7 |
C3H4 |
cyclopropene |
64.6 |
64.9 |
-0.4 |
CHOCHCHCH3 |
2-Butenal |
125.6 |
120.7 |
5.0 |
C3H4O |
Cyclopropanone |
57.7 |
57.6 |
0.1 |
C3H4O |
Cyclopropanone |
64.6 |
64.9 |
-0.3 |
C3H4O |
Methylketene |
122.6 |
123.6 |
-1.0 |
C4H6 |
Methylenecyclopropane |
63.9 |
63.9 |
0.0 |
C4H6 |
Methylenecyclopropane |
58.1 |
58.1 |
-0.0 |
C4H6 |
Methylenecyclopropane |
148.1 |
148.1 |
-0.0 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
129.1 |
131.3 |
-2.2 |
C5H6 |
Propellane |
95.1 |
92.7 |
2.4 |
C5H6 |
Propellane |
63.1 |
66.7 |
-3.6 |
C5H6 |
Cyclopropylacetylene |
119.3 |
118.7 |
0.6 |
C4H6 |
1-Methylcyclopropene |
152.8 |
73.8 |
79.0 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
115.6 |
114.8 |
0.8 |
C4H6O |
Cyclobutanone |
90.9 |
90.8 |
0.1 |
C4H6O |
Cyclobutanone |
88.0 |
87.6 |
0.4 |
C4H6O |
Cyclobutanone |
93.1 |
91.6 |
1.5 |
C4F6 |
perfluorobutadiene |
125.8 |
125.0 |
0.8 |
C6H8 |
1,4-Cyclohexadiene |
123.0 |
123.8 |
-0.8 |
C5H10 |
1-Butene, 2-methyl- |
116.0 |
111.9 |
4.1 |
C5H10 |
1-Butene, 2-methyl- |
122.5 |
122.1 |
0.4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
113.9 |
110.1 |
3.8 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
111.3 |
110.1 |
1.2 |
C6H5CCH |
phenylacetylene |
119.9 |
120.3 |
-0.4 |
C6H5CCH |
phenylacetylene |
119.8 |
120.1 |
-0.3 |
C6H5CCH |
phenylacetylene |
120.8 |
119.4 |
1.4 |
C7H12 |
Norbornane |
109.0 |
107.5 |
1.5 |
C7H12 |
Norbornane |
102.7 |
103.2 |
-0.5 |
C7H12 |
Norbornane |
93.4 |
94.7 |
-1.3 |
C7H12 |
Norbornane |
102.0 |
101.6 |
0.4 |
C8H8 |
cubane |
90.0 |
90.0 |
0.0 |
C12H8 |
biphenylene |
122.5 |
122.2 |
0.3 |
C12H8 |
biphenylene |
122.5 |
121.9 |
0.6 |
C12H8 |
biphenylene |
115.0 |
115.8 |
-0.8 |
C5H8O |
Cyclopentanone |
103.0 |
103.7 |
-0.7 |
C5H8O |
Cyclopentanone |
104.5 |
104.6 |
-0.1 |
C5H8O |
Cyclopentanone |
110.5 |
108.2 |
2.3 |
CH2CHCH3 |
Propene |
124.8 |
124.4 |
0.4 |
C6H12 |
Cyclohexane |
111.3 |
110.7 |
0.6 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
112.1 |
110.7 |
1.4 |
CHCCH2CH3 |
1-Butyne |
111.9 |
111.8 |
0.1 |
C6H5CH2CH3 |
Ethylbenzene |
111.8 |
110.8 |
1.0 |
C10H8 |
naphthalene |
119.4 |
119.0 |
0.4 |