species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.863 |
|
|
ClF3 |
Chlorine trifluoride |
4.279 |
7.483 |
-3.204 |
SiH3Cl |
chlorosilane |
6.401 |
9.113 |
-2.712 |
ClF3 |
Chlorine trifluoride |
4.871 |
7.483 |
-2.612 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
10.023 |
12.499 |
-2.476 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.107 |
10.000 |
-1.893 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.211 |
10.000 |
-1.789 |
BeH2 |
beryllium dihydride |
3.069 |
4.340 |
-1.271 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.118 |
11.301 |
-1.183 |
C6H5Br |
bromobenzene |
13.763 |
14.700 |
-0.937 |
C5H12O |
1-Pentanol |
10.666 |
11.581 |
-0.914 |
CH2CHCHCH2 |
1,3-Butadiene |
8.074 |
8.881 |
-0.807 |
CS2 |
Carbon disulfide |
8.123 |
8.749 |
-0.626 |
CSe2 |
Carbon diselenide |
10.673 |
11.269 |
-0.597 |
HCCCl |
Chloroacetylene |
5.484 |
6.070 |
-0.586 |
BCl3 |
Borane, trichloro- |
8.170 |
8.700 |
-0.530 |
PF3 |
Phosphorus trifluoride |
3.963 |
4.414 |
-0.451 |
C2H3Br |
vinyl bromide |
7.180 |
7.590 |
-0.410 |
BrCN |
Cyanogen bromide |
5.427 |
5.824 |
-0.397 |
O3 |
Ozone |
2.684 |
3.079 |
-0.395 |
C5H12 |
Propane, 2,2-dimethyl- |
9.890 |
10.240 |
-0.350 |
CH2Cl2 |
Methylene chloride |
6.353 |
6.659 |
-0.306 |
C6H12 |
Cyclohexane |
10.702 |
11.000 |
-0.298 |
HBr |
hydrogen bromide |
3.328 |
3.616 |
-0.288 |
C2H3Cl |
Ethene, chloro- |
6.124 |
6.410 |
-0.287 |
CH3CH2Cl |
Ethyl chloride |
6.304 |
6.590 |
-0.286 |
H2Se |
Hydrogen selenide |
4.499 |
4.770 |
-0.271 |
CH2CHCHCH2 |
1,3-Butadiene |
8.614 |
8.881 |
-0.267 |
N2O4 |
Dinitrogen tetroxide |
6.233 |
6.495 |
-0.262 |
CH3Br |
methyl bromide |
5.357 |
5.610 |
-0.253 |
C2H4S |
Thiirane |
6.684 |
6.910 |
-0.226 |
C6H12 |
Cyclohexane |
10.786 |
11.000 |
-0.214 |
Cl2 |
Chlorine diatomic |
4.402 |
4.610 |
-0.208 |
CH3CH2CH2CN |
Butanenitrile |
8.201 |
8.400 |
-0.199 |
NO2 |
Nitrogen dioxide |
2.713 |
2.910 |
-0.197 |
CH2Br2 |
dibromomethane |
8.486 |
8.680 |
-0.194 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.307 |
6.499 |
-0.193 |
Cl |
Chlorine atom |
1.990 |
2.180 |
-0.190 |
CHBr3 |
bromoform |
11.661 |
11.840 |
-0.179 |
Ar |
Argon atom |
1.486 |
1.664 |
-0.178 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.329 |
6.499 |
-0.170 |
AsH3 |
Arsine |
5.306 |
5.468 |
-0.162 |
PCl3 |
Phosphorus trichloride |
10.481 |
10.634 |
-0.152 |
N2O |
Nitrous oxide |
2.849 |
2.998 |
-0.148 |
PBr3 |
Phosphorus tribromide |
14.239 |
14.380 |
-0.140 |
CCl2O |
Phosgene |
6.659 |
6.790 |
-0.131 |
C3H6 |
Cyclopropane |
5.512 |
5.640 |
-0.128 |
O2 |
Oxygen diatomic |
1.437 |
1.562 |
-0.125 |
CHFCl2 |
fluorodichloromethane |
6.489 |
6.611 |
-0.122 |
CH2CO |
Ketene |
4.281 |
4.400 |
-0.119 |
Cl2CS |
Thiophosgene |
9.454 |
9.573 |
-0.119 |
H2CO |
Formaldehyde |
2.651 |
2.770 |
-0.119 |
C2H4O |
Ethylene oxide |
4.313 |
4.431 |
-0.118 |
CH2F2 |
Methane, difluoro- |
2.647 |
2.761 |
-0.113 |
OCS |
Carbonyl sulfide |
4.988 |
5.090 |
-0.102 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.672 |
7.769 |
-0.098 |
H2O |
Water |
1.404 |
1.501 |
-0.097 |
CH3SCH3 |
Dimethyl sulfide |
7.461 |
7.550 |
-0.089 |
AsCl3 |
Arsenous trichloride |
11.282 |
11.370 |
-0.088 |
C5H8O |
Cyclopentanone |
9.164 |
9.250 |
-0.086 |
C6H10O |
cyclohexanone |
10.976 |
11.061 |
-0.084 |
HCl |
Hydrogen chloride |
2.436 |
2.515 |
-0.079 |
O2 |
Oxygen diatomic |
1.484 |
1.562 |
-0.078 |
CH3CH2NH2 |
Ethylamine |
5.792 |
5.870 |
-0.077 |
Ne |
Neon atom |
0.304 |
0.381 |
-0.077 |
HCN |
Hydrogen cyanide |
2.519 |
2.593 |
-0.074 |
H2S |
Hydrogen sulfide |
3.559 |
3.631 |
-0.072 |
CH3Cl |
Methyl chloride |
4.346 |
4.416 |
-0.070 |
NF3 |
Nitrogen trifluoride |
2.748 |
2.810 |
-0.061 |
Br2 |
Bromine diatomic |
6.379 |
6.431 |
-0.052 |
NO |
Nitric oxide |
1.652 |
1.698 |
-0.047 |
C2N2 |
Cyanogen |
4.968 |
5.015 |
-0.046 |
NH2CH2CH2CH3 |
1-Propanamine |
7.655 |
7.700 |
-0.045 |
CHF3 |
Methane, trifluoro- |
2.759 |
2.801 |
-0.041 |
CH3CCH |
propyne |
5.511 |
5.550 |
-0.039 |
BF3 |
Borane, trifluoro- |
2.382 |
2.420 |
-0.038 |
HF |
Hydrogen fluoride |
0.765 |
0.800 |
-0.035 |
CH3CH2OH |
Ethanol |
5.078 |
5.112 |
-0.034 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.367 |
8.401 |
-0.033 |
CH2FCl |
fluorochloromethane |
4.481 |
4.509 |
-0.028 |
F2 |
Fluorine diatomic |
1.134 |
1.160 |
-0.027 |
C2H2 |
Acetylene |
3.461 |
3.487 |
-0.026 |
CH3CH2COOH |
Propanoic Acid |
6.934 |
6.960 |
-0.026 |
CO |
Carbon monoxide |
1.928 |
1.953 |
-0.025 |
CH2CHCHO |
Acrolein |
6.354 |
6.379 |
-0.025 |
H2+ |
Hydrogen cation |
0.448 |
0.469 |
-0.021 |
CH3COCH2CH3 |
2-Butanone |
8.173 |
8.190 |
-0.017 |
CH3OCH3 |
Dimethyl ether |
5.144 |
5.160 |
-0.016 |
CO2 |
Carbon dioxide |
2.498 |
2.507 |
-0.009 |
CH3COOH |
Acetic acid |
5.142 |
5.149 |
-0.008 |
C2H4 |
Ethylene |
4.180 |
4.188 |
-0.007 |
C2H6O2S |
Dimethyl sulfone |
8.394 |
8.401 |
-0.006 |
CF3Cl |
Methane, chlorotrifluoro- |
4.646 |
4.650 |
-0.004 |
CH3OH |
Methyl alcohol |
3.208 |
3.210 |
-0.001 |
CF3Br |
Bromotrifluoromethane |
5.650 |
5.650 |
-0.000 |
SO2 |
Sulfur dioxide |
3.883 |
3.882 |
0.000 |
B2H6 |
Diborane |
5.117 |
5.115 |
0.001 |
CF4 |
Carbon tetrafluoride |
2.832 |
2.824 |
0.007 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.039 |
8.030 |
0.009 |
CH3CH2CHO |
Propanal |
6.362 |
6.350 |
0.013 |
NH3 |
Ammonia |
2.117 |
2.103 |
0.014 |
N2H4 |
Hydrazine |
3.475 |
3.460 |
0.015 |
CH3F |
Methyl fluoride |
2.556 |
2.540 |
0.016 |
C2H6O2 |
1,2-Ethanediol |
5.730 |
5.710 |
0.020 |
C5H10O |
3-Pentanone |
9.953 |
9.930 |
0.024 |
HCOOH |
Formic acid |
3.344 |
3.319 |
0.025 |
H2 |
Hydrogen diatomic |
0.814 |
0.787 |
0.027 |
CH3NO2 |
Methane, nitro- |
4.827 |
4.800 |
0.027 |
D2 |
Deuterium diatomic |
0.814 |
0.783 |
0.031 |
CHCCH2CH3 |
1-Butyne |
7.447 |
7.410 |
0.037 |
CH3CH2SH |
ethanethiol |
7.417 |
7.380 |
0.037 |
C4H10O |
Methyl propyl ether |
8.898 |
8.860 |
0.039 |
C2H8N2 |
Ethylenediamine |
7.239 |
7.200 |
0.039 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.591 |
4.549 |
0.042 |
C5H10 |
2-Pentene, (E)- |
9.883 |
9.839 |
0.043 |
CHOCH2CH2CH3 |
Butanal |
8.224 |
8.180 |
0.044 |
N2 |
Nitrogen diatomic |
1.754 |
1.710 |
0.044 |
C5H11Cl |
Pentane, 1-chloro- |
12.052 |
12.000 |
0.052 |
SiH4 |
Silane |
4.831 |
4.777 |
0.053 |
C2H5CN |
ethyl cyanide |
6.294 |
6.240 |
0.054 |
CH3CH2CH2CH3 |
Butane |
8.077 |
8.020 |
0.057 |
CH3CH(CH3)CH3 |
Isobutane |
8.068 |
8.009 |
0.059 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.329 |
10.260 |
0.068 |
C5H12 |
Pentane |
9.953 |
9.879 |
0.074 |
C5H11N |
Piperidine |
10.400 |
10.320 |
0.080 |
CH3CH2SH |
ethanethiol |
7.461 |
7.380 |
0.082 |
C3H7NO |
dimethylformamide |
7.892 |
7.809 |
0.083 |
C4H4O |
Furan |
7.313 |
7.230 |
0.083 |
C5H5N |
Pyridine |
9.579 |
9.493 |
0.086 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.135 |
8.049 |
0.086 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.492 |
4.400 |
0.093 |
CHONH2 |
formamide |
4.173 |
4.080 |
0.093 |
GeF4 |
Germanium tetrafluoride |
4.144 |
4.050 |
0.094 |
CHONH2 |
formamide |
4.175 |
4.080 |
0.095 |
CF3CHF2 |
pentafluoroethane |
4.720 |
4.623 |
0.096 |
Si2H6 |
disilane |
9.506 |
9.410 |
0.096 |
CH2ClCH2OH |
2-Chloroethanol |
6.978 |
6.880 |
0.097 |
CH4 |
Methane |
2.547 |
2.448 |
0.099 |
C3H4N2 |
1H-Pyrazole |
7.334 |
7.230 |
0.104 |
HCOOH |
Formic acid |
3.423 |
3.319 |
0.104 |
C2H5Br |
Ethyl bromide |
7.394 |
7.280 |
0.114 |
C4H6O2 |
2,3-Butanedione |
8.316 |
8.201 |
0.115 |
C2H6 |
Ethane |
4.344 |
4.226 |
0.117 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.273 |
8.150 |
0.123 |
CH3COCH3 |
Acetone |
6.395 |
6.270 |
0.125 |
C2H6 |
Ethane |
4.358 |
4.226 |
0.131 |
P |
Phosphorus atom |
3.771 |
3.630 |
0.141 |
C5H10O |
2-Pentanone |
10.074 |
9.930 |
0.144 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.306 |
8.161 |
0.145 |
FCN |
Cyanogen fluoride |
2.695 |
2.550 |
0.145 |
CH2CHCH3 |
Propene |
6.138 |
5.990 |
0.148 |
CH2CHCHO |
Acrolein |
6.528 |
6.379 |
0.149 |
C5H12O |
Propane, 1-ethoxy- |
10.830 |
10.680 |
0.150 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.032 |
7.880 |
0.151 |
SO3 |
Sulfur trioxide |
4.449 |
4.297 |
0.151 |
CH3CN |
Acetonitrile |
4.436 |
4.280 |
0.156 |
CHF2Cl |
difluorochloromethane |
4.597 |
4.440 |
0.158 |
CH3NH2 |
methyl amine |
3.912 |
3.754 |
0.159 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.278 |
10.120 |
0.159 |
C4H10O |
2-Butanol, (.+/-.)- |
8.733 |
8.570 |
0.164 |
HCOOC2H5 |
Ethyl formate |
7.048 |
6.880 |
0.168 |
C2F6 |
hexafluoroethane |
4.838 |
4.668 |
0.171 |
CH3CCCH3 |
2-Butyne |
7.651 |
7.480 |
0.171 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.174 |
8.000 |
0.174 |
B |
Boron atom |
3.205 |
3.030 |
0.175 |
CF2Cl2 |
difluorodichloromethane |
6.549 |
6.370 |
0.179 |
CH3COOCH3 |
methyl acetate |
6.990 |
6.811 |
0.179 |
BBr3 |
Boron tribromide |
11.530 |
11.351 |
0.179 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.059 |
9.879 |
0.179 |
SeF6 |
Selenium hexafluoride |
5.502 |
5.320 |
0.182 |
SiF4 |
Silicon tetrafluoride |
3.506 |
3.319 |
0.186 |
C6H5F |
Fluorobenzene |
10.392 |
10.200 |
0.192 |
GeCl4 |
Germanium Tetrachloride |
12.688 |
12.490 |
0.198 |
F2SO |
Thionyl Fluoride |
4.125 |
3.927 |
0.198 |
C4H10O |
1-Butanol |
8.778 |
8.570 |
0.208 |
C3H7OH |
1-Propanol |
6.880 |
6.670 |
0.210 |
C4H8O2 |
1,4-Dioxane |
8.643 |
8.430 |
0.212 |
CHOCHCHCH3 |
2-Butenal |
8.716 |
8.500 |
0.216 |
C6H14 |
Hexane |
11.850 |
11.630 |
0.221 |
CFCl3 |
Trichloromonofluoromethane |
8.473 |
8.249 |
0.223 |
C6H5CHO |
benzaldehyde |
13.032 |
12.800 |
0.231 |
C2H5F |
fluoroethane |
4.397 |
4.164 |
0.233 |
C4H10O |
Ethoxy ethane |
8.963 |
8.730 |
0.233 |
CH2CHCH2CH3 |
1-Butene |
8.064 |
7.830 |
0.234 |
C3H7OH |
1-Propanol |
6.905 |
6.670 |
0.235 |
C6H5OCH3 |
Anisole |
13.337 |
13.100 |
0.237 |
C6H12 |
hex-1-ene |
11.888 |
11.650 |
0.238 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.239 |
8.000 |
0.238 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.127 |
7.880 |
0.247 |
C10H16 |
adamantane |
16.180 |
15.930 |
0.250 |
C3H7ONO |
Propyl nitrite |
8.753 |
8.500 |
0.253 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.093 |
7.830 |
0.262 |
CH3OCHO |
methyl formate |
5.314 |
5.050 |
0.264 |
C3H4N2 |
1H-Imidazole |
7.354 |
7.090 |
0.264 |
CHCl3 |
Chloroform |
8.393 |
8.129 |
0.264 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.935 |
6.670 |
0.265 |
C4H5N |
Pyrrole |
8.211 |
7.940 |
0.271 |
C6H5OH |
phenol |
11.181 |
10.909 |
0.271 |
C4H8O2 |
Ethyl acetate |
8.899 |
8.620 |
0.279 |
CH3CONH2 |
Acetamide |
5.952 |
5.670 |
0.282 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.253 |
7.969 |
0.284 |
C3F8 |
perfluoropropane |
6.812 |
6.525 |
0.287 |
C3H8 |
Propane |
6.211 |
5.921 |
0.290 |
CH3SH |
Methanethiol |
5.484 |
5.186 |
0.297 |
C3H8O3 |
1,2,3-Propanetriol |
8.161 |
7.860 |
0.301 |
CH2CHCH2CH2CH3 |
1-pentene |
9.970 |
9.650 |
0.320 |
CH3CHO |
Acetaldehyde |
4.603 |
4.278 |
0.325 |
SF6 |
Sulfur Hexafluoride |
4.816 |
4.490 |
0.326 |
C3H6O3 |
1,3,5-Trioxane |
7.358 |
7.020 |
0.338 |
PH3 |
Phosphine |
4.578 |
4.237 |
0.341 |
P4 |
Phosphorus tetramer |
13.931 |
13.589 |
0.343 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.936 |
9.591 |
0.346 |
SiCl4 |
Silane, tetrachloro- |
11.629 |
11.269 |
0.359 |
As4 |
Arsenic tetramer |
17.664 |
17.293 |
0.371 |
C4H5N |
(E)-2-Butenenitrile |
8.582 |
8.201 |
0.382 |
CCl4 |
Carbon tetrachloride |
10.391 |
10.002 |
0.388 |
C7H16 |
heptane |
13.761 |
13.371 |
0.390 |
C6H10 |
1-Hexyne |
11.294 |
10.900 |
0.393 |
CH3NHCH3 |
Dimethylamine |
5.847 |
5.447 |
0.400 |
C6H4O2 |
parabenzoquinone |
11.634 |
11.229 |
0.404 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.414 |
8.000 |
0.413 |
PF5 |
Phosphorus pentafluoride |
4.066 |
3.650 |
0.416 |
C8H18 |
Octane |
15.681 |
15.239 |
0.442 |
C6H6 |
Benzene |
10.404 |
9.959 |
0.444 |
C10H22 |
Decane |
19.545 |
19.100 |
0.446 |
CHClCCl2 |
Trichloroethylene |
10.204 |
9.751 |
0.454 |
CH2CCH2 |
allene |
6.167 |
5.690 |
0.477 |
CO |
Carbon monoxide |
2.472 |
1.953 |
0.519 |
GeH4 |
Germane |
5.328 |
4.770 |
0.558 |
C4H4S |
Thiophene |
9.615 |
9.010 |
0.605 |
C3H2N2 |
Malononitrile |
6.421 |
5.790 |
0.631 |
C4H2 |
Diacetylene |
7.451 |
6.811 |
0.640 |
C4H2 |
Diacetylene |
7.451 |
6.811 |
0.640 |
C3F6 |
hexafluoropropene |
6.485 |
5.838 |
0.646 |
C6H5NH2 |
aniline |
12.234 |
11.581 |
0.654 |
C10H8 |
naphthalene |
18.079 |
17.400 |
0.680 |
C6H5CHCH2 |
Styrene |
15.121 |
14.409 |
0.712 |
C6H5Cl |
chlorobenzene |
12.581 |
11.861 |
0.720 |
N(CH3)3 |
Trimethylamine |
7.859 |
7.076 |
0.784 |
C5H8 |
Spiropentane |
8.856 |
8.049 |
0.807 |
C2H5SC2H5 |
Diethyl sulfide |
11.407 |
10.549 |
0.858 |
C3H5Cl |
1-Propene, 3-chloro- |
8.261 |
7.400 |
0.860 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.761 |
17.886 |
0.875 |
C6H5CN |
phenyl cyanide |
13.047 |
11.981 |
1.066 |
C5H12 |
Butane, 2-methyl- |
9.866 |
8.770 |
1.096 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.863 |
13.729 |
1.134 |
N2 |
Nitrogen diatomic |
2.872 |
1.710 |
1.162 |
C6F6 |
hexafluorobenzene |
10.790 |
9.580 |
1.210 |
B3N3H6 |
borazine |
9.386 |
8.000 |
1.386 |
C10H8 |
Azulene |
19.764 |
15.520 |
4.244 |