species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.784 |
|
|
SiH3Cl |
chlorosilane |
6.285 |
9.113 |
-2.828 |
ClF3 |
Chlorine trifluoride |
4.910 |
7.483 |
-2.574 |
N2 |
Nitrogen diatomic |
0.189 |
1.710 |
-1.521 |
HCCCl |
Chloroacetylene |
5.420 |
6.070 |
-0.649 |
BCl3 |
Borane, trichloro- |
8.083 |
8.700 |
-0.617 |
CS2 |
Carbon disulfide |
8.233 |
8.749 |
-0.516 |
CSe2 |
Carbon diselenide |
10.840 |
11.269 |
-0.430 |
BrCN |
Cyanogen bromide |
5.394 |
5.824 |
-0.430 |
O3 |
Ozone |
2.656 |
3.079 |
-0.423 |
CH2Cl2 |
Methylene chloride |
6.260 |
6.659 |
-0.400 |
CH2Br2 |
dibromomethane |
8.335 |
8.680 |
-0.346 |
HBr |
hydrogen bromide |
3.279 |
3.616 |
-0.337 |
CH3Br |
methyl bromide |
5.281 |
5.610 |
-0.329 |
H2Se |
Hydrogen selenide |
4.441 |
4.770 |
-0.329 |
CH3CH2CH2CN |
Butanenitrile |
8.110 |
8.400 |
-0.290 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.219 |
6.499 |
-0.281 |
C2H4S |
Thiirane |
6.634 |
6.910 |
-0.276 |
Cl2 |
Chlorine diatomic |
4.368 |
4.610 |
-0.242 |
AsH3 |
Arsine |
5.237 |
5.468 |
-0.231 |
AsCl3 |
Arsenous trichloride |
11.152 |
11.370 |
-0.218 |
CH3SCH3 |
Dimethyl sulfide |
7.367 |
7.550 |
-0.183 |
NO2 |
Nitrogen dioxide |
2.729 |
2.910 |
-0.181 |
C3H6 |
Cyclopropane |
5.471 |
5.640 |
-0.169 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.244 |
8.401 |
-0.156 |
C5H8O |
Cyclopentanone |
9.096 |
9.250 |
-0.153 |
CH2F2 |
Methane, difluoro- |
2.611 |
2.761 |
-0.149 |
C2H4O |
Ethylene oxide |
4.290 |
4.431 |
-0.141 |
NH2CH2CH2CH3 |
1-Propanamine |
7.559 |
7.700 |
-0.140 |
H2CO |
Formaldehyde |
2.632 |
2.770 |
-0.138 |
CH3CCH |
propyne |
5.423 |
5.550 |
-0.127 |
CH3Cl |
Methyl chloride |
4.290 |
4.416 |
-0.126 |
H2S |
Hydrogen sulfide |
3.515 |
3.631 |
-0.115 |
Br2 |
Bromine diatomic |
6.319 |
6.431 |
-0.112 |
HCl |
Hydrogen chloride |
2.403 |
2.515 |
-0.112 |
H2O |
Water |
1.390 |
1.501 |
-0.111 |
CH3CH2OH |
Ethanol |
5.014 |
5.112 |
-0.098 |
N2O |
Nitrous oxide |
2.901 |
2.998 |
-0.097 |
Si2H6 |
disilane |
9.314 |
9.410 |
-0.096 |
O2 |
Oxygen diatomic |
1.473 |
1.562 |
-0.089 |
H2+ |
Hydrogen cation |
0.381 |
0.469 |
-0.089 |
CH3OCH3 |
Dimethyl ether |
5.072 |
5.160 |
-0.088 |
C5H10O |
3-Pentanone |
9.842 |
9.930 |
-0.087 |
HCN |
Hydrogen cyanide |
2.507 |
2.593 |
-0.086 |
CF3Br |
Bromotrifluoromethane |
5.564 |
5.650 |
-0.086 |
CH2CHCHO |
Acrolein |
6.297 |
6.379 |
-0.082 |
Ne |
Neon atom |
0.299 |
0.381 |
-0.082 |
C4H10O |
Methyl propyl ether |
8.779 |
8.860 |
-0.081 |
CH2CO |
Ketene |
4.321 |
4.400 |
-0.079 |
CH3CH2COOH |
Propanoic Acid |
6.883 |
6.960 |
-0.078 |
CHCCH2CH3 |
1-Butyne |
7.333 |
7.410 |
-0.077 |
NF3 |
Nitrogen trifluoride |
2.736 |
2.810 |
-0.074 |
CHF3 |
Methane, trifluoro- |
2.727 |
2.801 |
-0.074 |
B2H6 |
Diborane |
5.042 |
5.115 |
-0.073 |
C2N2 |
Cyanogen |
4.942 |
5.015 |
-0.072 |
C2H2 |
Acetylene |
3.422 |
3.487 |
-0.065 |
CF3Cl |
Methane, chlorotrifluoro- |
4.587 |
4.650 |
-0.063 |
CH3CH2CHO |
Propanal |
6.289 |
6.350 |
-0.060 |
CH3CH2SH |
ethanethiol |
7.319 |
7.380 |
-0.060 |
SiH4 |
Silane |
4.722 |
4.777 |
-0.055 |
NO |
Nitric oxide |
1.647 |
1.698 |
-0.051 |
HF |
Hydrogen fluoride |
0.752 |
0.800 |
-0.048 |
C2H4 |
Ethylene |
4.140 |
4.188 |
-0.048 |
C2H6O2S |
Dimethyl sulfone |
8.356 |
8.401 |
-0.045 |
CH3CH2CH2CH3 |
Butane |
7.977 |
8.020 |
-0.043 |
CH3OH |
Methyl alcohol |
3.169 |
3.210 |
-0.040 |
OCS |
Carbonyl sulfide |
5.051 |
5.090 |
-0.039 |
N2O4 |
Dinitrogen tetroxide |
6.466 |
6.495 |
-0.029 |
F2 |
Fluorine diatomic |
1.135 |
1.160 |
-0.025 |
CH3CH2SH |
ethanethiol |
7.355 |
7.380 |
-0.025 |
N2H4 |
Hydrazine |
3.439 |
3.460 |
-0.021 |
CH3F |
Methyl fluoride |
2.521 |
2.540 |
-0.018 |
CO |
Carbon monoxide |
1.935 |
1.953 |
-0.018 |
C2H5CN |
ethyl cyanide |
6.227 |
6.240 |
-0.013 |
C2H5Br |
Ethyl bromide |
7.271 |
7.280 |
-0.010 |
NH3 |
Ammonia |
2.095 |
2.103 |
-0.008 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.050 |
8.049 |
0.001 |
H2 |
Hydrogen diatomic |
0.794 |
0.787 |
0.007 |
CH2ClCH2OH |
2-Chloroethanol |
6.889 |
6.880 |
0.008 |
GeF4 |
Germanium tetrafluoride |
4.062 |
4.050 |
0.012 |
HCOOH |
Formic acid |
3.339 |
3.319 |
0.019 |
CH3NO2 |
Methane, nitro- |
4.828 |
4.800 |
0.028 |
N2 |
Nitrogen diatomic |
1.746 |
1.710 |
0.036 |
CO2 |
Carbon dioxide |
2.548 |
2.507 |
0.041 |
P |
Phosphorus atom |
3.672 |
3.630 |
0.042 |
CF3CHF2 |
pentafluoroethane |
4.669 |
4.623 |
0.046 |
CH3COCH3 |
Acetone |
6.327 |
6.270 |
0.057 |
CH4 |
Methane |
2.511 |
2.448 |
0.063 |
C4H4O |
Furan |
7.294 |
7.230 |
0.064 |
CH2CHCH3 |
Propene |
6.058 |
5.990 |
0.068 |
SeF6 |
Selenium hexafluoride |
5.389 |
5.320 |
0.070 |
C2H6 |
Ethane |
4.301 |
4.226 |
0.075 |
C6H12 |
hex-1-ene |
11.733 |
11.650 |
0.082 |
CF2Cl2 |
difluorodichloromethane |
6.459 |
6.370 |
0.088 |
SO2 |
Sulfur dioxide |
3.972 |
3.882 |
0.089 |
CH2CHCHO |
Acrolein |
6.474 |
6.379 |
0.094 |
HCOOH |
Formic acid |
3.415 |
3.319 |
0.096 |
C4H10O |
1-Butanol |
8.670 |
8.570 |
0.101 |
CH3CN |
Acetonitrile |
4.391 |
4.280 |
0.112 |
CH3NH2 |
methyl amine |
3.866 |
3.754 |
0.112 |
HCOOC2H5 |
Ethyl formate |
7.000 |
6.880 |
0.119 |
C3H7OH |
1-Propanol |
6.794 |
6.670 |
0.124 |
CH2CHCH2CH3 |
1-Butene |
7.958 |
7.830 |
0.128 |
CHCl3 |
Chloroform |
8.264 |
8.129 |
0.134 |
C6H5CHO |
benzaldehyde |
12.989 |
12.800 |
0.189 |
C10H22 |
Decane |
19.295 |
19.100 |
0.196 |
C4H8O2 |
Ethyl acetate |
8.823 |
8.620 |
0.203 |
C3H8 |
Propane |
6.131 |
5.921 |
0.209 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.192 |
7.969 |
0.222 |
CH3SH |
Methanethiol |
5.418 |
5.186 |
0.231 |
CCl4 |
Carbon tetrachloride |
10.237 |
10.002 |
0.234 |
C3H4N2 |
1H-Imidazole |
7.343 |
7.090 |
0.253 |
SO3 |
Sulfur trioxide |
4.555 |
4.297 |
0.258 |
C4H5N |
Pyrrole |
8.200 |
7.940 |
0.260 |
SF6 |
Sulfur Hexafluoride |
4.751 |
4.490 |
0.261 |
C3H6O3 |
1,3,5-Trioxane |
7.287 |
7.020 |
0.268 |
CH3CHO |
Acetaldehyde |
4.550 |
4.278 |
0.272 |
PH3 |
Phosphine |
4.519 |
4.237 |
0.282 |
PF5 |
Phosphorus pentafluoride |
4.013 |
3.650 |
0.363 |
As4 |
Arsenic tetramer |
17.698 |
17.293 |
0.405 |
GeH4 |
Germane |
5.196 |
4.770 |
0.426 |
CH2CCH2 |
allene |
6.117 |
5.690 |
0.427 |
C6H6 |
Benzene |
10.393 |
9.959 |
0.433 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.409 |
17.886 |
0.523 |
C4H2 |
Diacetylene |
7.339 |
6.811 |
0.528 |
C3F6 |
hexafluoropropene |
6.423 |
5.838 |
0.585 |
C10H8 |
naphthalene |
18.042 |
17.400 |
0.642 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.755 |
13.729 |
1.026 |
C10H8 |
Azulene |
19.845 |
15.520 |
4.325 |