species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.652 |
|
|
ClF3 |
Chlorine trifluoride |
4.100 |
7.483 |
-3.384 |
SiH3Cl |
chlorosilane |
6.314 |
9.113 |
-2.799 |
ClF3 |
Chlorine trifluoride |
4.719 |
7.483 |
-2.764 |
BCl3 |
Borane, trichloro- |
8.031 |
8.700 |
-0.669 |
CS2 |
Carbon disulfide |
8.098 |
8.749 |
-0.650 |
N2O4 |
Dinitrogen tetroxide |
5.901 |
6.495 |
-0.594 |
AsCl3 |
Arsenous trichloride |
10.903 |
11.370 |
-0.467 |
BrCN |
Cyanogen bromide |
5.377 |
5.824 |
-0.447 |
CH2Cl2 |
Methylene chloride |
6.222 |
6.659 |
-0.438 |
O3 |
Ozone |
2.646 |
3.079 |
-0.434 |
CH2Br2 |
dibromomethane |
8.266 |
8.680 |
-0.414 |
C2H4S |
Thiirane |
6.557 |
6.910 |
-0.353 |
CH3Br |
methyl bromide |
5.263 |
5.610 |
-0.347 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.174 |
6.499 |
-0.326 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.189 |
6.499 |
-0.311 |
C2H6O2S |
Dimethyl sulfone |
8.095 |
8.401 |
-0.305 |
HBr |
hydrogen bromide |
3.312 |
3.616 |
-0.304 |
H2Se |
Hydrogen selenide |
4.480 |
4.770 |
-0.290 |
CH3SCH3 |
Dimethyl sulfide |
7.277 |
7.550 |
-0.273 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.162 |
8.401 |
-0.239 |
NO2 |
Nitrogen dioxide |
2.682 |
2.910 |
-0.228 |
NH2CH2CH2CH3 |
1-Propanamine |
7.482 |
7.700 |
-0.218 |
C2H4O |
Ethylene oxide |
4.221 |
4.431 |
-0.210 |
C3H6 |
Cyclopropane |
5.439 |
5.640 |
-0.201 |
AsH3 |
Arsine |
5.279 |
5.468 |
-0.189 |
CH2F2 |
Methane, difluoro- |
2.579 |
2.761 |
-0.181 |
C5H10O |
3-Pentanone |
9.750 |
9.930 |
-0.180 |
H2CO |
Formaldehyde |
2.595 |
2.770 |
-0.174 |
S |
Sulfur atom |
2.731 |
2.900 |
-0.169 |
N2O |
Nitrous oxide |
2.830 |
2.998 |
-0.167 |
C4H10O |
Methyl propyl ether |
8.693 |
8.860 |
-0.167 |
NF3 |
Nitrogen trifluoride |
2.644 |
2.810 |
-0.165 |
CH2CHCHO |
Acrolein |
6.220 |
6.379 |
-0.160 |
CH3CH2OH |
Ethanol |
4.963 |
5.112 |
-0.150 |
CH2CO |
Ketene |
4.251 |
4.400 |
-0.149 |
CH3OCH3 |
Dimethyl ether |
5.012 |
5.160 |
-0.147 |
H2O |
Water |
1.360 |
1.501 |
-0.141 |
CH3Cl |
Methyl chloride |
4.279 |
4.416 |
-0.137 |
CF3Br |
Bromotrifluoromethane |
5.519 |
5.650 |
-0.132 |
Br2 |
Bromine diatomic |
6.300 |
6.431 |
-0.131 |
OCS |
Carbonyl sulfide |
4.969 |
5.090 |
-0.121 |
CH3CH2SH |
ethanethiol |
7.258 |
7.380 |
-0.121 |
CHF3 |
Methane, trifluoro- |
2.682 |
2.801 |
-0.119 |
CH3CH2CHO |
Propanal |
6.233 |
6.350 |
-0.117 |
CH3CCH |
propyne |
5.438 |
5.550 |
-0.112 |
H2S |
Hydrogen sulfide |
3.523 |
3.631 |
-0.108 |
CH3CH2SH |
ethanethiol |
7.277 |
7.380 |
-0.103 |
CF3Cl |
Methane, chlorotrifluoro- |
4.548 |
4.650 |
-0.102 |
SO2 |
Sulfur dioxide |
3.782 |
3.882 |
-0.101 |
C2N2 |
Cyanogen |
4.916 |
5.015 |
-0.098 |
HCl |
Hydrogen chloride |
2.422 |
2.515 |
-0.092 |
N2H4 |
Hydrazine |
3.370 |
3.460 |
-0.090 |
O2 |
Oxygen diatomic |
1.474 |
1.562 |
-0.088 |
CH3CH2CH2CH3 |
Butane |
7.937 |
8.020 |
-0.083 |
CH3NO2 |
Methane, nitro- |
4.717 |
4.800 |
-0.082 |
HCN |
Hydrogen cyanide |
2.513 |
2.593 |
-0.080 |
CH3OH |
Methyl alcohol |
3.130 |
3.210 |
-0.080 |
HCOOH |
Formic acid |
3.245 |
3.319 |
-0.074 |
C6H5CHO |
benzaldehyde |
12.732 |
12.800 |
-0.068 |
GeF4 |
Germanium tetrafluoride |
3.985 |
4.050 |
-0.065 |
C2H5Br |
Ethyl bromide |
7.216 |
7.280 |
-0.065 |
HF |
Hydrogen fluoride |
0.739 |
0.800 |
-0.061 |
CH2ClCH2OH |
2-Chloroethanol |
6.821 |
6.880 |
-0.059 |
NO |
Nitric oxide |
1.643 |
1.698 |
-0.055 |
F2 |
Fluorine diatomic |
1.109 |
1.160 |
-0.051 |
C4H4O |
Furan |
7.182 |
7.230 |
-0.048 |
Si2H6 |
disilane |
9.371 |
9.410 |
-0.039 |
C2H4 |
Ethylene |
4.150 |
4.188 |
-0.038 |
C2H5CN |
ethyl cyanide |
6.202 |
6.240 |
-0.038 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.932 |
7.969 |
-0.037 |
H2+ |
Hydrogen cation |
0.435 |
0.469 |
-0.034 |
CH3F |
Methyl fluoride |
2.506 |
2.540 |
-0.034 |
CO2 |
Carbon dioxide |
2.473 |
2.507 |
-0.034 |
NH3 |
Ammonia |
2.070 |
2.103 |
-0.033 |
C2H2 |
Acetylene |
3.455 |
3.487 |
-0.032 |
CF3CHF2 |
pentafluoroethane |
4.594 |
4.623 |
-0.029 |
CH3COCH3 |
Acetone |
6.242 |
6.270 |
-0.028 |
CO |
Carbon monoxide |
1.927 |
1.953 |
-0.026 |
HCOOH |
Formic acid |
3.311 |
3.319 |
-0.009 |
B2H6 |
Diborane |
5.114 |
5.115 |
-0.001 |
HCOOC2H5 |
Ethyl formate |
6.886 |
6.880 |
0.005 |
SO3 |
Sulfur trioxide |
4.306 |
4.297 |
0.008 |
CH2CHCHO |
Acrolein |
6.401 |
6.379 |
0.022 |
SiH4 |
Silane |
4.815 |
4.777 |
0.037 |
CF2Cl2 |
difluorodichloromethane |
6.411 |
6.370 |
0.040 |
N2 |
Nitrogen diatomic |
1.752 |
1.710 |
0.042 |
P |
Phosphorus atom |
3.684 |
3.630 |
0.054 |
C3H7OH |
1-Propanol |
6.728 |
6.670 |
0.058 |
CH2CHCH3 |
Propene |
6.048 |
5.990 |
0.059 |
CHCl3 |
Chloroform |
8.190 |
8.129 |
0.061 |
C4H8O2 |
Ethyl acetate |
8.684 |
8.620 |
0.064 |
CH3NH2 |
methyl amine |
3.823 |
3.754 |
0.070 |
C2H6 |
Ethane |
4.297 |
4.226 |
0.071 |
CH4 |
Methane |
2.527 |
2.448 |
0.079 |
As4 |
Arsenic tetramer |
17.372 |
17.293 |
0.079 |
CH2CHCH2CH3 |
1-Butene |
7.923 |
7.830 |
0.093 |
C3H4N2 |
1H-Imidazole |
7.196 |
7.090 |
0.106 |
CH3CN |
Acetonitrile |
4.386 |
4.280 |
0.106 |
C3H6O3 |
1,3,5-Trioxane |
7.133 |
7.020 |
0.114 |
C4H5N |
Pyrrole |
8.055 |
7.940 |
0.116 |
CCl4 |
Carbon tetrachloride |
10.118 |
10.002 |
0.116 |
SF6 |
Sulfur Hexafluoride |
4.622 |
4.490 |
0.132 |
C3H8 |
Propane |
6.111 |
5.921 |
0.189 |
CH3SH |
Methanethiol |
5.380 |
5.186 |
0.194 |
CH3CHO |
Acetaldehyde |
4.485 |
4.278 |
0.207 |
C10H8 |
naphthalene |
17.679 |
17.400 |
0.279 |
PH3 |
Phosphine |
4.532 |
4.237 |
0.295 |
C6H6 |
Benzene |
10.260 |
9.959 |
0.301 |
PF5 |
Phosphorus pentafluoride |
3.959 |
3.650 |
0.309 |
CH2CCH2 |
allene |
6.099 |
5.690 |
0.409 |
GeH4 |
Germane |
5.261 |
4.770 |
0.490 |
C3F6 |
hexafluoropropene |
6.331 |
5.838 |
0.493 |
N2 |
Nitrogen diatomic |
3.155 |
1.710 |
1.445 |