species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.697 |
|
|
ClF3 |
Chlorine trifluoride |
4.135 |
7.483 |
-3.349 |
SiH3Cl |
chlorosilane |
6.355 |
9.113 |
-2.758 |
ClF3 |
Chlorine trifluoride |
4.768 |
7.483 |
-2.716 |
CS2 |
Carbon disulfide |
8.139 |
8.749 |
-0.609 |
HCCCl |
Chloroacetylene |
5.513 |
6.070 |
-0.556 |
PF3 |
Phosphorus trifluoride |
3.896 |
4.414 |
-0.518 |
BCl3 |
Borane, trichloro- |
8.246 |
8.700 |
-0.454 |
N2O4 |
Dinitrogen tetroxide |
6.091 |
6.495 |
-0.404 |
C2H6O2S |
Dimethyl sulfone |
7.997 |
8.401 |
-0.404 |
C2H3Br |
vinyl bromide |
7.203 |
7.590 |
-0.387 |
O3 |
Ozone |
2.715 |
3.079 |
-0.364 |
CH3CH2Cl |
Ethyl chloride |
6.248 |
6.590 |
-0.342 |
BrCN |
Cyanogen bromide |
5.496 |
5.824 |
-0.328 |
C2H3Cl |
Ethene, chloro- |
6.098 |
6.410 |
-0.312 |
C2H4S |
Thiirane |
6.598 |
6.910 |
-0.312 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.502 |
7.769 |
-0.268 |
PCl3 |
Phosphorus trichloride |
10.372 |
10.634 |
-0.262 |
C3H6 |
Cyclopropane |
5.386 |
5.640 |
-0.254 |
CH2Cl2 |
Methylene chloride |
6.407 |
6.659 |
-0.252 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.269 |
6.499 |
-0.231 |
NH2CH2CH2CH3 |
1-Propanamine |
7.491 |
7.700 |
-0.209 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.294 |
6.499 |
-0.205 |
CH3SCH3 |
Dimethyl sulfide |
7.346 |
7.550 |
-0.204 |
C2H4O |
Ethylene oxide |
4.232 |
4.431 |
-0.199 |
AsCl3 |
Arsenous trichloride |
11.189 |
11.370 |
-0.182 |
NO2 |
Nitrogen dioxide |
2.730 |
2.910 |
-0.180 |
C5H10O |
3-Pentanone |
9.755 |
9.930 |
-0.175 |
PBr3 |
Phosphorus tribromide |
14.205 |
14.380 |
-0.175 |
CH2CO |
Ketene |
4.233 |
4.400 |
-0.166 |
CH3CH2NH2 |
Ethylamine |
5.706 |
5.870 |
-0.164 |
CH2CHCHO |
Acrolein |
6.218 |
6.379 |
-0.161 |
N2O |
Nitrous oxide |
2.844 |
2.998 |
-0.154 |
CH3Br |
methyl bromide |
5.457 |
5.610 |
-0.153 |
AsH3 |
Arsine |
5.317 |
5.468 |
-0.151 |
C4H10O |
Methyl propyl ether |
8.710 |
8.860 |
-0.150 |
CH3CH2OH |
Ethanol |
4.986 |
5.112 |
-0.127 |
CH3CH(CH3)CH3 |
Isobutane |
7.885 |
8.009 |
-0.124 |
H2CO |
Formaldehyde |
2.645 |
2.770 |
-0.124 |
H2Se |
Hydrogen selenide |
4.646 |
4.770 |
-0.124 |
CH3CCH |
propyne |
5.429 |
5.550 |
-0.121 |
CH3OCH3 |
Dimethyl ether |
5.041 |
5.160 |
-0.119 |
CH3CH2CH2CH3 |
Butane |
7.902 |
8.020 |
-0.118 |
CH2F2 |
Methane, difluoro- |
2.646 |
2.761 |
-0.114 |
CH3CH2CHO |
Propanal |
6.244 |
6.350 |
-0.106 |
B2H6 |
Diborane |
5.011 |
5.115 |
-0.105 |
SO2 |
Sulfur dioxide |
3.780 |
3.882 |
-0.103 |
C2N2 |
Cyanogen |
4.914 |
5.015 |
-0.101 |
CCl2O |
Phosgene |
6.692 |
6.790 |
-0.098 |
C2H4 |
Ethylene |
4.096 |
4.188 |
-0.092 |
HCN |
Hydrogen cyanide |
2.506 |
2.593 |
-0.087 |
CH3COOH |
Acetic acid |
5.063 |
5.149 |
-0.087 |
Cl2 |
Chlorine diatomic |
4.524 |
4.610 |
-0.086 |
C4H4O |
Furan |
7.150 |
7.230 |
-0.080 |
H2O |
Water |
1.428 |
1.501 |
-0.073 |
C6H5CHO |
benzaldehyde |
12.729 |
12.800 |
-0.072 |
CHFCl2 |
fluorodichloromethane |
6.539 |
6.611 |
-0.071 |
OCS |
Carbonyl sulfide |
5.021 |
5.090 |
-0.069 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.334 |
8.401 |
-0.066 |
Si2H6 |
disilane |
9.344 |
9.410 |
-0.065 |
C2H5CN |
ethyl cyanide |
6.184 |
6.240 |
-0.056 |
NF3 |
Nitrogen trifluoride |
2.754 |
2.810 |
-0.056 |
CH3CH2SH |
ethanethiol |
7.324 |
7.380 |
-0.055 |
C2H2 |
Acetylene |
3.438 |
3.487 |
-0.049 |
HBr |
hydrogen bromide |
3.570 |
3.616 |
-0.046 |
CH2Br2 |
dibromomethane |
8.635 |
8.680 |
-0.045 |
CHBr3 |
bromoform |
11.796 |
11.840 |
-0.044 |
CH3OH |
Methyl alcohol |
3.167 |
3.210 |
-0.043 |
CH3Cl |
Methyl chloride |
4.376 |
4.416 |
-0.040 |
BF3 |
Borane, trifluoro- |
2.381 |
2.420 |
-0.039 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.843 |
7.880 |
-0.037 |
CH3NO2 |
Methane, nitro- |
4.764 |
4.800 |
-0.036 |
SO3 |
Sulfur trioxide |
4.262 |
4.297 |
-0.035 |
N2H4 |
Hydrazine |
3.427 |
3.460 |
-0.034 |
CH3CH2SH |
ethanethiol |
7.348 |
7.380 |
-0.031 |
CHF3 |
Methane, trifluoro- |
2.770 |
2.801 |
-0.031 |
H2+ |
Hydrogen cation |
0.441 |
0.469 |
-0.028 |
O2 |
Oxygen diatomic |
1.540 |
1.562 |
-0.022 |
CO |
Carbon monoxide |
1.936 |
1.953 |
-0.018 |
SiH4 |
Silane |
4.764 |
4.777 |
-0.014 |
CH3COCH3 |
Acetone |
6.265 |
6.270 |
-0.004 |
NO |
Nitric oxide |
1.695 |
1.698 |
-0.003 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.968 |
7.969 |
-0.001 |
CH3F |
Methyl fluoride |
2.540 |
2.540 |
0.000 |
HCOOH |
Formic acid |
3.320 |
3.319 |
0.001 |
CH2CHCH3 |
Propene |
5.993 |
5.990 |
0.003 |
GeF4 |
Germanium tetrafluoride |
4.055 |
4.050 |
0.005 |
CH2FCl |
fluorochloromethane |
4.516 |
4.509 |
0.007 |
CO2 |
Carbon dioxide |
2.518 |
2.507 |
0.011 |
CH3OCHO |
methyl formate |
5.061 |
5.050 |
0.011 |
CH2CHCHO |
Acrolein |
6.394 |
6.379 |
0.014 |
NH3 |
Ammonia |
2.119 |
2.103 |
0.016 |
HF |
Hydrogen fluoride |
0.817 |
0.800 |
0.016 |
H2 |
Hydrogen diatomic |
0.815 |
0.787 |
0.028 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.060 |
8.030 |
0.030 |
H2S |
Hydrogen sulfide |
3.661 |
3.631 |
0.031 |
CH2CHCH2CH3 |
1-Butene |
7.865 |
7.830 |
0.035 |
C4H10O |
1-Butanol |
8.604 |
8.570 |
0.035 |
N2 |
Nitrogen diatomic |
1.746 |
1.710 |
0.036 |
HCOOC2H5 |
Ethyl formate |
6.917 |
6.880 |
0.037 |
CH2ClCH2OH |
2-Chloroethanol |
6.920 |
6.880 |
0.039 |
F2 |
Fluorine diatomic |
1.200 |
1.160 |
0.040 |
CF3Cl |
Methane, chlorotrifluoro- |
4.690 |
4.650 |
0.040 |
C2H6 |
Ethane |
4.267 |
4.226 |
0.041 |
CHONH2 |
formamide |
4.123 |
4.080 |
0.044 |
CH4 |
Methane |
2.499 |
2.448 |
0.051 |
HCl |
Hydrogen chloride |
2.568 |
2.515 |
0.054 |
C4H5N |
Pyrrole |
8.007 |
7.940 |
0.067 |
HCOOH |
Formic acid |
3.394 |
3.319 |
0.075 |
CF3CHF2 |
pentafluoroethane |
4.699 |
4.623 |
0.075 |
C3H7OH |
1-Propanol |
6.747 |
6.670 |
0.077 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.256 |
8.161 |
0.095 |
CF3Br |
Bromotrifluoromethane |
5.746 |
5.650 |
0.096 |
C4H8O2 |
Ethyl acetate |
8.716 |
8.620 |
0.096 |
C2H5Br |
Ethyl bromide |
7.377 |
7.280 |
0.097 |
CH3CN |
Acetonitrile |
4.377 |
4.280 |
0.098 |
CH3NH2 |
methyl amine |
3.851 |
3.754 |
0.098 |
C3H7OH |
1-Propanol |
6.772 |
6.670 |
0.102 |
As4 |
Arsenic tetramer |
17.396 |
17.293 |
0.103 |
C3H4N2 |
1H-Imidazole |
7.194 |
7.090 |
0.104 |
SF6 |
Sulfur Hexafluoride |
4.601 |
4.490 |
0.111 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.789 |
6.670 |
0.119 |
C3H8 |
Propane |
6.076 |
5.921 |
0.155 |
FCN |
Cyanogen fluoride |
2.708 |
2.550 |
0.158 |
C2H5F |
fluoroethane |
4.327 |
4.164 |
0.163 |
CH3CONH2 |
Acetamide |
5.845 |
5.670 |
0.176 |
C3H6O3 |
1,3,5-Trioxane |
7.200 |
7.020 |
0.181 |
C6H6 |
Benzene |
10.141 |
9.959 |
0.181 |
Br2 |
Bromine diatomic |
6.630 |
6.431 |
0.198 |
C10H8 |
naphthalene |
17.623 |
17.400 |
0.223 |
CF2Cl2 |
difluorodichloromethane |
6.599 |
6.370 |
0.228 |
CH3CHO |
Acetaldehyde |
4.521 |
4.278 |
0.243 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.090 |
7.830 |
0.260 |
CH3NHCH3 |
Dimethylamine |
5.724 |
5.447 |
0.277 |
CH3SH |
Methanethiol |
5.466 |
5.186 |
0.280 |
P |
Phosphorus atom |
3.916 |
3.630 |
0.286 |
PF5 |
Phosphorus pentafluoride |
3.937 |
3.650 |
0.287 |
CHCl3 |
Chloroform |
8.438 |
8.129 |
0.308 |
PH3 |
Phosphine |
4.570 |
4.237 |
0.333 |
CH2CCH2 |
allene |
6.030 |
5.690 |
0.340 |
CCl4 |
Carbon tetrachloride |
10.404 |
10.002 |
0.402 |
GeH4 |
Germane |
5.252 |
4.770 |
0.481 |
N(CH3)3 |
Trimethylamine |
7.661 |
7.076 |
0.585 |
C3F6 |
hexafluoropropene |
6.445 |
5.838 |
0.607 |
N2 |
Nitrogen diatomic |
2.631 |
1.710 |
0.921 |