species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.546 |
|
|
N2 |
Nitrogen diatomic |
-4.404 |
1.710 |
-6.114 |
ClF3 |
Chlorine trifluoride |
4.117 |
7.483 |
-3.367 |
SiH3Cl |
chlorosilane |
6.139 |
9.113 |
-2.974 |
ClF3 |
Chlorine trifluoride |
4.699 |
7.483 |
-2.784 |
NO2 |
Nitrogen dioxide |
1.324 |
2.910 |
-1.586 |
BeH2 |
beryllium dihydride |
2.852 |
4.340 |
-1.488 |
O3 |
Ozone |
2.309 |
3.079 |
-0.770 |
HCCCl |
Chloroacetylene |
5.402 |
6.070 |
-0.667 |
C2H3Br |
vinyl bromide |
6.989 |
7.590 |
-0.601 |
PBr3 |
Phosphorus tribromide |
13.783 |
14.380 |
-0.597 |
BCl3 |
Borane, trichloro- |
8.119 |
8.700 |
-0.581 |
PF3 |
Phosphorus trifluoride |
3.842 |
4.414 |
-0.572 |
CH3CH2CH2CN |
Butanenitrile |
7.851 |
8.400 |
-0.549 |
CH3CH2Cl |
Ethyl chloride |
6.108 |
6.590 |
-0.482 |
C2H6O2S |
Dimethyl sulfone |
7.919 |
8.401 |
-0.481 |
CHBr3 |
bromoform |
11.365 |
11.840 |
-0.475 |
Si2H6 |
disilane |
8.937 |
9.410 |
-0.473 |
C2H3Cl |
Ethene, chloro- |
5.951 |
6.410 |
-0.459 |
AsCl3 |
Arsenous trichloride |
10.934 |
11.370 |
-0.436 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.337 |
7.769 |
-0.432 |
PCl3 |
Phosphorus trichloride |
10.201 |
10.634 |
-0.432 |
BrCN |
Cyanogen bromide |
5.407 |
5.824 |
-0.417 |
C5H8O |
Cyclopentanone |
8.839 |
9.250 |
-0.411 |
C5H10O |
3-Pentanone |
9.519 |
9.930 |
-0.411 |
GeCl4 |
Germanium Tetrachloride |
12.091 |
12.490 |
-0.399 |
C4H10O |
Methyl propyl ether |
8.471 |
8.860 |
-0.389 |
CH2Cl2 |
Methylene chloride |
6.278 |
6.659 |
-0.381 |
NH2CH2CH2CH3 |
1-Propanamine |
7.318 |
7.700 |
-0.381 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.127 |
6.499 |
-0.373 |
C2H4S |
Thiirane |
6.543 |
6.910 |
-0.367 |
AsH3 |
Arsine |
5.106 |
5.468 |
-0.362 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.138 |
6.499 |
-0.361 |
CH3SCH3 |
Dimethyl sulfide |
7.216 |
7.550 |
-0.334 |
CHCCH2CH3 |
1-Butyne |
7.081 |
7.410 |
-0.328 |
C3H6 |
Cyclopropane |
5.316 |
5.640 |
-0.324 |
CH2Br2 |
dibromomethane |
8.357 |
8.680 |
-0.323 |
CH3CH2CH2CH3 |
Butane |
7.707 |
8.020 |
-0.312 |
CH2CHCHO |
Acrolein |
6.067 |
6.379 |
-0.312 |
CH3CH(CH3)CH3 |
Isobutane |
7.701 |
8.009 |
-0.308 |
CH3CH2NH2 |
Ethylamine |
5.569 |
5.870 |
-0.301 |
CH3CCH |
propyne |
5.254 |
5.550 |
-0.296 |
B2H6 |
Diborane |
4.824 |
5.115 |
-0.291 |
CH3Br |
methyl bromide |
5.325 |
5.610 |
-0.285 |
SeF6 |
Selenium hexafluoride |
5.041 |
5.320 |
-0.278 |
CS2 |
Carbon disulfide |
8.478 |
8.749 |
-0.271 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.131 |
8.401 |
-0.270 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.792 |
8.049 |
-0.258 |
CH3OCH3 |
Dimethyl ether |
4.902 |
5.160 |
-0.257 |
Cl2CS |
Thiophosgene |
9.316 |
9.573 |
-0.257 |
CH3CH2CHO |
Propanal |
6.093 |
6.350 |
-0.257 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.626 |
7.880 |
-0.254 |
H2Se |
Hydrogen selenide |
4.518 |
4.770 |
-0.252 |
CH3CH2COOH |
Propanoic Acid |
6.712 |
6.960 |
-0.249 |
SiH4 |
Silane |
4.533 |
4.777 |
-0.244 |
C2H4O |
Ethylene oxide |
4.187 |
4.431 |
-0.244 |
CH3CH2OH |
Ethanol |
4.874 |
5.112 |
-0.239 |
CHFCl2 |
fluorodichloromethane |
6.385 |
6.611 |
-0.226 |
C2N2 |
Cyanogen |
4.790 |
5.015 |
-0.225 |
O2 |
Oxygen diatomic |
1.357 |
1.562 |
-0.205 |
C2H5CN |
ethyl cyanide |
6.037 |
6.240 |
-0.203 |
CH3CH2SH |
ethanethiol |
7.177 |
7.380 |
-0.202 |
C6H5CHO |
benzaldehyde |
12.607 |
12.800 |
-0.193 |
CH3CH2SH |
ethanethiol |
7.190 |
7.380 |
-0.190 |
C2H4 |
Ethylene |
4.001 |
4.188 |
-0.187 |
CH2CHCH2CH3 |
1-Butene |
7.646 |
7.830 |
-0.184 |
CH2F2 |
Methane, difluoro- |
2.579 |
2.761 |
-0.182 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.854 |
8.030 |
-0.176 |
H2CO |
Formaldehyde |
2.594 |
2.770 |
-0.175 |
O2 |
Oxygen diatomic |
1.388 |
1.562 |
-0.174 |
O2 |
Oxygen diatomic |
1.388 |
1.562 |
-0.174 |
CH2CHCH3 |
Propene |
5.820 |
5.990 |
-0.170 |
C4H10O |
1-Butanol |
8.402 |
8.570 |
-0.168 |
CSe2 |
Carbon diselenide |
11.109 |
11.269 |
-0.160 |
CCl2O |
Phosgene |
6.635 |
6.790 |
-0.154 |
GeF4 |
Germanium tetrafluoride |
3.902 |
4.050 |
-0.147 |
CH2CHCHO |
Acrolein |
6.235 |
6.379 |
-0.144 |
CH3COCH3 |
Acetone |
6.131 |
6.270 |
-0.139 |
CH3COOH |
Acetic acid |
5.015 |
5.149 |
-0.135 |
HBr |
hydrogen bromide |
3.482 |
3.616 |
-0.134 |
NO |
Nitric oxide |
1.565 |
1.698 |
-0.133 |
C2H2 |
Acetylene |
3.354 |
3.487 |
-0.133 |
C4H4O |
Furan |
7.098 |
7.230 |
-0.132 |
C2H5Br |
Ethyl bromide |
7.150 |
7.280 |
-0.130 |
HCN |
Hydrogen cyanide |
2.465 |
2.593 |
-0.128 |
Cl2 |
Chlorine diatomic |
4.485 |
4.610 |
-0.125 |
NF3 |
Nitrogen trifluoride |
2.686 |
2.810 |
-0.123 |
CH3Cl |
Methyl chloride |
4.301 |
4.416 |
-0.115 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.860 |
7.969 |
-0.110 |
CH3OH |
Methyl alcohol |
3.102 |
3.210 |
-0.108 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.065 |
8.161 |
-0.096 |
CH2ClCH2OH |
2-Chloroethanol |
6.785 |
6.880 |
-0.095 |
CHF3 |
Methane, trifluoro- |
2.708 |
2.801 |
-0.093 |
CH2FCl |
fluorochloromethane |
4.416 |
4.509 |
-0.093 |
H2O |
Water |
1.417 |
1.501 |
-0.084 |
CH2CO |
Ketene |
4.318 |
4.400 |
-0.082 |
CF3Br |
Bromotrifluoromethane |
5.570 |
5.650 |
-0.080 |
C3H7OH |
1-Propanol |
6.591 |
6.670 |
-0.079 |
C2H6 |
Ethane |
4.150 |
4.226 |
-0.076 |
N2H4 |
Hydrazine |
3.386 |
3.460 |
-0.074 |
C4H8O2 |
Ethyl acetate |
8.553 |
8.620 |
-0.067 |
CH3F |
Methyl fluoride |
2.474 |
2.540 |
-0.066 |
HCOOC2H5 |
Ethyl formate |
6.814 |
6.880 |
-0.066 |
C2H6 |
Ethane |
4.164 |
4.226 |
-0.062 |
CF3Cl |
Methane, chlorotrifluoro- |
4.590 |
4.650 |
-0.060 |
C3H7OH |
1-Propanol |
6.618 |
6.670 |
-0.052 |
CH3OCHO |
methyl formate |
5.005 |
5.050 |
-0.045 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.959 |
8.000 |
-0.042 |
N2O |
Nitrous oxide |
2.960 |
2.998 |
-0.038 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.632 |
6.670 |
-0.037 |
CF3CHF2 |
pentafluoroethane |
4.594 |
4.623 |
-0.029 |
H2S |
Hydrogen sulfide |
3.603 |
3.631 |
-0.027 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.863 |
17.886 |
-0.023 |
H2 |
Hydrogen diatomic |
0.768 |
0.787 |
-0.019 |
CH4 |
Methane |
2.434 |
2.448 |
-0.014 |
NH3 |
Ammonia |
2.093 |
2.103 |
-0.009 |
CH3CN |
Acetonitrile |
4.272 |
4.280 |
-0.007 |
CH3NO2 |
Methane, nitro- |
4.792 |
4.800 |
-0.007 |
SF6 |
Sulfur Hexafluoride |
4.484 |
4.490 |
-0.006 |
F2 |
Fluorine diatomic |
1.157 |
1.160 |
-0.003 |
HCOOH |
Formic acid |
3.317 |
3.319 |
-0.002 |
HF |
Hydrogen fluoride |
0.803 |
0.800 |
0.003 |
CO |
Carbon monoxide |
1.959 |
1.953 |
0.006 |
C3H8 |
Propane |
5.928 |
5.921 |
0.006 |
As4 |
Arsenic tetramer |
17.303 |
17.293 |
0.009 |
HCl |
Hydrogen chloride |
2.526 |
2.515 |
0.012 |
N2 |
Nitrogen diatomic |
1.722 |
1.710 |
0.012 |
CH3NH2 |
methyl amine |
3.775 |
3.754 |
0.021 |
C3H6O3 |
1,3,5-Trioxane |
7.055 |
7.020 |
0.035 |
SO2 |
Sulfur dioxide |
3.923 |
3.882 |
0.041 |
C2H5F |
fluoroethane |
4.214 |
4.164 |
0.050 |
CHONH2 |
formamide |
4.131 |
4.080 |
0.052 |
CHONH2 |
formamide |
4.131 |
4.080 |
0.052 |
BBr3 |
Boron tribromide |
11.408 |
11.351 |
0.057 |
HCOOH |
Formic acid |
3.379 |
3.319 |
0.060 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.893 |
7.830 |
0.063 |
C4H5N |
Pyrrole |
8.015 |
7.940 |
0.076 |
CF2Cl2 |
difluorodichloromethane |
6.449 |
6.370 |
0.079 |
F2SO |
Thionyl Fluoride |
4.014 |
3.927 |
0.087 |
Br2 |
Bromine diatomic |
6.519 |
6.431 |
0.088 |
C3H4N2 |
1H-Imidazole |
7.182 |
7.090 |
0.092 |
GeH4 |
Germane |
4.881 |
4.770 |
0.111 |
OCS |
Carbonyl sulfide |
5.204 |
5.090 |
0.114 |
CHCl3 |
Chloroform |
8.247 |
8.129 |
0.118 |
SO3 |
Sulfur trioxide |
4.420 |
4.297 |
0.123 |
CH3NHCH3 |
Dimethylamine |
5.574 |
5.447 |
0.126 |
CO2 |
Carbon dioxide |
2.638 |
2.507 |
0.131 |
FCN |
Cyanogen fluoride |
2.682 |
2.550 |
0.132 |
C10H8 |
naphthalene |
17.533 |
17.400 |
0.133 |
CH3CHO |
Acetaldehyde |
4.415 |
4.278 |
0.137 |
CO |
Carbon monoxide |
2.098 |
1.953 |
0.145 |
CH3CONH2 |
Acetamide |
5.817 |
5.670 |
0.147 |
CCl4 |
Carbon tetrachloride |
10.170 |
10.002 |
0.167 |
C6H6 |
Benzene |
10.134 |
9.959 |
0.175 |
CH3SH |
Methanethiol |
5.380 |
5.186 |
0.194 |
PF5 |
Phosphorus pentafluoride |
3.845 |
3.650 |
0.196 |
CH2CCH2 |
allene |
5.886 |
5.690 |
0.196 |
PH3 |
Phosphine |
4.459 |
4.237 |
0.222 |
C4H2 |
Diacetylene |
7.068 |
6.811 |
0.258 |
N(CH3)3 |
Trimethylamine |
7.454 |
7.076 |
0.378 |
C3F6 |
hexafluoropropene |
6.277 |
5.838 |
0.439 |
H2+ |
Hydrogen cation |
1.122 |
0.469 |
0.653 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.496 |
13.729 |
0.767 |
MgO |
magnesium oxide |
4.435 |
1.750 |
2.685 |
C10H8 |
Azulene |
19.397 |
15.520 |
3.877 |