species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
4.241 |
7.483 |
-3.242 |
SiH3Cl |
chlorosilane |
6.275 |
9.113 |
-2.839 |
ClF3 |
Chlorine trifluoride |
4.926 |
7.483 |
-2.557 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.983 |
10.000 |
-2.017 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.091 |
10.000 |
-1.909 |
N2 |
Nitrogen diatomic |
0.165 |
1.710 |
-1.545 |
H2+ |
Hydrogen cation |
-0.833 |
0.469 |
-1.303 |
HCCCl |
Chloroacetylene |
5.508 |
6.070 |
-0.561 |
PF3 |
Phosphorus trifluoride |
3.903 |
4.414 |
-0.512 |
BCl3 |
Borane, trichloro- |
8.257 |
8.700 |
-0.442 |
CS2 |
Carbon disulfide |
8.347 |
8.749 |
-0.401 |
C2H3Br |
vinyl bromide |
7.199 |
7.590 |
-0.391 |
CH3CH2CH2CN |
Butanenitrile |
8.020 |
8.400 |
-0.380 |
CH3CH2Cl |
Ethyl chloride |
6.242 |
6.590 |
-0.348 |
O3 |
Ozone |
2.733 |
3.079 |
-0.346 |
C2H6O2S |
Dimethyl sulfone |
8.071 |
8.401 |
-0.329 |
BrCN |
Cyanogen bromide |
5.514 |
5.824 |
-0.310 |
C2H3Cl |
Ethene, chloro- |
6.106 |
6.410 |
-0.304 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.487 |
7.769 |
-0.283 |
CSe2 |
Carbon diselenide |
10.997 |
11.269 |
-0.272 |
C5H8O |
Cyclopentanone |
8.990 |
9.250 |
-0.259 |
C2H4S |
Thiirane |
6.657 |
6.910 |
-0.253 |
C3H6 |
Cyclopropane |
5.398 |
5.640 |
-0.242 |
CH2Cl2 |
Methylene chloride |
6.419 |
6.659 |
-0.240 |
Si2H6 |
disilane |
9.171 |
9.410 |
-0.239 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.267 |
6.499 |
-0.233 |
NH2CH2CH2CH3 |
1-Propanamine |
7.474 |
7.700 |
-0.226 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.280 |
6.499 |
-0.220 |
C5H10O |
3-Pentanone |
9.722 |
9.930 |
-0.208 |
CH3SCH3 |
Dimethyl sulfide |
7.357 |
7.550 |
-0.193 |
PCl3 |
Phosphorus trichloride |
10.441 |
10.634 |
-0.193 |
AsH3 |
Arsine |
5.280 |
5.468 |
-0.188 |
C4H10O |
Methyl propyl ether |
8.672 |
8.860 |
-0.188 |
B2H6 |
Diborane |
4.930 |
5.115 |
-0.186 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.077 |
10.260 |
-0.183 |
C2H4O |
Ethylene oxide |
4.256 |
4.431 |
-0.175 |
CH3CH2NH2 |
Ethylamine |
5.695 |
5.870 |
-0.175 |
CH3CCH |
propyne |
5.388 |
5.550 |
-0.162 |
CH3CH2CH2CH3 |
Butane |
7.864 |
8.020 |
-0.156 |
CH3CH(CH3)CH3 |
Isobutane |
7.854 |
8.009 |
-0.156 |
CHCCH2CH3 |
1-Butyne |
7.255 |
7.410 |
-0.155 |
CH3CH2OH |
Ethanol |
4.960 |
5.112 |
-0.152 |
CH3Br |
methyl bromide |
5.458 |
5.610 |
-0.152 |
CH2CHCHO |
Acrolein |
6.231 |
6.379 |
-0.148 |
H2Se |
Hydrogen selenide |
4.625 |
4.770 |
-0.145 |
CH3CH2OH |
Ethanol |
4.974 |
5.112 |
-0.138 |
CH3OCH3 |
Dimethyl ether |
5.022 |
5.160 |
-0.138 |
CH2F2 |
Methane, difluoro- |
2.636 |
2.761 |
-0.125 |
NO2 |
Nitrogen dioxide |
2.786 |
2.910 |
-0.125 |
SiH4 |
Silane |
4.654 |
4.777 |
-0.124 |
CH3CH2CHO |
Propanal |
6.228 |
6.350 |
-0.122 |
H2CO |
Formaldehyde |
2.651 |
2.770 |
-0.118 |
AsCl3 |
Arsenous trichloride |
11.261 |
11.370 |
-0.109 |
PBr3 |
Phosphorus tribromide |
14.272 |
14.380 |
-0.108 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.953 |
8.049 |
-0.096 |
C2N2 |
Cyanogen |
4.923 |
5.015 |
-0.092 |
CH2CO |
Ketene |
4.314 |
4.400 |
-0.086 |
C2H4 |
Ethylene |
4.105 |
4.188 |
-0.083 |
HCN |
Hydrogen cyanide |
2.517 |
2.593 |
-0.077 |
N2O |
Nitrous oxide |
2.921 |
2.998 |
-0.076 |
C2H5CN |
ethyl cyanide |
6.164 |
6.240 |
-0.076 |
CH3COOH |
Acetic acid |
5.079 |
5.149 |
-0.070 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.814 |
7.880 |
-0.067 |
CHFCl2 |
fluorodichloromethane |
6.546 |
6.611 |
-0.064 |
CHBr3 |
bromoform |
11.777 |
11.840 |
-0.063 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.338 |
8.401 |
-0.062 |
HBr |
hydrogen bromide |
3.553 |
3.616 |
-0.062 |
H2O |
Water |
1.439 |
1.501 |
-0.062 |
CH3CH2SH |
ethanethiol |
7.322 |
7.380 |
-0.058 |
CH2Br2 |
dibromomethane |
8.628 |
8.680 |
-0.052 |
SeF6 |
Selenium hexafluoride |
5.270 |
5.320 |
-0.050 |
Cl2 |
Chlorine diatomic |
4.560 |
4.610 |
-0.050 |
C2H2 |
Acetylene |
3.437 |
3.487 |
-0.050 |
CH3CH2SH |
ethanethiol |
7.342 |
7.380 |
-0.037 |
CH3OH |
Methyl alcohol |
3.173 |
3.210 |
-0.036 |
CHF3 |
Methane, trifluoro- |
2.767 |
2.801 |
-0.034 |
CH3Cl |
Methyl chloride |
4.382 |
4.416 |
-0.034 |
CCl2O |
Phosgene |
6.761 |
6.790 |
-0.029 |
O2 |
Oxygen diatomic |
1.541 |
1.562 |
-0.021 |
NF3 |
Nitrogen trifluoride |
2.791 |
2.810 |
-0.019 |
CH2CHCH3 |
Propene |
5.974 |
5.990 |
-0.016 |
CH3F |
Methyl fluoride |
2.526 |
2.540 |
-0.014 |
C4H4O |
Furan |
7.218 |
7.230 |
-0.012 |
N2H4 |
Hydrazine |
3.451 |
3.460 |
-0.009 |
CH3COCH3 |
Acetone |
6.261 |
6.270 |
-0.009 |
GeF4 |
Germanium tetrafluoride |
4.047 |
4.050 |
-0.003 |
NO |
Nitric oxide |
1.701 |
1.698 |
0.003 |
CO |
Carbon monoxide |
1.956 |
1.953 |
0.003 |
C4H10O |
1-Butanol |
8.576 |
8.570 |
0.006 |
CH2FCl |
fluorochloromethane |
4.517 |
4.509 |
0.008 |
H2 |
Hydrogen diatomic |
0.798 |
0.787 |
0.010 |
CH2CHCH2CH3 |
1-Butene |
7.841 |
7.830 |
0.011 |
SO2 |
Sulfur dioxide |
3.897 |
3.882 |
0.015 |
HF |
Hydrogen fluoride |
0.817 |
0.800 |
0.017 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.278 |
10.260 |
0.018 |
C6H5CHO |
benzaldehyde |
12.819 |
12.800 |
0.019 |
C2H6 |
Ethane |
4.246 |
4.226 |
0.019 |
H2S |
Hydrogen sulfide |
3.657 |
3.631 |
0.026 |
NH3 |
Ammonia |
2.131 |
2.103 |
0.028 |
CH3NO2 |
Methane, nitro- |
4.828 |
4.800 |
0.029 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.062 |
8.030 |
0.032 |
CH2CHCHO |
Acrolein |
6.411 |
6.379 |
0.032 |
CH4 |
Methane |
2.482 |
2.448 |
0.034 |
HCOOH |
Formic acid |
3.358 |
3.319 |
0.039 |
CH3OCHO |
methyl formate |
5.090 |
5.050 |
0.040 |
N2 |
Nitrogen diatomic |
1.753 |
1.710 |
0.043 |
CF3Cl |
Methane, chlorotrifluoro- |
4.694 |
4.650 |
0.044 |
OCS |
Carbonyl sulfide |
5.135 |
5.090 |
0.045 |
HCl |
Hydrogen chloride |
2.562 |
2.515 |
0.047 |
CH2ClCH2OH |
2-Chloroethanol |
6.931 |
6.880 |
0.051 |
HCOOC2H5 |
Ethyl formate |
6.935 |
6.880 |
0.054 |
F2 |
Fluorine diatomic |
1.215 |
1.160 |
0.055 |
C3H7OH |
1-Propanol |
6.726 |
6.670 |
0.056 |
CF3CHF2 |
pentafluoroethane |
4.696 |
4.623 |
0.072 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.044 |
7.969 |
0.075 |
C2H5Br |
Ethyl bromide |
7.359 |
7.280 |
0.079 |
CO2 |
Carbon dioxide |
2.587 |
2.507 |
0.079 |
CF3Br |
Bromotrifluoromethane |
5.732 |
5.650 |
0.082 |
CH3CN |
Acetonitrile |
4.362 |
4.280 |
0.083 |
C3H7OH |
1-Propanol |
6.753 |
6.670 |
0.083 |
CH3NH2 |
methyl amine |
3.850 |
3.754 |
0.096 |
CHONH2 |
formamide |
4.176 |
4.080 |
0.097 |
SO3 |
Sulfur trioxide |
4.394 |
4.297 |
0.097 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.258 |
8.161 |
0.097 |
C4H8O2 |
Ethyl acetate |
8.718 |
8.620 |
0.098 |
CHONH2 |
formamide |
4.179 |
4.080 |
0.099 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.772 |
6.670 |
0.102 |
HCOOH |
Formic acid |
3.433 |
3.319 |
0.114 |
SF6 |
Sulfur Hexafluoride |
4.608 |
4.490 |
0.118 |
C3H8 |
Propane |
6.046 |
5.921 |
0.125 |
C2H5F |
fluoroethane |
4.304 |
4.164 |
0.140 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.145 |
8.000 |
0.144 |
C4H5N |
Pyrrole |
8.109 |
7.940 |
0.170 |
C3H4N2 |
1H-Imidazole |
7.265 |
7.090 |
0.175 |
FCN |
Cyanogen fluoride |
2.725 |
2.550 |
0.175 |
C3H6O3 |
1,3,5-Trioxane |
7.213 |
7.020 |
0.193 |
P |
Phosphorus atom |
3.846 |
3.630 |
0.216 |
CH3CONH2 |
Acetamide |
5.891 |
5.670 |
0.221 |
Br2 |
Bromine diatomic |
6.668 |
6.431 |
0.237 |
CF2Cl2 |
difluorodichloromethane |
6.608 |
6.370 |
0.238 |
CH3CHO |
Acetaldehyde |
4.519 |
4.278 |
0.241 |
CH3NHCH3 |
Dimethylamine |
5.703 |
5.447 |
0.256 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.098 |
7.830 |
0.268 |
PF5 |
Phosphorus pentafluoride |
3.925 |
3.650 |
0.275 |
C6H6 |
Benzene |
10.247 |
9.959 |
0.288 |
CH3SH |
Methanethiol |
5.475 |
5.186 |
0.289 |
PH3 |
Phosphine |
4.549 |
4.237 |
0.313 |
CHCl3 |
Chloroform |
8.454 |
8.129 |
0.325 |
CH2CCH2 |
allene |
6.053 |
5.690 |
0.363 |
GeH4 |
Germane |
5.144 |
4.770 |
0.374 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.377 |
8.000 |
0.376 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.305 |
17.886 |
0.419 |
As4 |
Arsenic tetramer |
17.715 |
17.293 |
0.422 |
CCl4 |
Carbon tetrachloride |
10.435 |
10.002 |
0.433 |
C4H2 |
Diacetylene |
7.295 |
6.811 |
0.484 |
N(CH3)3 |
Trimethylamine |
7.641 |
7.076 |
0.566 |
C3F6 |
hexafluoropropene |
6.442 |
5.838 |
0.604 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.750 |
13.729 |
1.021 |
C10H8 |
Azulene |
19.538 |
15.520 |
4.018 |