species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.795 |
|
|
ClF3 |
Chlorine trifluoride |
4.247 |
7.483 |
-3.236 |
SiH3Cl |
chlorosilane |
6.397 |
9.113 |
-2.716 |
ClF3 |
Chlorine trifluoride |
4.878 |
7.483 |
-2.605 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.975 |
12.499 |
-2.525 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.220 |
10.000 |
-1.780 |
BeH2 |
beryllium dihydride |
3.046 |
4.340 |
-1.294 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.102 |
11.301 |
-1.199 |
C5H12O |
1-Pentanol |
10.563 |
11.581 |
-1.018 |
C6H5Br |
bromobenzene |
13.757 |
14.700 |
-0.943 |
CH2CHCHCH2 |
1,3-Butadiene |
7.959 |
8.881 |
-0.922 |
TiCl4 |
Titanium tetrachloride |
14.406 |
15.001 |
-0.595 |
HCCCl |
Chloroacetylene |
5.581 |
6.070 |
-0.489 |
CS2 |
Carbon disulfide |
8.265 |
8.749 |
-0.484 |
C5H12 |
Propane, 2,2-dimethyl- |
9.765 |
10.240 |
-0.475 |
PF3 |
Phosphorus trifluoride |
3.944 |
4.414 |
-0.470 |
CH2CHCHCH2 |
1,3-Butadiene |
8.499 |
8.881 |
-0.381 |
CSe2 |
Carbon diselenide |
10.899 |
11.269 |
-0.370 |
C6H12 |
Cyclohexane |
10.648 |
11.000 |
-0.351 |
BCl3 |
Borane, trichloro- |
8.357 |
8.700 |
-0.343 |
O3 |
Ozone |
2.766 |
3.079 |
-0.314 |
CH3CH2CH2CN |
Butanenitrile |
8.122 |
8.400 |
-0.278 |
C2H3Br |
vinyl bromide |
7.314 |
7.590 |
-0.276 |
C5H10 |
Cyclopentane |
8.895 |
9.170 |
-0.275 |
C2H6O2S |
Dimethyl sulfone |
8.128 |
8.401 |
-0.272 |
BrCN |
Cyanogen bromide |
5.565 |
5.824 |
-0.259 |
CH3CH2Cl |
Ethyl chloride |
6.344 |
6.590 |
-0.246 |
C2H3Cl |
Ethene, chloro- |
6.183 |
6.410 |
-0.227 |
N2O4 |
Dinitrogen tetroxide |
6.281 |
6.495 |
-0.214 |
C6H10O |
cyclohexanone |
10.859 |
11.061 |
-0.202 |
CH3CHBrCH3 |
i-propyl bromide |
9.402 |
9.600 |
-0.198 |
C3H6 |
Cyclopropane |
5.447 |
5.640 |
-0.193 |
C2H4S |
Thiirane |
6.723 |
6.910 |
-0.187 |
C5H8O |
Cyclopentanone |
9.070 |
9.250 |
-0.180 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.596 |
7.769 |
-0.174 |
C3H8O2 |
Methane, dimethoxy- |
7.547 |
7.700 |
-0.153 |
C2H4O |
Ethylene oxide |
4.286 |
4.431 |
-0.145 |
NO2 |
Nitrogen dioxide |
2.770 |
2.910 |
-0.140 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.363 |
6.499 |
-0.137 |
CH2Cl2 |
Methylene chloride |
6.523 |
6.659 |
-0.136 |
N2O |
Nitrous oxide |
2.878 |
2.998 |
-0.120 |
NH2CH2CH2CH3 |
1-Propanamine |
7.583 |
7.700 |
-0.117 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.385 |
6.499 |
-0.115 |
CH2CO |
Ketene |
4.287 |
4.400 |
-0.112 |
B2H6 |
Diborane |
5.005 |
5.115 |
-0.110 |
CH3COCH2CH3 |
2-Butanone |
8.087 |
8.190 |
-0.103 |
H2CO |
Formaldehyde |
2.676 |
2.770 |
-0.094 |
AsH3 |
Arsine |
5.380 |
5.468 |
-0.088 |
CH3SCH3 |
Dimethyl sulfide |
7.463 |
7.550 |
-0.087 |
C5H10 |
2-Pentene, (E)- |
9.753 |
9.839 |
-0.086 |
C5H10O |
3-Pentanone |
9.845 |
9.930 |
-0.085 |
CH2F2 |
Methane, difluoro- |
2.676 |
2.761 |
-0.085 |
CH3CH2NH2 |
Ethylamine |
5.790 |
5.870 |
-0.080 |
CH2CHCHO |
Acrolein |
6.301 |
6.379 |
-0.078 |
CH3CH2COOH |
Propanoic Acid |
6.891 |
6.960 |
-0.069 |
CH3CH2OH |
Ethanol |
5.044 |
5.112 |
-0.068 |
CH3CCH |
propyne |
5.484 |
5.550 |
-0.066 |
CH3OCH3 |
Dimethyl ether |
5.101 |
5.160 |
-0.059 |
HCN |
Hydrogen cyanide |
2.536 |
2.593 |
-0.057 |
H2Se |
Hydrogen selenide |
4.713 |
4.770 |
-0.057 |
C2N2 |
Cyanogen |
4.959 |
5.015 |
-0.056 |
CH3Br |
methyl bromide |
5.554 |
5.610 |
-0.056 |
C4H10O |
Methyl propyl ether |
8.805 |
8.860 |
-0.055 |
H2O |
Water |
1.453 |
1.501 |
-0.048 |
CH3CH(CH3)CH3 |
Isobutane |
7.963 |
8.009 |
-0.047 |
SO2 |
Sulfur dioxide |
3.836 |
3.882 |
-0.046 |
C5H12 |
Pentane |
9.833 |
9.879 |
-0.046 |
CH3CH2CH2CH3 |
Butane |
7.977 |
8.020 |
-0.043 |
CH3CH2CHO |
Propanal |
6.310 |
6.350 |
-0.040 |
O2 |
Oxygen diatomic |
1.523 |
1.562 |
-0.039 |
C2H4 |
Ethylene |
4.151 |
4.188 |
-0.036 |
Si2H6 |
disilane |
9.374 |
9.410 |
-0.036 |
PCl3 |
Phosphorus trichloride |
10.599 |
10.634 |
-0.035 |
CHCCH2CH3 |
1-Butyne |
7.378 |
7.410 |
-0.032 |
CHOCH2CH2CH3 |
Butanal |
8.148 |
8.180 |
-0.032 |
H2+ |
Hydrogen cation |
0.447 |
0.469 |
-0.023 |
CH3COOH |
Acetic acid |
5.128 |
5.149 |
-0.022 |
C5H5N |
Pyridine |
9.472 |
9.493 |
-0.021 |
BF3 |
Borane, trifluoro- |
2.406 |
2.420 |
-0.014 |
SiH4 |
Silane |
4.764 |
4.777 |
-0.013 |
Ne |
Neon atom |
0.373 |
0.381 |
-0.008 |
CH3OH |
Methyl alcohol |
3.206 |
3.210 |
-0.004 |
O2 |
Oxygen diatomic |
1.558 |
1.562 |
-0.004 |
C2H2 |
Acetylene |
3.485 |
3.487 |
-0.002 |
C2H8N2 |
Ethylenediamine |
7.199 |
7.200 |
-0.002 |
OCS |
Carbonyl sulfide |
5.090 |
5.090 |
0.000 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.050 |
8.049 |
0.001 |
C2H5CN |
ethyl cyanide |
6.241 |
6.240 |
0.001 |
CO |
Carbon monoxide |
1.955 |
1.953 |
0.002 |
Cl2 |
Chlorine diatomic |
4.612 |
4.610 |
0.002 |
HBr |
hydrogen bromide |
3.620 |
3.616 |
0.004 |
CHF3 |
Methane, trifluoro- |
2.805 |
2.801 |
0.005 |
NF3 |
Nitrogen trifluoride |
2.816 |
2.810 |
0.006 |
C2H6O2 |
1,2-Ethanediol |
5.717 |
5.710 |
0.007 |
C5H11Cl |
Pentane, 1-chloro- |
12.012 |
12.000 |
0.012 |
C3H7NO |
dimethylformamide |
7.822 |
7.809 |
0.012 |
C5H10O |
2-Pentanone |
9.943 |
9.930 |
0.013 |
NO |
Nitric oxide |
1.713 |
1.698 |
0.015 |
C4H4O |
Furan |
7.252 |
7.230 |
0.023 |
CH3F |
Methyl fluoride |
2.564 |
2.540 |
0.024 |
CCl2O |
Phosgene |
6.815 |
6.790 |
0.025 |
SO3 |
Sulfur trioxide |
4.324 |
4.297 |
0.026 |
HF |
Hydrogen fluoride |
0.829 |
0.800 |
0.028 |
CH3Cl |
Methyl chloride |
4.444 |
4.416 |
0.028 |
C5H12O |
Propane, 1-ethoxy- |
10.708 |
10.680 |
0.028 |
HD |
Deuterium hydride |
0.822 |
0.791 |
0.031 |
CH3NO2 |
Methane, nitro- |
4.833 |
4.800 |
0.033 |
N2H4 |
Hydrazine |
3.493 |
3.460 |
0.033 |
CH2CHCH2CH2CH3 |
1-pentene |
9.683 |
9.650 |
0.033 |
H2 |
Hydrogen diatomic |
0.822 |
0.787 |
0.034 |
CO2 |
Carbon dioxide |
2.545 |
2.507 |
0.038 |
C3H4N2 |
1H-Pyrazole |
7.268 |
7.230 |
0.038 |
D2 |
Deuterium diatomic |
0.822 |
0.783 |
0.039 |
C10H16 |
adamantane |
15.970 |
15.930 |
0.040 |
CHFCl2 |
fluorodichloromethane |
6.654 |
6.611 |
0.044 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.925 |
7.880 |
0.045 |
C5H11N |
Piperidine |
10.366 |
10.320 |
0.046 |
C4H6O2 |
2,3-Butanedione |
8.250 |
8.201 |
0.049 |
C4H6O2 |
2,3-Butanedione |
8.250 |
8.201 |
0.050 |
CH3CH2SH |
ethanethiol |
7.431 |
7.380 |
0.051 |
HCOOH |
Formic acid |
3.371 |
3.319 |
0.051 |
N2 |
Nitrogen diatomic |
1.765 |
1.710 |
0.054 |
NH3 |
Ammonia |
2.158 |
2.103 |
0.055 |
F2 |
Fluorine diatomic |
1.222 |
1.160 |
0.061 |
C2H6 |
Ethane |
4.289 |
4.226 |
0.062 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.616 |
4.549 |
0.066 |
C4H10O |
2-Butanol, (.+/-.)- |
8.637 |
8.570 |
0.067 |
CH3COCH3 |
Acetone |
6.337 |
6.270 |
0.067 |
CF4 |
Carbon tetrafluoride |
2.894 |
2.824 |
0.070 |
CH2CHCH3 |
Propene |
6.060 |
5.990 |
0.071 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.474 |
8.401 |
0.073 |
GeF4 |
Germanium tetrafluoride |
4.124 |
4.050 |
0.074 |
CH4 |
Methane |
2.522 |
2.448 |
0.074 |
AsCl3 |
Arsenous trichloride |
11.445 |
11.370 |
0.074 |
CH3OCHO |
methyl formate |
5.124 |
5.050 |
0.074 |
Cl2CS |
Thiophosgene |
9.650 |
9.573 |
0.077 |
CH2FCl |
fluorochloromethane |
4.587 |
4.509 |
0.078 |
C6H5OCH3 |
Anisole |
13.178 |
13.100 |
0.079 |
H2S |
Hydrogen sulfide |
3.710 |
3.631 |
0.080 |
C6H14 |
Hexane |
11.710 |
11.630 |
0.080 |
CH3CCCH3 |
2-Butyne |
7.561 |
7.480 |
0.080 |
C2H6 |
Ethane |
4.307 |
4.226 |
0.081 |
CH3CH2SH |
ethanethiol |
7.461 |
7.380 |
0.082 |
C6H12 |
hex-1-ene |
11.733 |
11.650 |
0.083 |
C6H5CHO |
benzaldehyde |
12.884 |
12.800 |
0.084 |
HCl |
Hydrogen chloride |
2.600 |
2.515 |
0.086 |
C6H5F |
Fluorobenzene |
10.288 |
10.200 |
0.088 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.495 |
4.400 |
0.095 |
CH2CHCHO |
Acrolein |
6.475 |
6.379 |
0.096 |
CHONH2 |
formamide |
4.192 |
4.080 |
0.113 |
CF3Cl |
Methane, chlorotrifluoro- |
4.763 |
4.650 |
0.113 |
CHONH2 |
formamide |
4.193 |
4.080 |
0.113 |
HCOOC2H5 |
Ethyl formate |
6.996 |
6.880 |
0.116 |
SiF4 |
Silicon tetrafluoride |
3.437 |
3.319 |
0.117 |
CH3COOCH3 |
methyl acetate |
6.929 |
6.811 |
0.118 |
C4H8O2 |
1,4-Dioxane |
8.549 |
8.430 |
0.119 |
F2SO |
Thionyl Fluoride |
4.049 |
3.927 |
0.122 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.004 |
9.879 |
0.125 |
C4H10O |
1-Butanol |
8.696 |
8.570 |
0.126 |
CH2CHCH2CH3 |
1-Butene |
7.956 |
7.830 |
0.126 |
HCOOH |
Formic acid |
3.448 |
3.319 |
0.129 |
CHOCHCHCH3 |
2-Butenal |
8.631 |
8.500 |
0.131 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.012 |
7.880 |
0.131 |
CF3CHF2 |
pentafluoroethane |
4.757 |
4.623 |
0.133 |
CH2Br2 |
dibromomethane |
8.813 |
8.680 |
0.133 |
CH3CN |
Acetonitrile |
4.415 |
4.280 |
0.135 |
C4H10O |
Ethoxy ethane |
8.866 |
8.730 |
0.136 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.177 |
8.030 |
0.146 |
CH2ClCH2OH |
2-Chloroethanol |
7.029 |
6.880 |
0.149 |
C3H7OH |
1-Propanol |
6.820 |
6.670 |
0.150 |
CH3NH2 |
methyl amine |
3.904 |
3.754 |
0.151 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.126 |
7.969 |
0.156 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.161 |
8.000 |
0.160 |
CCl3CHO |
trichloroacetaldehyde |
10.672 |
10.500 |
0.172 |
C3H7OH |
1-Propanol |
6.847 |
6.670 |
0.177 |
PBr3 |
Phosphorus tribromide |
14.558 |
14.380 |
0.178 |
FCN |
Cyanogen fluoride |
2.736 |
2.550 |
0.186 |
C4H8O2 |
Ethyl acetate |
8.808 |
8.620 |
0.188 |
CH2CHCH2CH2CH3 |
1-pentene |
9.840 |
9.650 |
0.190 |
CF3Br |
Bromotrifluoromethane |
5.841 |
5.650 |
0.191 |
C4H5N |
Pyrrole |
8.136 |
7.940 |
0.196 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.867 |
6.670 |
0.197 |
SF6 |
Sulfur Hexafluoride |
4.689 |
4.490 |
0.199 |
C3H7ONO |
Propyl nitrite |
8.704 |
8.500 |
0.204 |
C2H5F |
fluoroethane |
4.370 |
4.164 |
0.206 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.471 |
10.260 |
0.210 |
C3H8 |
Propane |
6.134 |
5.921 |
0.213 |
C10H22 |
Decane |
19.314 |
19.100 |
0.215 |
C3H4N2 |
1H-Imidazole |
7.305 |
7.090 |
0.215 |
CHBr3 |
bromoform |
12.058 |
11.840 |
0.218 |
C6H5OH |
phenol |
11.128 |
10.909 |
0.219 |
C2F6 |
hexafluoroethane |
4.889 |
4.668 |
0.221 |
C2H5Br |
Ethyl bromide |
7.504 |
7.280 |
0.224 |
C7H16 |
heptane |
13.597 |
13.371 |
0.227 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.825 |
9.591 |
0.234 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.400 |
8.161 |
0.240 |
C8H18 |
Octane |
15.496 |
15.239 |
0.257 |
CH3CONH2 |
Acetamide |
5.928 |
5.670 |
0.258 |
C3H8O3 |
1,2,3-Propanetriol |
8.125 |
7.860 |
0.265 |
C6H10 |
1-Hexyne |
11.169 |
10.900 |
0.269 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.419 |
8.150 |
0.269 |
CHF2Cl |
difluorochloromethane |
4.713 |
4.440 |
0.274 |
C3H6O3 |
1,3,5-Trioxane |
7.299 |
7.020 |
0.280 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.282 |
8.000 |
0.282 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.405 |
10.120 |
0.286 |
C4H5N |
(E)-2-Butenenitrile |
8.492 |
8.201 |
0.291 |
P4 |
Phosphorus tetramer |
13.888 |
13.589 |
0.299 |
CH3CHO |
Acetaldehyde |
4.578 |
4.278 |
0.300 |
C6H4O2 |
parabenzoquinone |
11.529 |
11.229 |
0.300 |
GeCl4 |
Germanium Tetrachloride |
12.803 |
12.490 |
0.313 |
C6H6 |
Benzene |
10.275 |
9.959 |
0.315 |
C3F8 |
perfluoropropane |
6.855 |
6.525 |
0.331 |
C3H7ONO |
Propyl nitrite |
8.832 |
8.500 |
0.332 |
PF5 |
Phosphorus pentafluoride |
3.983 |
3.650 |
0.333 |
P |
Phosphorus atom |
3.969 |
3.630 |
0.339 |
Br2 |
Bromine diatomic |
6.770 |
6.431 |
0.339 |
C3H7OC3H7 |
di-n-propyl ether |
12.562 |
12.219 |
0.343 |
CF2Cl2 |
difluorodichloromethane |
6.714 |
6.370 |
0.343 |
CH3NHCH3 |
Dimethylamine |
5.799 |
5.447 |
0.352 |
CH3CH2CH2Br |
n-propyl bromide |
9.427 |
9.070 |
0.357 |
CH3SH |
Methanethiol |
5.551 |
5.186 |
0.365 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.210 |
7.830 |
0.380 |
PH3 |
Phosphine |
4.619 |
4.237 |
0.383 |
SiCl4 |
Silane, tetrachloro- |
11.687 |
11.269 |
0.418 |
CH2CCH2 |
allene |
6.111 |
5.690 |
0.421 |
CFCl3 |
Trichloromonofluoromethane |
8.674 |
8.249 |
0.425 |
C6H5CH3 |
toluene |
12.296 |
11.861 |
0.435 |
C10H8 |
naphthalene |
17.843 |
17.400 |
0.443 |
CHCl3 |
Chloroform |
8.598 |
8.129 |
0.469 |
C6H5CHCH2 |
Styrene |
14.916 |
14.409 |
0.506 |
GeH4 |
Germane |
5.297 |
4.770 |
0.527 |
C6H5NH2 |
aniline |
12.112 |
11.581 |
0.531 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.533 |
8.000 |
0.533 |
BBr3 |
Boron tribromide |
11.885 |
11.351 |
0.534 |
As4 |
Arsenic tetramer |
17.833 |
17.293 |
0.540 |
C4H4S |
Thiophene |
9.560 |
9.010 |
0.551 |
C3H2N2 |
Malononitrile |
6.389 |
5.790 |
0.599 |
CCl4 |
Carbon tetrachloride |
10.608 |
10.002 |
0.606 |
C4H2 |
Diacetylene |
7.421 |
6.811 |
0.610 |
CHClCCl2 |
Trichloroethylene |
10.400 |
9.751 |
0.650 |
C6H5Cl |
chlorobenzene |
12.530 |
11.861 |
0.669 |
C5H8 |
Spiropentane |
8.730 |
8.049 |
0.681 |
C3F6 |
hexafluoropropene |
6.520 |
5.838 |
0.681 |
N(CH3)3 |
Trimethylamine |
7.769 |
7.076 |
0.693 |
C6H5NO2 |
Nitrobenzene |
13.028 |
12.259 |
0.768 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.655 |
17.886 |
0.769 |
C2H5SC2H5 |
Diethyl sulfide |
11.344 |
10.549 |
0.795 |
C3H5Cl |
1-Propene, 3-chloro- |
8.261 |
7.400 |
0.860 |
C6H5CN |
phenyl cyanide |
12.891 |
11.981 |
0.910 |
C5H12 |
Butane, 2-methyl- |
9.740 |
8.770 |
0.971 |
N2 |
Nitrogen diatomic |
2.835 |
1.710 |
1.125 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.874 |
13.729 |
1.145 |
C6F6 |
hexafluorobenzene |
10.794 |
9.580 |
1.214 |
B3N3H6 |
borazine |
9.297 |
8.000 |
1.296 |
C12H10 |
biphenyl |
21.492 |
19.640 |
1.851 |
C10H8 |
Azulene |
19.497 |
15.520 |
3.977 |
MgO |
magnesium oxide |
7.920 |
1.750 |
6.170 |