species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
3.315 |
7.483 |
-4.168 |
ClF3 |
Chlorine trifluoride |
3.905 |
7.483 |
-3.578 |
SiH3Cl |
chlorosilane |
5.556 |
9.113 |
-3.557 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.269 |
10.000 |
-2.731 |
PBr3 |
Phosphorus tribromide |
12.209 |
14.380 |
-2.171 |
N2 |
Nitrogen diatomic |
-0.451 |
1.710 |
-2.161 |
CHBr3 |
bromoform |
9.832 |
11.840 |
-2.008 |
CH2CHCHCH2 |
1,3-Butadiene |
6.975 |
8.881 |
-1.906 |
PCl3 |
Phosphorus trichloride |
8.749 |
10.634 |
-1.885 |
CSe2 |
Carbon diselenide |
9.457 |
11.269 |
-1.813 |
AsCl3 |
Arsenous trichloride |
9.598 |
11.370 |
-1.773 |
CS2 |
Carbon disulfide |
7.053 |
8.749 |
-1.696 |
BeH2 |
beryllium dihydride |
2.667 |
4.340 |
-1.674 |
GeCl4 |
Germanium Tetrachloride |
10.836 |
12.490 |
-1.655 |
BCl3 |
Borane, trichloro- |
7.058 |
8.700 |
-1.642 |
Cl2CS |
Thiophosgene |
7.964 |
9.573 |
-1.608 |
CH2Br2 |
dibromomethane |
7.085 |
8.680 |
-1.595 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.713 |
10.260 |
-1.548 |
CCl3CHO |
trichloroacetaldehyde |
8.964 |
10.500 |
-1.536 |
C2H3Br |
vinyl bromide |
6.082 |
7.590 |
-1.508 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.132 |
15.610 |
-1.478 |
CH2Cl2 |
Methylene chloride |
5.199 |
6.659 |
-1.461 |
HCCCl |
Chloroacetylene |
4.613 |
6.070 |
-1.456 |
CH2CHCHCH2 |
1,3-Butadiene |
7.457 |
8.881 |
-1.424 |
SiCl4 |
Silane, tetrachloro- |
9.894 |
11.269 |
-1.375 |
CCl4 |
Carbon tetrachloride |
8.634 |
10.002 |
-1.368 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
8.760 |
10.121 |
-1.361 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.043 |
8.401 |
-1.358 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.529 |
17.886 |
-1.357 |
CH3CHBrCH3 |
i-propyl bromide |
8.257 |
9.600 |
-1.343 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.788 |
10.120 |
-1.332 |
CHFCl2 |
fluorodichloromethane |
5.298 |
6.611 |
-1.313 |
CFCl3 |
Trichloromonofluoromethane |
6.977 |
8.249 |
-1.273 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.772 |
8.030 |
-1.258 |
C2H3Cl |
Ethene, chloro- |
5.172 |
6.410 |
-1.239 |
Cl2 |
Chlorine diatomic |
3.376 |
4.610 |
-1.234 |
CHCl3 |
Chloroform |
6.898 |
8.129 |
-1.231 |
BrCN |
Cyanogen bromide |
4.595 |
5.824 |
-1.229 |
CCl2O |
Phosgene |
5.568 |
6.790 |
-1.222 |
Br2 |
Bromine diatomic |
5.219 |
6.431 |
-1.212 |
H2Se |
Hydrogen selenide |
3.565 |
4.770 |
-1.205 |
BBr3 |
Boron tribromide |
10.150 |
11.351 |
-1.201 |
PF3 |
Phosphorus trifluoride |
3.246 |
4.414 |
-1.168 |
TiCl4 |
Titanium tetrachloride |
13.847 |
15.001 |
-1.154 |
C2H4S |
Thiirane |
5.767 |
6.910 |
-1.143 |
C6H5CHO |
benzaldehyde |
11.660 |
12.800 |
-1.140 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.019 |
8.150 |
-1.132 |
CH3CH2Cl |
Ethyl chloride |
5.459 |
6.590 |
-1.131 |
CH3Br |
methyl bromide |
4.480 |
5.610 |
-1.130 |
C2H6O2S |
Dimethyl sulfone |
7.296 |
8.401 |
-1.104 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.399 |
6.499 |
-1.101 |
CHClCCl2 |
Trichloroethylene |
8.651 |
9.751 |
-1.100 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.425 |
6.499 |
-1.075 |
HBr |
hydrogen bromide |
2.545 |
3.616 |
-1.071 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.090 |
8.161 |
-1.071 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.931 |
8.000 |
-1.070 |
N2O4 |
Dinitrogen tetroxide |
5.441 |
6.495 |
-1.054 |
CH3SCH3 |
Dimethyl sulfide |
6.502 |
7.550 |
-1.048 |
C5H12 |
Propane, 2,2-dimethyl- |
9.203 |
10.240 |
-1.036 |
CF2Cl2 |
difluorodichloromethane |
5.341 |
6.370 |
-1.029 |
CF3Br |
Bromotrifluoromethane |
4.635 |
5.650 |
-1.015 |
O3 |
Ozone |
2.068 |
3.079 |
-1.011 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.856 |
7.830 |
-0.975 |
C6H15N |
triethylamine |
12.407 |
13.380 |
-0.973 |
C6H12 |
Cyclohexane |
10.030 |
11.000 |
-0.970 |
C5H5N |
Pyridine |
8.531 |
9.493 |
-0.962 |
CH3CH2CH2CN |
Butanenitrile |
7.448 |
8.400 |
-0.952 |
CH3CH2SH |
ethanethiol |
6.429 |
7.380 |
-0.951 |
P4 |
Phosphorus tetramer |
12.655 |
13.589 |
-0.934 |
SeF6 |
Selenium hexafluoride |
4.400 |
5.320 |
-0.920 |
C2H8N2 |
Ethylenediamine |
6.281 |
7.200 |
-0.920 |
C6H4O2 |
parabenzoquinone |
10.322 |
11.229 |
-0.907 |
C9H20 |
Nonane |
16.463 |
17.370 |
-0.907 |
As4 |
Arsenic tetramer |
16.389 |
17.293 |
-0.904 |
C6H10O |
cyclohexanone |
10.157 |
11.061 |
-0.903 |
CH2ClCH2OH |
2-Chloroethanol |
5.985 |
6.880 |
-0.895 |
CF3Cl |
Methane, chlorotrifluoro- |
3.757 |
4.650 |
-0.893 |
C2H5Br |
Ethyl bromide |
6.392 |
7.280 |
-0.888 |
H2S |
Hydrogen sulfide |
2.747 |
3.631 |
-0.884 |
C6H12 |
Cyclohexane |
10.119 |
11.000 |
-0.881 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.127 |
8.000 |
-0.873 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.908 |
7.769 |
-0.861 |
AsH3 |
Arsine |
4.609 |
5.468 |
-0.859 |
C3H4N2 |
1H-Pyrazole |
6.372 |
7.230 |
-0.858 |
C4H4O |
Furan |
6.373 |
7.230 |
-0.856 |
OCS |
Carbonyl sulfide |
4.239 |
5.090 |
-0.851 |
CH2CHCHO |
Acrolein |
5.530 |
6.379 |
-0.849 |
CHCCH2CH3 |
1-Butyne |
6.562 |
7.410 |
-0.848 |
CH2FCl |
fluorochloromethane |
3.671 |
4.509 |
-0.838 |
CH3C6H4CH3 |
paraxylene |
13.427 |
14.260 |
-0.833 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.055 |
9.879 |
-0.825 |
CH3CH2CH2Br |
n-propyl bromide |
8.248 |
9.070 |
-0.822 |
C6H12 |
hex-1-ene |
10.828 |
11.650 |
-0.822 |
C5H8O |
Cyclopentanone |
8.430 |
9.250 |
-0.820 |
NH2CH2CH2CH3 |
1-Propanamine |
6.880 |
7.700 |
-0.820 |
CH3Cl |
Methyl chloride |
3.605 |
4.416 |
-0.811 |
CH3CCH |
propyne |
4.740 |
5.550 |
-0.810 |
C2H4 |
Ethylene |
3.411 |
4.188 |
-0.776 |
C5H10O |
3-Pentanone |
9.163 |
9.930 |
-0.767 |
C3F8 |
perfluoropropane |
5.763 |
6.525 |
-0.762 |
HCl |
Hydrogen chloride |
1.754 |
2.515 |
-0.760 |
CH2CO |
Ketene |
3.643 |
4.400 |
-0.757 |
C5H10 |
Cyclopentane |
8.417 |
9.170 |
-0.753 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.222 |
7.969 |
-0.747 |
C4H10O |
Methyl propyl ether |
8.116 |
8.860 |
-0.744 |
CHOCHCHCH3 |
2-Butenal |
7.757 |
8.500 |
-0.743 |
CH3CH2NH2 |
Ethylamine |
5.127 |
5.870 |
-0.742 |
CH3COCH2CH3 |
2-Butanone |
7.449 |
8.190 |
-0.741 |
CH3CH2COOH |
Propanoic Acid |
6.225 |
6.960 |
-0.735 |
Si2H6 |
disilane |
8.678 |
9.410 |
-0.732 |
CH3CCCH3 |
2-Butyne |
6.750 |
7.480 |
-0.730 |
SF6 |
Sulfur Hexafluoride |
3.760 |
4.490 |
-0.730 |
C4H10O |
Methyl propyl ether |
8.141 |
8.860 |
-0.719 |
CH3CH2NH2 |
Ethylamine |
5.155 |
5.870 |
-0.715 |
C4H6O2 |
2,3-Butanedione |
7.486 |
8.201 |
-0.715 |
C3H4N2 |
1H-Imidazole |
6.378 |
7.090 |
-0.712 |
C5H10O |
2-Pentanone |
9.220 |
9.930 |
-0.710 |
N2H4 |
Hydrazine |
2.756 |
3.460 |
-0.704 |
CHF2Cl |
difluorochloromethane |
3.736 |
4.440 |
-0.704 |
CH2CHCHO |
Acrolein |
5.682 |
6.379 |
-0.698 |
C5H12O |
Propane, 1-ethoxy- |
9.988 |
10.680 |
-0.692 |
NO2 |
Nitrogen dioxide |
2.221 |
2.910 |
-0.690 |
C3H8O2 |
Methane, dimethoxy- |
7.012 |
7.700 |
-0.688 |
C3H7NO |
dimethylformamide |
7.128 |
7.809 |
-0.681 |
SO2 |
Sulfur dioxide |
3.205 |
3.882 |
-0.678 |
C2N2 |
Cyanogen |
4.347 |
5.015 |
-0.668 |
CF3CHF2 |
pentafluoroethane |
3.958 |
4.623 |
-0.666 |
NF3 |
Nitrogen trifluoride |
2.144 |
2.810 |
-0.666 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.218 |
7.880 |
-0.663 |
C2H4 |
Ethylene |
3.532 |
4.188 |
-0.656 |
C2H2 |
Acetylene |
2.831 |
3.487 |
-0.656 |
C4H8O |
Furan, tetrahydro- |
7.229 |
7.880 |
-0.652 |
GeF4 |
Germanium tetrafluoride |
3.400 |
4.050 |
-0.650 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.902 |
4.549 |
-0.647 |
C2F6 |
hexafluoroethane |
4.025 |
4.668 |
-0.643 |
C4H8O |
Furan, tetrahydro- |
7.238 |
7.880 |
-0.643 |
CH3COOH |
Acetic acid |
4.516 |
5.149 |
-0.633 |
C5H12 |
Pentane |
9.247 |
9.879 |
-0.632 |
CH3NO2 |
Methane, nitro- |
4.169 |
4.800 |
-0.631 |
CH3NO2 |
Methane, nitro- |
4.169 |
4.800 |
-0.630 |
CH2CHCH2CH2CH3 |
1-pentene |
9.023 |
9.650 |
-0.627 |
F2SO |
Thionyl Fluoride |
3.314 |
3.927 |
-0.613 |
C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
CH2CHCH2CH3 |
1-Butene |
7.221 |
7.830 |
-0.609 |
CH3CH2CHO |
Propanal |
5.741 |
6.350 |
-0.609 |
CH3CH2CH2CH3 |
Butane |
7.413 |
8.020 |
-0.606 |
C4H4S |
Thiophene |
8.405 |
9.010 |
-0.604 |
C2H4O |
Ethylene oxide |
3.829 |
4.431 |
-0.602 |
CH3CH2OH |
Ethanol |
4.514 |
5.112 |
-0.598 |
CH2CHCH3 |
Propene |
5.397 |
5.990 |
-0.592 |
CH3OCH3 |
Dimethyl ether |
4.575 |
5.160 |
-0.585 |
C2H5CN |
ethyl cyanide |
5.655 |
6.240 |
-0.585 |
CHONH2 |
formamide |
3.495 |
4.080 |
-0.584 |
N2O |
Nitrous oxide |
2.415 |
2.998 |
-0.583 |
SO3 |
Sulfur trioxide |
3.717 |
4.297 |
-0.581 |
CH3SH |
Methanethiol |
4.607 |
5.186 |
-0.580 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.155 |
13.729 |
-0.574 |
C4H10O |
1-Butanol |
7.998 |
8.570 |
-0.572 |
C3H7OC3H7 |
di-n-propyl ether |
11.650 |
12.219 |
-0.570 |
C4H10O |
1-Butanol |
8.008 |
8.570 |
-0.562 |
CH2F2 |
Methane, difluoro- |
2.205 |
2.761 |
-0.556 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.330 |
7.880 |
-0.551 |
CHF3 |
Methane, trifluoro- |
2.252 |
2.801 |
-0.548 |
C3H7ONO |
Propyl nitrite |
7.952 |
8.500 |
-0.547 |
CH3CH2CH2CH3 |
Butane |
7.480 |
8.020 |
-0.540 |
C7H16 |
heptane |
12.833 |
13.371 |
-0.538 |
CH3CH(CH3)CH3 |
Isobutane |
7.472 |
8.009 |
-0.538 |
CF4 |
Carbon tetrafluoride |
2.291 |
2.824 |
-0.533 |
HCOOC2H5 |
Ethyl formate |
6.350 |
6.880 |
-0.530 |
CH3COOCH3 |
methyl acetate |
6.281 |
6.811 |
-0.529 |
C4H8O2 |
Ethyl acetate |
8.104 |
8.620 |
-0.516 |
CH3COCH3 |
Acetone |
5.754 |
6.270 |
-0.515 |
CH3COCH3 |
Acetone |
5.754 |
6.270 |
-0.515 |
CH3CONH2 |
Acetamide |
5.156 |
5.670 |
-0.514 |
O2 |
Oxygen diatomic |
1.048 |
1.562 |
-0.513 |
CH3OCHO |
methyl formate |
4.537 |
5.050 |
-0.513 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.887 |
4.400 |
-0.513 |
C4H10O |
Ethoxy ethane |
8.220 |
8.730 |
-0.510 |
H2CO |
Formaldehyde |
2.265 |
2.770 |
-0.504 |
C3H5Cl |
1-Propene, 3-chloro- |
6.900 |
7.400 |
-0.501 |
NH3 |
Ammonia |
1.614 |
2.103 |
-0.489 |
SiF4 |
Silicon tetrafluoride |
2.834 |
3.319 |
-0.485 |
HCOOH |
Formic acid |
2.837 |
3.319 |
-0.482 |
C3H6O3 |
1,3,5-Trioxane |
6.541 |
7.020 |
-0.478 |
SiH4 |
Silane |
4.303 |
4.777 |
-0.475 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.117 |
9.591 |
-0.474 |
CH3OH |
Methyl alcohol |
2.742 |
3.210 |
-0.468 |
HCN |
Hydrogen cyanide |
2.132 |
2.593 |
-0.461 |
H2O |
Water |
1.042 |
1.501 |
-0.459 |
C3H7OC3H7 |
di-n-propyl ether |
11.768 |
12.219 |
-0.451 |
O2 |
Oxygen diatomic |
1.117 |
1.562 |
-0.445 |
C3H7ONO |
Propyl nitrite |
8.057 |
8.500 |
-0.443 |
C3H7OH |
1-Propanol |
6.231 |
6.670 |
-0.439 |
HCOOH |
Formic acid |
2.890 |
3.319 |
-0.430 |
C4H2 |
Diacetylene |
6.386 |
6.811 |
-0.425 |
C3H7OH |
1-Propanol |
6.248 |
6.670 |
-0.422 |
PF5 |
Phosphorus pentafluoride |
3.228 |
3.650 |
-0.421 |
CH3NH2 |
methyl amine |
3.337 |
3.754 |
-0.416 |
NO |
Nitric oxide |
1.284 |
1.698 |
-0.415 |
BF3 |
Borane, trifluoro- |
2.006 |
2.420 |
-0.414 |
B2H6 |
Diborane |
4.710 |
5.115 |
-0.405 |
CH2CCH2 |
allene |
5.289 |
5.690 |
-0.401 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.272 |
6.670 |
-0.398 |
CH3CN |
Acetonitrile |
3.911 |
4.280 |
-0.369 |
F2 |
Fluorine diatomic |
0.801 |
1.160 |
-0.359 |
PH3 |
Phosphine |
3.883 |
4.237 |
-0.353 |
CH3F |
Methyl fluoride |
2.192 |
2.540 |
-0.348 |
CO2 |
Carbon dioxide |
2.172 |
2.507 |
-0.335 |
C6H5CN |
phenyl cyanide |
11.681 |
11.981 |
-0.300 |
C3F6 |
hexafluoropropene |
5.538 |
5.838 |
-0.300 |
C2H6 |
Ethane |
3.934 |
4.226 |
-0.292 |
N2 |
Nitrogen diatomic |
1.429 |
1.710 |
-0.282 |
C2H5SC2H5 |
Diethyl sulfide |
10.272 |
10.549 |
-0.278 |
CH3NHCH3 |
Dimethylamine |
5.173 |
5.447 |
-0.274 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
CO |
Carbon monoxide |
1.689 |
1.953 |
-0.264 |
FCN |
Cyanogen fluoride |
2.295 |
2.550 |
-0.255 |
C2H6 |
Ethane |
3.972 |
4.226 |
-0.254 |
C2H5F |
fluoroethane |
3.928 |
4.164 |
-0.236 |
CH3COCH3 |
Acetone |
6.034 |
6.270 |
-0.236 |
CH4 |
Methane |
2.227 |
2.448 |
-0.221 |
CH3CHO |
Acetaldehyde |
4.067 |
4.278 |
-0.211 |
HD |
Deuterium hydride |
0.587 |
0.791 |
-0.204 |
H2 |
Hydrogen diatomic |
0.587 |
0.787 |
-0.201 |
C3H8 |
Propane |
5.724 |
5.921 |
-0.198 |
D2 |
Deuterium diatomic |
0.587 |
0.783 |
-0.196 |
C3H2N2 |
Malononitrile |
5.657 |
5.790 |
-0.133 |
H2+ |
Hydrogen cation |
0.399 |
0.469 |
-0.071 |
GeH4 |
Germane |
4.706 |
4.770 |
-0.064 |
N(CH3)3 |
Trimethylamine |
7.045 |
7.076 |
-0.031 |
CO |
Carbon monoxide |
1.961 |
1.953 |
0.008 |
C12H10 |
biphenyl |
19.715 |
19.640 |
0.074 |
C5H8 |
Spiropentane |
8.166 |
8.049 |
0.117 |
B3N3H6 |
borazine |
8.635 |
8.000 |
0.635 |
C18H12 |
Tetracene |
35.356 |
32.270 |
3.086 |
MgO |
magnesium oxide |
6.878 |
1.750 |
5.128 |
CaO |
Calcium monoxide |
9.555 |
2.841 |
6.714 |