species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
3.164 |
7.483 |
-4.320 |
Li |
Lithium atom |
20.324 |
24.330 |
-4.006 |
ClF3 |
Chlorine trifluoride |
3.736 |
7.483 |
-3.748 |
SiH3Cl |
chlorosilane |
5.629 |
9.113 |
-3.484 |
CS2 |
Carbon disulfide |
6.940 |
8.749 |
-1.809 |
C5H12O |
1-Pentanol |
9.826 |
11.581 |
-1.754 |
Cl2CS |
Thiophosgene |
7.967 |
9.573 |
-1.606 |
BeH2 |
beryllium dihydride |
2.772 |
4.340 |
-1.568 |
Na |
Sodium atom |
22.633 |
24.110 |
-1.476 |
CH2Cl2 |
Methylene chloride |
5.228 |
6.659 |
-1.431 |
CH2CHCHCH2 |
1,3-Butadiene |
7.520 |
8.881 |
-1.360 |
N2O4 |
Dinitrogen tetroxide |
5.137 |
6.495 |
-1.358 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.602 |
17.886 |
-1.284 |
C2H6O2S |
Dimethyl sulfone |
7.139 |
8.401 |
-1.262 |
Cl2 |
Chlorine diatomic |
3.384 |
4.610 |
-1.226 |
C2H4S |
Thiirane |
5.735 |
6.910 |
-1.175 |
C6H5OCH3 |
Anisole |
11.950 |
13.100 |
-1.150 |
C10H8 |
naphthalene |
16.254 |
17.400 |
-1.146 |
S |
Sulfur atom |
1.855 |
2.900 |
-1.045 |
CF2Cl2 |
difluorodichloromethane |
5.353 |
6.370 |
-1.017 |
C5H12 |
Propane, 2,2-dimethyl- |
9.238 |
10.240 |
-1.001 |
C5H5N |
Pyridine |
8.498 |
9.493 |
-0.996 |
O3 |
Ozone |
2.090 |
3.079 |
-0.989 |
C6H5F |
Fluorobenzene |
9.223 |
10.200 |
-0.977 |
C6H12 |
hex-1-ene |
10.675 |
11.650 |
-0.976 |
C6H5OH |
phenol |
9.948 |
10.909 |
-0.961 |
C6H5CHCH2 |
Styrene |
13.458 |
14.409 |
-0.952 |
CH3CH2SH |
ethanethiol |
6.436 |
7.380 |
-0.944 |
OCS |
Carbonyl sulfide |
4.158 |
5.090 |
-0.932 |
C2H8N2 |
Ethylenediamine |
6.288 |
7.200 |
-0.912 |
C6H10O |
cyclohexanone |
10.166 |
11.061 |
-0.895 |
C3H4N2 |
1H-Pyrazole |
6.338 |
7.230 |
-0.892 |
H2S |
Hydrogen sulfide |
2.751 |
3.631 |
-0.880 |
C4H5N |
Pyrrole |
7.061 |
7.940 |
-0.879 |
C4H4O |
Furan |
6.361 |
7.230 |
-0.869 |
C6H12 |
Cyclohexane |
10.152 |
11.000 |
-0.848 |
Cl |
Chlorine atom |
1.336 |
2.180 |
-0.844 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.931 |
7.769 |
-0.838 |
SO2 |
Sulfur dioxide |
3.077 |
3.882 |
-0.806 |
CH2CO |
Ketene |
3.597 |
4.400 |
-0.803 |
C6H5NH2 |
aniline |
10.785 |
11.581 |
-0.796 |
CH3Cl |
Methyl chloride |
3.621 |
4.416 |
-0.795 |
SO3 |
Sulfur trioxide |
3.521 |
4.297 |
-0.776 |
CH3CCH |
propyne |
4.790 |
5.550 |
-0.760 |
C6H6 |
Benzene |
9.199 |
9.959 |
-0.760 |
C5H10 |
2-Pentene, (E)- |
9.096 |
9.839 |
-0.744 |
C3H4N2 |
1H-Imidazole |
6.351 |
7.090 |
-0.739 |
HCl |
Hydrogen chloride |
1.779 |
2.515 |
-0.736 |
F2SO |
Thionyl Fluoride |
3.197 |
3.927 |
-0.730 |
CH3COCH2CH3 |
2-Butanone |
7.463 |
8.190 |
-0.727 |
NO2 |
Nitrogen dioxide |
2.185 |
2.910 |
-0.726 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.276 |
8.000 |
-0.725 |
N2H4 |
Hydrazine |
2.749 |
3.460 |
-0.711 |
NF3 |
Nitrogen trifluoride |
2.101 |
2.810 |
-0.708 |
CHOCHCHCH3 |
2-Butenal |
7.796 |
8.500 |
-0.704 |
C5H10 |
Cyclopentane |
8.467 |
9.170 |
-0.703 |
CH3CH2NH2 |
Ethylamine |
5.168 |
5.870 |
-0.702 |
C2H6O2 |
1,2-Ethanediol |
5.013 |
5.710 |
-0.697 |
CH2CHCHO |
Acrolein |
5.686 |
6.379 |
-0.694 |
C5H10O |
2-Pentanone |
9.245 |
9.930 |
-0.684 |
C2N2 |
Cyanogen |
4.340 |
5.015 |
-0.675 |
C3H8O2 |
Methane, dimethoxy- |
7.029 |
7.700 |
-0.671 |
CH3NO2 |
Methane, nitro- |
4.131 |
4.800 |
-0.669 |
CHOCH2CH2CH3 |
Butanal |
7.514 |
8.180 |
-0.666 |
C5H11N |
Piperidine |
9.655 |
10.320 |
-0.664 |
C2F6 |
hexafluoroethane |
4.006 |
4.668 |
-0.662 |
C6H5CH3 |
toluene |
11.202 |
11.861 |
-0.659 |
C6H5NO2 |
Nitrobenzene |
11.602 |
12.259 |
-0.657 |
C5H12O |
Propane, 1-ethoxy- |
10.023 |
10.680 |
-0.656 |
CH3COOH |
Acetic acid |
4.493 |
5.149 |
-0.656 |
C5H11N |
Piperidine |
9.676 |
10.320 |
-0.644 |
N2O |
Nitrous oxide |
2.358 |
2.998 |
-0.640 |
C3H8O3 |
1,2,3-Propanetriol |
7.220 |
7.860 |
-0.640 |
C2H2 |
Acetylene |
2.848 |
3.487 |
-0.639 |
C2H4 |
Ethylene |
3.552 |
4.188 |
-0.635 |
CH3CCCH3 |
2-Butyne |
6.847 |
7.480 |
-0.633 |
C6H10 |
1-Hexyne |
10.269 |
10.900 |
-0.632 |
CHONH2 |
formamide |
3.456 |
4.080 |
-0.624 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.269 |
7.880 |
-0.612 |
C2H4O |
Ethylene oxide |
3.820 |
4.431 |
-0.611 |
C3H6 |
Cyclopropane |
5.034 |
5.640 |
-0.606 |
Si2H6 |
disilane |
8.805 |
9.410 |
-0.604 |
CH3CH2CHO |
Propanal |
5.749 |
6.350 |
-0.600 |
C10H16 |
adamantane |
15.334 |
15.930 |
-0.596 |
C5H12 |
Pentane |
9.293 |
9.879 |
-0.586 |
CH3CH2OH |
Ethanol |
4.527 |
5.112 |
-0.585 |
CH3SH |
Methanethiol |
4.603 |
5.186 |
-0.583 |
CH3OCH3 |
Dimethyl ether |
4.587 |
5.160 |
-0.572 |
C4H8O2 |
1,4-Dioxane |
7.860 |
8.430 |
-0.570 |
C4H10O |
2-Butanol, (.+/-.)- |
8.011 |
8.570 |
-0.558 |
CHF3 |
Methane, trifluoro- |
2.246 |
2.801 |
-0.554 |
CH2F2 |
Methane, difluoro- |
2.209 |
2.761 |
-0.552 |
CH2CHCH3 |
Propene |
5.438 |
5.990 |
-0.552 |
CF4 |
Carbon tetrafluoride |
2.274 |
2.824 |
-0.551 |
CH3COOCH3 |
methyl acetate |
6.267 |
6.811 |
-0.544 |
CH3OCHO |
methyl formate |
4.510 |
5.050 |
-0.540 |
C6H14 |
Hexane |
11.092 |
11.630 |
-0.537 |
HCOOH |
Formic acid |
2.804 |
3.319 |
-0.515 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.887 |
4.400 |
-0.512 |
CH3COCH3 |
Acetone |
5.758 |
6.270 |
-0.511 |
CH3CONH2 |
Acetamide |
5.159 |
5.670 |
-0.510 |
H2CO |
Formaldehyde |
2.260 |
2.770 |
-0.510 |
CH3CH2CH2CH3 |
Butane |
7.517 |
8.020 |
-0.502 |
CH3CH(CH3)CH3 |
Isobutane |
7.508 |
8.009 |
-0.501 |
B |
Boron atom |
2.530 |
3.030 |
-0.500 |
C |
Carbon atom |
1.268 |
1.760 |
-0.492 |
C3H6O3 |
1,3,5-Trioxane |
6.528 |
7.020 |
-0.491 |
NH3 |
Ammonia |
1.613 |
2.103 |
-0.489 |
C4H10O |
Ethoxy ethane |
8.241 |
8.730 |
-0.489 |
C4H5N |
(E)-2-Butenenitrile |
7.714 |
8.201 |
-0.486 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.400 |
7.880 |
-0.481 |
C7H16 |
heptane |
12.899 |
13.371 |
-0.472 |
H2O |
Water |
1.037 |
1.501 |
-0.464 |
HCN |
Hydrogen cyanide |
2.131 |
2.593 |
-0.463 |
PF5 |
Phosphorus pentafluoride |
3.187 |
3.650 |
-0.463 |
CH3OH |
Methyl alcohol |
2.749 |
3.210 |
-0.461 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.149 |
9.591 |
-0.442 |
O2 |
Oxygen diatomic |
1.121 |
1.562 |
-0.441 |
NO |
Nitric oxide |
1.274 |
1.698 |
-0.424 |
BF3 |
Borane, trifluoro- |
1.999 |
2.420 |
-0.421 |
CH3NH2 |
methyl amine |
3.347 |
3.754 |
-0.406 |
O |
Oxygen atom |
0.397 |
0.802 |
-0.405 |
SiH4 |
Silane |
4.381 |
4.777 |
-0.397 |
CO2 |
Carbon dioxide |
2.112 |
2.507 |
-0.395 |
H |
Hydrogen atom |
0.281 |
0.667 |
-0.386 |
CH2CCH2 |
allene |
5.309 |
5.690 |
-0.381 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.291 |
6.670 |
-0.379 |
C4H2 |
Diacetylene |
6.437 |
6.811 |
-0.374 |
C3H7OH |
1-Propanol |
6.302 |
6.670 |
-0.368 |
F2 |
Fluorine diatomic |
0.797 |
1.160 |
-0.364 |
CH3CN |
Acetonitrile |
3.928 |
4.280 |
-0.352 |
PH3 |
Phosphine |
3.894 |
4.237 |
-0.343 |
CH3F |
Methyl fluoride |
2.201 |
2.540 |
-0.339 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.330 |
F |
Fluorine atom |
0.240 |
0.557 |
-0.317 |
CO |
Carbon monoxide |
1.668 |
1.953 |
-0.285 |
N2 |
Nitrogen diatomic |
1.427 |
1.710 |
-0.283 |
FCN |
Cyanogen fluoride |
2.275 |
2.550 |
-0.275 |
HF |
Hydrogen fluoride |
0.531 |
0.800 |
-0.269 |
C6H5CN |
phenyl cyanide |
11.720 |
11.981 |
-0.260 |
CH3NHCH3 |
Dimethylamine |
5.195 |
5.447 |
-0.252 |
C2H6 |
Ethane |
3.992 |
4.226 |
-0.234 |
C2H5F |
fluoroethane |
3.945 |
4.164 |
-0.219 |
CH3CHO |
Acetaldehyde |
4.066 |
4.278 |
-0.212 |
CH4 |
Methane |
2.241 |
2.448 |
-0.207 |
HD |
Deuterium hydride |
0.595 |
0.791 |
-0.196 |
H2 |
Hydrogen diatomic |
0.595 |
0.787 |
-0.192 |
D2 |
Deuterium diatomic |
0.595 |
0.783 |
-0.188 |
C3H8 |
Propane |
5.752 |
5.921 |
-0.169 |
He |
Helium atom |
0.095 |
0.208 |
-0.113 |
C3H2N2 |
Malononitrile |
5.682 |
5.790 |
-0.108 |
N(CH3)3 |
Trimethylamine |
7.069 |
7.076 |
-0.007 |
C5H8 |
Spiropentane |
8.163 |
8.049 |
0.114 |
C5H12 |
Butane, 2-methyl- |
9.225 |
8.770 |
0.455 |
Be |
Beryllium atom |
6.127 |
5.600 |
0.527 |
MgO |
magnesium oxide |
7.558 |
1.750 |
5.808 |