species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
3.184 |
7.483 |
-4.299 |
ClF3 |
Chlorine trifluoride |
3.743 |
7.483 |
-3.740 |
SiH3Cl |
chlorosilane |
5.634 |
9.113 |
-3.479 |
Li |
Lithium atom |
21.911 |
24.330 |
-2.419 |
C5H12O |
1-Pentanol |
9.808 |
11.581 |
-1.772 |
Cl2CS |
Thiophosgene |
7.998 |
9.573 |
-1.575 |
BeH2 |
beryllium dihydride |
2.787 |
4.340 |
-1.553 |
CH2Cl2 |
Methylene chloride |
5.238 |
6.659 |
-1.421 |
N2O4 |
Dinitrogen tetroxide |
5.120 |
6.495 |
-1.375 |
CH2CHCHCH2 |
1,3-Butadiene |
7.554 |
8.881 |
-1.327 |
C2H6O2S |
Dimethyl sulfone |
7.140 |
8.401 |
-1.261 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.626 |
17.886 |
-1.260 |
C2H4S |
Thiirane |
5.750 |
6.910 |
-1.160 |
C6H5CHO |
benzaldehyde |
11.658 |
12.800 |
-1.142 |
C6H5OCH3 |
Anisole |
11.981 |
13.100 |
-1.118 |
C10H8 |
naphthalene |
16.316 |
17.400 |
-1.084 |
S |
Sulfur atom |
1.866 |
2.900 |
-1.034 |
C5H12 |
Propane, 2,2-dimethyl- |
9.214 |
10.240 |
-1.026 |
CF2Cl2 |
difluorodichloromethane |
5.368 |
6.370 |
-1.003 |
O3 |
Ozone |
2.092 |
3.079 |
-0.987 |
C6H12 |
hex-1-ene |
10.672 |
11.650 |
-0.978 |
C5H5N |
Pyridine |
8.522 |
9.493 |
-0.971 |
C6H5F |
Fluorobenzene |
9.253 |
10.200 |
-0.947 |
CH3CH2SH |
ethanethiol |
6.439 |
7.380 |
-0.941 |
C6H5OH |
phenol |
9.973 |
10.909 |
-0.936 |
OCS |
Carbonyl sulfide |
4.174 |
5.090 |
-0.916 |
C2H8N2 |
Ethylenediamine |
6.285 |
7.200 |
-0.915 |
C6H10O |
cyclohexanone |
10.154 |
11.061 |
-0.906 |
C6H5CHCH2 |
Styrene |
13.511 |
14.409 |
-0.899 |
C3H4N2 |
1H-Pyrazole |
6.354 |
7.230 |
-0.876 |
H2S |
Hydrogen sulfide |
2.761 |
3.631 |
-0.869 |
C6H12 |
Cyclohexane |
10.131 |
11.000 |
-0.869 |
C4H5N |
Pyrrole |
7.078 |
7.940 |
-0.861 |
C4H4O |
Furan |
6.378 |
7.230 |
-0.852 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.918 |
7.769 |
-0.851 |
Cl |
Chlorine atom |
1.342 |
2.180 |
-0.838 |
CH2CO |
Ketene |
3.606 |
4.400 |
-0.794 |
CH3Cl |
Methyl chloride |
3.624 |
4.416 |
-0.792 |
SO2 |
Sulfur dioxide |
3.091 |
3.882 |
-0.792 |
C6H5NH2 |
aniline |
10.812 |
11.581 |
-0.769 |
SO3 |
Sulfur trioxide |
3.533 |
4.297 |
-0.764 |
C5H10 |
Cyclopentane |
8.411 |
9.170 |
-0.758 |
CH3CCH |
propyne |
4.795 |
5.550 |
-0.755 |
C5H10O |
3-Pentanone |
9.177 |
9.930 |
-0.753 |
C5H10 |
2-Pentene, (E)- |
9.096 |
9.839 |
-0.744 |
C6H6 |
Benzene |
9.225 |
9.959 |
-0.735 |
C5H11N |
Piperidine |
9.587 |
10.320 |
-0.732 |
HCl |
Hydrogen chloride |
1.785 |
2.515 |
-0.730 |
C3H4N2 |
1H-Imidazole |
6.370 |
7.090 |
-0.720 |
NO2 |
Nitrogen dioxide |
2.191 |
2.910 |
-0.720 |
CH3COCH2CH3 |
2-Butanone |
7.474 |
8.190 |
-0.717 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.287 |
8.000 |
-0.714 |
F2SO |
Thionyl Fluoride |
3.215 |
3.927 |
-0.712 |
CH3CH2NH2 |
Ethylamine |
5.163 |
5.870 |
-0.707 |
N2H4 |
Hydrazine |
2.755 |
3.460 |
-0.705 |
NF3 |
Nitrogen trifluoride |
2.108 |
2.810 |
-0.701 |
C2H6O2 |
1,2-Ethanediol |
5.012 |
5.710 |
-0.698 |
CHOCHCHCH3 |
2-Butenal |
7.811 |
8.500 |
-0.689 |
C5H12O |
Propane, 1-ethoxy- |
10.000 |
10.680 |
-0.680 |
CH2CHCHO |
Acrolein |
5.703 |
6.379 |
-0.676 |
C5H10O |
2-Pentanone |
9.256 |
9.930 |
-0.674 |
CHOCH2CH2CH3 |
Butanal |
7.508 |
8.180 |
-0.672 |
CH3NO2 |
Methane, nitro- |
4.133 |
4.800 |
-0.666 |
C3H8O3 |
1,2,3-Propanetriol |
7.198 |
7.860 |
-0.661 |
C2F6 |
hexafluoroethane |
4.010 |
4.668 |
-0.658 |
CH3COOH |
Acetic acid |
4.495 |
5.149 |
-0.655 |
C2N2 |
Cyanogen |
4.360 |
5.015 |
-0.654 |
C6H10 |
1-Hexyne |
10.259 |
10.900 |
-0.641 |
C6H5CH3 |
toluene |
11.222 |
11.861 |
-0.639 |
N2O |
Nitrous oxide |
2.364 |
2.998 |
-0.634 |
CH3CCCH3 |
2-Butyne |
6.848 |
7.480 |
-0.633 |
C2H2 |
Acetylene |
2.856 |
3.487 |
-0.631 |
C2H4 |
Ethylene |
3.560 |
4.188 |
-0.628 |
C10H16 |
adamantane |
15.306 |
15.930 |
-0.624 |
CHONH2 |
formamide |
3.462 |
4.080 |
-0.618 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.265 |
7.880 |
-0.615 |
C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
C2H4O |
Ethylene oxide |
3.820 |
4.431 |
-0.611 |
C5H12 |
Pentane |
9.272 |
9.879 |
-0.608 |
C6H5NO2 |
Nitrobenzene |
11.653 |
12.259 |
-0.607 |
Si2H6 |
disilane |
8.805 |
9.410 |
-0.605 |
CH3CH2CHO |
Propanal |
5.747 |
6.350 |
-0.603 |
CH3CH2OH |
Ethanol |
4.522 |
5.112 |
-0.590 |
CH3OCH3 |
Dimethyl ether |
4.583 |
5.160 |
-0.577 |
CH3SH |
Methanethiol |
4.610 |
5.186 |
-0.576 |
C4H8O2 |
1,4-Dioxane |
7.856 |
8.430 |
-0.575 |
CH2CHCH2CH2CH3 |
1-pentene |
9.076 |
9.650 |
-0.574 |
C4H10O |
2-Butanol, (.+/-.)- |
7.998 |
8.570 |
-0.571 |
C6H14 |
Hexane |
11.066 |
11.630 |
-0.563 |
CHF3 |
Methane, trifluoro- |
2.252 |
2.801 |
-0.549 |
CH2CHCH3 |
Propene |
5.441 |
5.990 |
-0.548 |
CH2F2 |
Methane, difluoro- |
2.214 |
2.761 |
-0.547 |
CH3COOCH3 |
methyl acetate |
6.265 |
6.811 |
-0.546 |
CF4 |
Carbon tetrafluoride |
2.279 |
2.824 |
-0.545 |
CH3CONH2 |
Acetamide |
5.130 |
5.670 |
-0.539 |
CH3OCHO |
methyl formate |
4.515 |
5.050 |
-0.535 |
CH3CH(CH3)CH3 |
Isobutane |
7.488 |
8.009 |
-0.521 |
CH3CH2CH2CH3 |
Butane |
7.499 |
8.020 |
-0.520 |
CH3COCH3 |
Acetone |
5.752 |
6.270 |
-0.518 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.889 |
4.400 |
-0.510 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.510 |
H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
C4H10O |
Ethoxy ethane |
8.224 |
8.730 |
-0.505 |
C7H16 |
heptane |
12.873 |
13.371 |
-0.497 |
NH3 |
Ammonia |
1.618 |
2.103 |
-0.485 |
C3H6O3 |
1,3,5-Trioxane |
6.535 |
7.020 |
-0.484 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.397 |
7.880 |
-0.484 |
C4H5N |
(E)-2-Butenenitrile |
7.734 |
8.201 |
-0.467 |
CH3OH |
Methyl alcohol |
2.749 |
3.210 |
-0.461 |
H2O |
Water |
1.041 |
1.501 |
-0.460 |
HCN |
Hydrogen cyanide |
2.136 |
2.593 |
-0.457 |
PF5 |
Phosphorus pentafluoride |
3.195 |
3.650 |
-0.455 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.139 |
9.591 |
-0.452 |
C |
Carbon atom |
1.314 |
1.760 |
-0.446 |
O2 |
Oxygen diatomic |
1.128 |
1.562 |
-0.434 |
BF3 |
Borane, trifluoro- |
2.001 |
2.420 |
-0.419 |
NO |
Nitric oxide |
1.280 |
1.698 |
-0.418 |
B |
Boron atom |
2.616 |
3.030 |
-0.414 |
C3H7OH |
1-Propanol |
6.259 |
6.670 |
-0.411 |
CH3NH2 |
methyl amine |
3.346 |
3.754 |
-0.408 |
O |
Oxygen atom |
0.402 |
0.802 |
-0.400 |
SiH4 |
Silane |
4.384 |
4.777 |
-0.393 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.391 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.280 |
6.670 |
-0.390 |
H |
Hydrogen atom |
0.286 |
0.667 |
-0.381 |
F2 |
Fluorine diatomic |
0.795 |
1.160 |
-0.365 |
CH2CCH2 |
allene |
5.327 |
5.690 |
-0.363 |
CH3CN |
Acetonitrile |
3.932 |
4.280 |
-0.347 |
C4H2 |
Diacetylene |
6.466 |
6.811 |
-0.345 |
CH3F |
Methyl fluoride |
2.202 |
2.540 |
-0.338 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
PH3 |
Phosphine |
3.914 |
4.237 |
-0.322 |
F |
Fluorine atom |
0.241 |
0.557 |
-0.316 |
N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
CO |
Carbon monoxide |
1.676 |
1.953 |
-0.277 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.268 |
FCN |
Cyanogen fluoride |
2.284 |
2.550 |
-0.266 |
C6H5CN |
phenyl cyanide |
11.715 |
11.981 |
-0.266 |
CH3NHCH3 |
Dimethylamine |
5.188 |
5.447 |
-0.260 |
C2H6 |
Ethane |
3.982 |
4.226 |
-0.244 |
Ne |
Neon atom |
0.155 |
0.381 |
-0.226 |
C2H5F |
fluoroethane |
3.941 |
4.164 |
-0.223 |
CH3CHO |
Acetaldehyde |
4.066 |
4.278 |
-0.212 |
CH4 |
Methane |
2.236 |
2.448 |
-0.212 |
HD |
Deuterium hydride |
0.597 |
0.791 |
-0.194 |
H2 |
Hydrogen diatomic |
0.597 |
0.787 |
-0.191 |
D2 |
Deuterium diatomic |
0.597 |
0.783 |
-0.186 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.183 |
He |
Helium atom |
0.096 |
0.208 |
-0.112 |
C3H2N2 |
Malononitrile |
5.694 |
5.790 |
-0.096 |
H2+ |
Hydrogen cation |
0.402 |
0.469 |
-0.068 |
N(CH3)3 |
Trimethylamine |
7.050 |
7.076 |
-0.026 |
Na |
Sodium atom |
24.205 |
24.110 |
0.095 |
C5H8 |
Spiropentane |
8.154 |
8.049 |
0.105 |
C12H10 |
biphenyl |
19.770 |
19.640 |
0.130 |
C5H12 |
Butane, 2-methyl- |
9.201 |
8.770 |
0.431 |
Be |
Beryllium atom |
6.367 |
5.600 |
0.767 |
MgO |
magnesium oxide |
7.733 |
1.750 |
5.983 |