species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
3.437 |
7.483 |
-4.046 |
ClF3 |
Chlorine trifluoride |
3.937 |
7.483 |
-3.547 |
Li |
Lithium atom |
20.908 |
24.330 |
-3.422 |
SiH3Cl |
chlorosilane |
5.884 |
9.113 |
-3.230 |
CS2 |
Carbon disulfide |
7.040 |
8.749 |
-1.708 |
BeH2 |
beryllium dihydride |
2.922 |
4.340 |
-1.418 |
Cl2CS |
Thiophosgene |
8.297 |
9.573 |
-1.276 |
Si |
Silicon atom |
4.109 |
5.380 |
-1.271 |
CH2Cl2 |
Methylene chloride |
5.436 |
6.659 |
-1.223 |
C5H12O |
1-Pentanol |
10.369 |
11.581 |
-1.211 |
Na |
Sodium atom |
22.930 |
24.110 |
-1.180 |
Cl2 |
Chlorine diatomic |
3.442 |
4.610 |
-1.168 |
CH2CHCHCH2 |
1,3-Butadiene |
7.831 |
8.881 |
-1.049 |
S |
Sulfur atom |
1.880 |
2.900 |
-1.020 |
C2H4S |
Thiirane |
5.933 |
6.910 |
-0.977 |
N2O4 |
Dinitrogen tetroxide |
5.543 |
6.495 |
-0.952 |
O3 |
Ozone |
2.134 |
3.079 |
-0.945 |
Cl |
Chlorine atom |
1.353 |
2.180 |
-0.827 |
OCS |
Carbonyl sulfide |
4.268 |
5.090 |
-0.822 |
H2S |
Hydrogen sulfide |
2.829 |
3.631 |
-0.802 |
C2H6O2S |
Dimethyl sulfone |
7.622 |
8.401 |
-0.778 |
CF2Cl2 |
difluorodichloromethane |
5.635 |
6.370 |
-0.736 |
HCl |
Hydrogen chloride |
1.819 |
2.515 |
-0.696 |
CH3Cl |
Methyl chloride |
3.738 |
4.416 |
-0.678 |
CH3CH2SH |
ethanethiol |
6.703 |
7.380 |
-0.677 |
CH2CO |
Ketene |
3.723 |
4.400 |
-0.676 |
NO2 |
Nitrogen dioxide |
2.242 |
2.910 |
-0.669 |
C5H5N |
Pyridine |
8.831 |
9.493 |
-0.662 |
SO2 |
Sulfur dioxide |
3.232 |
3.882 |
-0.650 |
C3H4N2 |
1H-Pyrazole |
6.599 |
7.230 |
-0.631 |
C4H4O |
Furan |
6.616 |
7.230 |
-0.613 |
C4H5N |
Pyrrole |
7.327 |
7.940 |
-0.613 |
C6H5CHO |
benzaldehyde |
12.220 |
12.800 |
-0.580 |
C2H2 |
Acetylene |
2.917 |
3.487 |
-0.570 |
CH3CCH |
propyne |
4.984 |
5.550 |
-0.566 |
N2O |
Nitrous oxide |
2.436 |
2.998 |
-0.562 |
N2H4 |
Hydrazine |
2.902 |
3.460 |
-0.558 |
C6H5OCH3 |
Anisole |
12.557 |
13.100 |
-0.543 |
C5H12 |
Propane, 2,2-dimethyl- |
9.697 |
10.240 |
-0.542 |
C2H4 |
Ethylene |
3.659 |
4.188 |
-0.529 |
SO3 |
Sulfur trioxide |
3.768 |
4.297 |
-0.529 |
C2H8N2 |
Ethylenediamine |
6.680 |
7.200 |
-0.521 |
NF3 |
Nitrogen trifluoride |
2.291 |
2.810 |
-0.519 |
C6H5OH |
phenol |
10.396 |
10.909 |
-0.514 |
F2SO |
Thionyl Fluoride |
3.434 |
3.927 |
-0.493 |
C2N2 |
Cyanogen |
4.549 |
5.015 |
-0.465 |
C6H12 |
hex-1-ene |
11.191 |
11.650 |
-0.459 |
CH3NO2 |
Methane, nitro- |
4.345 |
4.800 |
-0.455 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.322 |
7.769 |
-0.448 |
C3H4N2 |
1H-Imidazole |
6.647 |
7.090 |
-0.443 |
C6H6 |
Benzene |
9.530 |
9.959 |
-0.430 |
C10H8 |
naphthalene |
16.973 |
17.400 |
-0.427 |
O2 |
Oxygen diatomic |
1.137 |
1.562 |
-0.425 |
CH3SH |
Methanethiol |
4.765 |
5.186 |
-0.422 |
C3H8O2 |
Methane, dimethoxy- |
7.280 |
7.700 |
-0.420 |
C2H4O |
Ethylene oxide |
4.016 |
4.431 |
-0.415 |
CH2CHCHO |
Acrolein |
5.967 |
6.379 |
-0.413 |
CH2F2 |
Methane, difluoro- |
2.352 |
2.761 |
-0.409 |
H2O |
Water |
1.093 |
1.501 |
-0.408 |
NH3 |
Ammonia |
1.698 |
2.103 |
-0.405 |
C3H6 |
Cyclopropane |
5.236 |
5.640 |
-0.404 |
CH3CH2NH2 |
Ethylamine |
5.473 |
5.870 |
-0.396 |
HCN |
Hydrogen cyanide |
2.200 |
2.593 |
-0.393 |
CHF3 |
Methane, trifluoro- |
2.409 |
2.801 |
-0.392 |
NO |
Nitric oxide |
1.307 |
1.698 |
-0.391 |
C2H6O2 |
1,2-Ethanediol |
5.321 |
5.710 |
-0.389 |
CF4 |
Carbon tetrafluoride |
2.443 |
2.824 |
-0.382 |
H2CO |
Formaldehyde |
2.388 |
2.770 |
-0.382 |
CH3COOH |
Acetic acid |
4.776 |
5.149 |
-0.373 |
CHONH2 |
formamide |
3.715 |
4.080 |
-0.365 |
C2F6 |
hexafluoroethane |
4.308 |
4.668 |
-0.360 |
F2 |
Fluorine diatomic |
0.806 |
1.160 |
-0.354 |
C6H12 |
Cyclohexane |
10.654 |
11.000 |
-0.346 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.662 |
8.000 |
-0.339 |
C6H10O |
cyclohexanone |
10.727 |
11.061 |
-0.333 |
CH3CH2OH |
Ethanol |
4.780 |
5.112 |
-0.333 |
CH2CHCH3 |
Propene |
5.658 |
5.990 |
-0.332 |
HCOOH |
Formic acid |
2.998 |
3.319 |
-0.321 |
CH3OH |
Methyl alcohol |
2.897 |
3.210 |
-0.312 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.583 |
17.886 |
-0.303 |
C6H5CHCH2 |
Styrene |
14.112 |
14.409 |
-0.298 |
C6H5NH2 |
aniline |
11.283 |
11.581 |
-0.297 |
C5H10 |
2-Pentene, (E)- |
9.544 |
9.839 |
-0.296 |
CH3COCH2CH3 |
2-Butanone |
7.895 |
8.190 |
-0.295 |
CO2 |
Carbon dioxide |
2.213 |
2.507 |
-0.294 |
CH3OCH3 |
Dimethyl ether |
4.868 |
5.160 |
-0.292 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.592 |
7.880 |
-0.288 |
CH3CCCH3 |
2-Butyne |
7.202 |
7.480 |
-0.278 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.133 |
4.400 |
-0.266 |
CH3CH2CHO |
Propanal |
6.084 |
6.350 |
-0.265 |
BF3 |
Borane, trifluoro- |
2.162 |
2.420 |
-0.258 |
CH3OCHO |
methyl formate |
4.800 |
5.050 |
-0.250 |
CHOCHCHCH3 |
2-Butenal |
8.251 |
8.500 |
-0.249 |
N2 |
Nitrogen diatomic |
1.463 |
1.710 |
-0.247 |
HF |
Hydrogen fluoride |
0.558 |
0.800 |
-0.243 |
CH3NH2 |
methyl amine |
3.519 |
3.754 |
-0.235 |
CHOCH2CH2CH3 |
Butanal |
7.950 |
8.180 |
-0.230 |
CO |
Carbon monoxide |
1.728 |
1.953 |
-0.225 |
CH3F |
Methyl fluoride |
2.317 |
2.540 |
-0.223 |
C5H10O |
3-Pentanone |
9.710 |
9.930 |
-0.220 |
CH2CCH2 |
allene |
5.475 |
5.690 |
-0.215 |
CH3CONH2 |
Acetamide |
5.465 |
5.670 |
-0.204 |
PH3 |
Phosphine |
4.033 |
4.237 |
-0.204 |
SiH4 |
Silane |
4.582 |
4.777 |
-0.196 |
C6H5CH3 |
toluene |
11.669 |
11.861 |
-0.192 |
Si2H6 |
disilane |
9.223 |
9.410 |
-0.186 |
CH3CN |
Acetonitrile |
4.100 |
4.280 |
-0.179 |
HD |
Deuterium hydride |
0.613 |
0.791 |
-0.178 |
H2 |
Hydrogen diatomic |
0.613 |
0.787 |
-0.174 |
PF5 |
Phosphorus pentafluoride |
3.477 |
3.650 |
-0.173 |
C5H11N |
Piperidine |
10.148 |
10.320 |
-0.171 |
D2 |
Deuterium diatomic |
0.613 |
0.783 |
-0.170 |
CH3COCH3 |
Acetone |
6.100 |
6.270 |
-0.170 |
FCN |
Cyanogen fluoride |
2.390 |
2.550 |
-0.160 |
C3H8O3 |
1,2,3-Propanetriol |
7.704 |
7.860 |
-0.156 |
CH3COOCH3 |
methyl acetate |
6.663 |
6.811 |
-0.148 |
CH2CHCH2CH2CH3 |
1-pentene |
9.509 |
9.650 |
-0.141 |
CH3CH2CH2CH3 |
Butane |
7.881 |
8.020 |
-0.139 |
CH3CH(CH3)CH3 |
Isobutane |
7.875 |
8.009 |
-0.134 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.750 |
7.880 |
-0.131 |
B2H6 |
Diborane |
4.986 |
5.115 |
-0.130 |
C5H12 |
Pentane |
9.758 |
9.879 |
-0.122 |
CH4 |
Methane |
2.327 |
2.448 |
-0.121 |
C6H10 |
1-Hexyne |
10.784 |
10.900 |
-0.116 |
C4H10O |
2-Butanol, (.+/-.)- |
8.471 |
8.570 |
-0.098 |
C5H11N |
Piperidine |
10.232 |
10.320 |
-0.087 |
C4H2 |
Diacetylene |
6.738 |
6.811 |
-0.073 |
C4H5N |
(E)-2-Butenenitrile |
8.128 |
8.201 |
-0.073 |
C2H6 |
Ethane |
4.160 |
4.226 |
-0.066 |
C5H12O |
Propane, 1-ethoxy- |
10.616 |
10.680 |
-0.063 |
C3H7OH |
1-Propanol |
6.609 |
6.670 |
-0.061 |
H2+ |
Hydrogen cation |
0.411 |
0.469 |
-0.058 |
C6H5NO2 |
Nitrobenzene |
12.212 |
12.259 |
-0.048 |
C3H6O3 |
1,3,5-Trioxane |
6.984 |
7.020 |
-0.036 |
C4H8O2 |
1,4-Dioxane |
8.414 |
8.430 |
-0.017 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.654 |
6.670 |
-0.016 |
C2H5F |
fluoroethane |
4.160 |
4.164 |
-0.004 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.602 |
9.591 |
0.011 |
C4H10O |
Ethoxy ethane |
8.741 |
8.730 |
0.011 |
C6H14 |
Hexane |
11.659 |
11.630 |
0.029 |
CH3CHO |
Acetaldehyde |
4.321 |
4.278 |
0.043 |
CH3NHCH3 |
Dimethylamine |
5.494 |
5.447 |
0.046 |
C3H8 |
Propane |
6.019 |
5.921 |
0.097 |
C3H2N2 |
Malononitrile |
5.947 |
5.790 |
0.158 |
C10H16 |
adamantane |
16.103 |
15.930 |
0.174 |
C7H16 |
heptane |
13.570 |
13.371 |
0.199 |
C6H5CN |
phenyl cyanide |
12.217 |
11.981 |
0.237 |
N(CH3)3 |
Trimethylamine |
7.492 |
7.076 |
0.416 |
C5H8 |
Spiropentane |
8.537 |
8.049 |
0.488 |
Be |
Beryllium atom |
6.354 |
5.600 |
0.754 |
C5H12 |
Butane, 2-methyl- |
9.682 |
8.770 |
0.912 |
C12H10 |
biphenyl |
20.739 |
19.640 |
1.098 |
MgO |
magnesium oxide |
7.430 |
1.750 |
5.680 |