species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.541 |
|
|
C60 |
Buckminsterfullerene |
72.935 |
79.000 |
-6.064 |
ClF3 |
Chlorine trifluoride |
2.927 |
7.483 |
-4.556 |
SiH3Cl |
chlorosilane |
4.962 |
9.113 |
-4.152 |
ClF3 |
Chlorine trifluoride |
3.523 |
7.483 |
-3.960 |
PBr3 |
Phosphorus tribromide |
10.821 |
14.380 |
-3.559 |
C16H10 |
Pyrene |
26.483 |
29.720 |
-3.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.087 |
17.886 |
-2.799 |
AsCl3 |
Arsenous trichloride |
8.728 |
11.370 |
-2.642 |
CH2Br2 |
dibromomethane |
6.088 |
8.680 |
-2.592 |
CS2 |
Carbon disulfide |
6.222 |
8.749 |
-2.527 |
CSe2 |
Carbon diselenide |
8.762 |
11.269 |
-2.507 |
CCl4 |
Carbon tetrachloride |
7.529 |
10.002 |
-2.473 |
Cl2CS |
Thiophosgene |
7.139 |
9.573 |
-2.434 |
BCl3 |
Borane, trichloro- |
6.306 |
8.700 |
-2.394 |
BBr3 |
Boron tribromide |
8.984 |
11.351 |
-2.367 |
CH2CHCHCH2 |
1,3-Butadiene |
6.637 |
8.881 |
-2.243 |
Br2 |
Bromine diatomic |
4.219 |
6.431 |
-2.213 |
CH2Cl2 |
Methylene chloride |
4.449 |
6.659 |
-2.210 |
CHCl3 |
Chloroform |
5.965 |
8.129 |
-2.165 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.248 |
8.401 |
-2.152 |
HCCCl |
Chloroacetylene |
3.950 |
6.070 |
-2.120 |
Cl2 |
Chlorine diatomic |
2.583 |
4.610 |
-2.027 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.688 |
15.610 |
-1.922 |
P |
Phosphorus atom |
1.736 |
3.630 |
-1.894 |
CF2Cl2 |
difluorodichloromethane |
4.512 |
6.370 |
-1.858 |
C10H8 |
naphthalene |
15.557 |
17.400 |
-1.843 |
BrCN |
Cyanogen bromide |
3.995 |
5.824 |
-1.828 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.197 |
8.000 |
-1.804 |
C6H5CHO |
benzaldehyde |
11.008 |
12.800 |
-1.793 |
CH3Br |
methyl bromide |
3.838 |
5.610 |
-1.772 |
CF3Br |
Bromotrifluoromethane |
3.910 |
5.650 |
-1.740 |
BeH2 |
beryllium dihydride |
2.634 |
4.340 |
-1.706 |
HBr |
hydrogen bromide |
1.971 |
3.616 |
-1.644 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.873 |
6.499 |
-1.627 |
C2H4S |
Thiirane |
5.301 |
6.910 |
-1.609 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.904 |
6.499 |
-1.595 |
C24H12 |
Coronene |
40.911 |
42.499 |
-1.589 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.143 |
13.729 |
-1.586 |
C2H6O2S |
Dimethyl sulfone |
6.819 |
8.401 |
-1.582 |
CH3SCH3 |
Dimethyl sulfide |
5.977 |
7.550 |
-1.573 |
H2Se |
Hydrogen selenide |
3.227 |
4.770 |
-1.543 |
CF3Cl |
Methane, chlorotrifluoro- |
3.120 |
4.650 |
-1.530 |
C2H5Br |
Ethyl bromide |
5.776 |
7.280 |
-1.504 |
C9H20 |
Nonane |
15.876 |
17.370 |
-1.494 |
C6H15N |
triethylamine |
11.890 |
13.380 |
-1.489 |
OCS |
Carbonyl sulfide |
3.611 |
5.090 |
-1.480 |
As4 |
Arsenic tetramer |
15.829 |
17.293 |
-1.465 |
CH2ClCH2OH |
2-Chloroethanol |
5.420 |
6.880 |
-1.460 |
C10H22 |
Decane |
17.646 |
19.100 |
-1.454 |
CH3CH2SH |
ethanethiol |
5.985 |
7.380 |
-1.395 |
C4H5N |
Pyrrole |
6.587 |
7.940 |
-1.353 |
CH3CH2CH2CN |
Butanenitrile |
7.068 |
8.400 |
-1.332 |
CH3Cl |
Methyl chloride |
3.085 |
4.416 |
-1.331 |
C4H4O |
Furan |
5.915 |
7.230 |
-1.315 |
H2S |
Hydrogen sulfide |
2.324 |
3.631 |
-1.306 |
CH3CH2SH |
ethanethiol |
6.078 |
7.380 |
-1.302 |
CHCCH2CH3 |
1-Butyne |
6.136 |
7.410 |
-1.274 |
C6H6 |
Benzene |
8.708 |
9.959 |
-1.252 |
C6H12 |
hex-1-ene |
10.399 |
11.650 |
-1.252 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.736 |
7.969 |
-1.234 |
C5H10O |
3-Pentanone |
8.705 |
9.930 |
-1.225 |
CH2CHCHO |
Acrolein |
5.156 |
6.379 |
-1.224 |
O3 |
Ozone |
1.861 |
3.079 |
-1.219 |
SF6 |
Sulfur Hexafluoride |
3.273 |
4.490 |
-1.217 |
C5H8O |
Cyclopentanone |
8.047 |
9.250 |
-1.202 |
CH3CCH |
propyne |
4.348 |
5.550 |
-1.202 |
CF3CHF2 |
pentafluoroethane |
3.427 |
4.623 |
-1.196 |
HCl |
Hydrogen chloride |
1.320 |
2.515 |
-1.195 |
C3H4N2 |
1H-Imidazole |
5.907 |
7.090 |
-1.182 |
CH3CH2COOH |
Propanoic Acid |
5.789 |
6.960 |
-1.171 |
NH2CH2CH2CH3 |
1-Propanamine |
6.531 |
7.700 |
-1.168 |
SeF6 |
Selenium hexafluoride |
4.160 |
5.320 |
-1.160 |
C4H10O |
Methyl propyl ether |
7.707 |
8.860 |
-1.153 |
CH2CO |
Ketene |
3.267 |
4.400 |
-1.133 |
Si2H6 |
disilane |
8.313 |
9.410 |
-1.096 |
AsH3 |
Arsine |
4.378 |
5.468 |
-1.090 |
C3H7OC3H7 |
di-n-propyl ether |
11.130 |
12.219 |
-1.089 |
C3H7ONO |
Propyl nitrite |
7.426 |
8.500 |
-1.074 |
CH2CHCHO |
Acrolein |
5.316 |
6.379 |
-1.064 |
SO2 |
Sulfur dioxide |
2.835 |
3.882 |
-1.047 |
CH3SH |
Methanethiol |
4.143 |
5.186 |
-1.044 |
C4H2 |
Diacetylene |
5.770 |
6.811 |
-1.040 |
C2N2 |
Cyanogen |
3.985 |
5.015 |
-1.030 |
C2H2 |
Acetylene |
2.459 |
3.487 |
-1.028 |
C4H8O2 |
Ethyl acetate |
7.595 |
8.620 |
-1.025 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.031 |
8.049 |
-1.018 |
N2H4 |
Hydrazine |
2.449 |
3.460 |
-1.011 |
NF3 |
Nitrogen trifluoride |
1.802 |
2.810 |
-1.008 |
SO3 |
Sulfur trioxide |
3.300 |
4.297 |
-0.998 |
CH3NO2 |
Methane, nitro- |
3.805 |
4.800 |
-0.995 |
GeF4 |
Germanium tetrafluoride |
3.062 |
4.050 |
-0.988 |
C3H7OC3H7 |
di-n-propyl ether |
11.234 |
12.219 |
-0.985 |
HCOOC2H5 |
Ethyl formate |
5.896 |
6.880 |
-0.984 |
F2SO |
Thionyl Fluoride |
2.944 |
3.927 |
-0.983 |
NO2 |
Nitrogen dioxide |
1.942 |
2.910 |
-0.968 |
C3H6O3 |
1,3,5-Trioxane |
6.060 |
7.020 |
-0.960 |
C4H10O |
1-Butanol |
7.614 |
8.570 |
-0.956 |
C3F6 |
hexafluoropropene |
4.887 |
5.838 |
-0.951 |
CH3CH2CHO |
Propanal |
5.406 |
6.350 |
-0.944 |
CH2CHCH2CH3 |
1-Butene |
6.887 |
7.830 |
-0.943 |
CHONH2 |
formamide |
3.144 |
4.080 |
-0.936 |
CHONH2 |
formamide |
3.144 |
4.080 |
-0.936 |
CH3OCH3 |
Dimethyl ether |
4.233 |
5.160 |
-0.927 |
C2H5CN |
ethyl cyanide |
5.322 |
6.240 |
-0.918 |
PF5 |
Phosphorus pentafluoride |
2.742 |
3.650 |
-0.908 |
C2H4 |
Ethylene |
3.285 |
4.188 |
-0.903 |
CH3CH2OH |
Ethanol |
4.220 |
5.112 |
-0.892 |
CHF3 |
Methane, trifluoro- |
1.915 |
2.801 |
-0.885 |
N2O |
Nitrous oxide |
2.119 |
2.998 |
-0.879 |
CH2CHCH3 |
Propene |
5.113 |
5.990 |
-0.877 |
C2H4O |
Ethylene oxide |
3.565 |
4.431 |
-0.866 |
C3H6 |
Cyclopropane |
4.776 |
5.640 |
-0.864 |
CH3CH2CH2CH3 |
Butane |
7.161 |
8.020 |
-0.859 |
CH3COCH3 |
Acetone |
5.422 |
6.270 |
-0.848 |
SiH4 |
Silane |
3.939 |
4.777 |
-0.838 |
CH2F2 |
Methane, difluoro- |
1.930 |
2.761 |
-0.830 |
HCOOH |
Formic acid |
2.519 |
3.319 |
-0.801 |
C3H7OH |
1-Propanol |
5.892 |
6.670 |
-0.777 |
HCOOH |
Formic acid |
2.557 |
3.319 |
-0.762 |
CH2CCH2 |
allene |
4.945 |
5.690 |
-0.745 |
H2CO |
Formaldehyde |
2.035 |
2.770 |
-0.734 |
CH3OH |
Methyl alcohol |
2.485 |
3.210 |
-0.725 |
BF3 |
Borane, trifluoro- |
1.697 |
2.420 |
-0.723 |
HCN |
Hydrogen cyanide |
1.884 |
2.593 |
-0.709 |
NH3 |
Ammonia |
1.402 |
2.103 |
-0.701 |
PH3 |
Phosphine |
3.536 |
4.237 |
-0.701 |
CH3NH2 |
methyl amine |
3.067 |
3.754 |
-0.686 |
O2 |
Oxygen diatomic |
0.888 |
1.562 |
-0.674 |
CH3CN |
Acetonitrile |
3.621 |
4.280 |
-0.658 |
CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.654 |
H2O |
Water |
0.864 |
1.501 |
-0.637 |
O2 |
Oxygen diatomic |
0.970 |
1.562 |
-0.592 |
NO |
Nitric oxide |
1.107 |
1.698 |
-0.591 |
CH3F |
Methyl fluoride |
1.965 |
2.540 |
-0.575 |
C2H6 |
Ethane |
3.665 |
4.226 |
-0.562 |
F2 |
Fluorine diatomic |
0.648 |
1.160 |
-0.513 |
C2H6 |
Ethane |
3.735 |
4.226 |
-0.491 |
CH3CHO |
Acetaldehyde |
3.795 |
4.278 |
-0.483 |
C3H8 |
Propane |
5.452 |
5.921 |
-0.469 |
B2H6 |
Diborane |
4.655 |
5.115 |
-0.460 |
CO |
Carbon monoxide |
1.506 |
1.953 |
-0.448 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
CH4 |
Methane |
2.027 |
2.448 |
-0.421 |
HF |
Hydrogen fluoride |
0.404 |
0.800 |
-0.396 |
H2 |
Hydrogen diatomic |
0.448 |
0.787 |
-0.339 |
GeH4 |
Germane |
4.567 |
4.770 |
-0.203 |
H2+ |
Hydrogen cation |
0.332 |
0.469 |
-0.138 |
N2 |
Nitrogen diatomic |
1.960 |
1.710 |
0.250 |
C10H8 |
Azulene |
17.054 |
15.520 |
1.534 |
CaO |
Calcium monoxide |
6.265 |
2.841 |
3.424 |
K |
Potassium atom |
51.871 |
43.400 |
8.471 |