species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.344 |
|
|
K |
Potassium atom |
31.892 |
43.400 |
-11.508 |
C60 |
Buckminsterfullerene |
69.739 |
79.000 |
-9.261 |
C16H10 |
Pyrene |
25.370 |
29.720 |
-4.350 |
ClF3 |
Chlorine trifluoride |
3.272 |
7.483 |
-4.211 |
SiH3Cl |
chlorosilane |
5.038 |
9.113 |
-4.076 |
ClF3 |
Chlorine trifluoride |
3.823 |
7.483 |
-3.660 |
C24H12 |
Coronene |
39.159 |
42.499 |
-3.340 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.890 |
15.610 |
-2.719 |
CH2CHCHCH2 |
1,3-Butadiene |
6.302 |
8.881 |
-2.578 |
C10H8 |
naphthalene |
14.983 |
17.400 |
-2.416 |
C10H22 |
Decane |
16.704 |
19.100 |
-2.395 |
C9H20 |
Nonane |
15.089 |
17.370 |
-2.281 |
C6H15N |
triethylamine |
11.155 |
13.380 |
-2.225 |
PBr3 |
Phosphorus tribromide |
12.164 |
14.380 |
-2.216 |
C6H5CHO |
benzaldehyde |
10.724 |
12.800 |
-2.077 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.823 |
17.886 |
-2.063 |
PCl3 |
Phosphorus trichloride |
8.607 |
10.634 |
-2.026 |
As4 |
Arsenic tetramer |
15.268 |
17.293 |
-2.026 |
BCl3 |
Borane, trichloro- |
6.704 |
8.700 |
-1.996 |
CSe2 |
Carbon diselenide |
9.287 |
11.269 |
-1.983 |
AsCl3 |
Arsenous trichloride |
9.436 |
11.370 |
-1.934 |
BeH2 |
beryllium dihydride |
2.448 |
4.340 |
-1.893 |
CS2 |
Carbon disulfide |
6.861 |
8.749 |
-1.888 |
CHBr3 |
bromoform |
9.988 |
11.840 |
-1.852 |
CCl3CHO |
trichloroacetaldehyde |
8.670 |
10.500 |
-1.830 |
GeCl4 |
Germanium Tetrachloride |
10.671 |
12.490 |
-1.819 |
HCCCl |
Chloroacetylene |
4.251 |
6.070 |
-1.819 |
CH3CHBrCH3 |
i-propyl bromide |
7.809 |
9.600 |
-1.791 |
C6H12 |
hex-1-ene |
9.887 |
11.650 |
-1.763 |
C2H6O2S |
Dimethyl sulfone |
6.643 |
8.401 |
-1.757 |
Cl2CS |
Thiophosgene |
7.834 |
9.573 |
-1.738 |
C2H3Br |
vinyl bromide |
5.959 |
7.590 |
-1.631 |
CH2Cl2 |
Methylene chloride |
5.058 |
6.659 |
-1.602 |
C4H5N |
Pyrrole |
6.344 |
7.940 |
-1.596 |
C3H7OC3H7 |
di-n-propyl ether |
10.630 |
12.219 |
-1.589 |
CH3CH2CH2CN |
Butanenitrile |
6.834 |
8.400 |
-1.566 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.215 |
7.769 |
-1.554 |
Si2H6 |
disilane |
7.857 |
9.410 |
-1.553 |
CH2CHCH2CH2CH3 |
1-pentene |
8.106 |
9.650 |
-1.544 |
C5H10O |
3-Pentanone |
8.394 |
9.930 |
-1.535 |
CCl4 |
Carbon tetrachloride |
8.469 |
10.002 |
-1.533 |
C2H3Cl |
Ethene, chloro- |
4.881 |
6.410 |
-1.529 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.889 |
8.401 |
-1.512 |
CHCCH2CH3 |
1-Butyne |
5.906 |
7.410 |
-1.504 |
NH2CH2CH2CH3 |
1-Propanamine |
6.203 |
7.700 |
-1.497 |
CH3SCH3 |
Dimethyl sulfide |
6.055 |
7.550 |
-1.495 |
C6H6 |
Benzene |
8.467 |
9.959 |
-1.493 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.538 |
8.030 |
-1.492 |
C3H7OC3H7 |
di-n-propyl ether |
10.736 |
12.219 |
-1.483 |
CH3CH2Cl |
Ethyl chloride |
5.114 |
6.590 |
-1.476 |
C5H8O |
Cyclopentanone |
7.781 |
9.250 |
-1.468 |
C2H4S |
Thiirane |
5.458 |
6.910 |
-1.452 |
C4H10O |
Methyl propyl ether |
7.411 |
8.860 |
-1.449 |
C4H4O |
Furan |
5.785 |
7.230 |
-1.445 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.546 |
7.969 |
-1.423 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.778 |
8.161 |
-1.383 |
CHCl3 |
Chloroform |
6.751 |
8.129 |
-1.379 |
CH3CH2SH |
ethanethiol |
6.002 |
7.380 |
-1.377 |
C3H4N2 |
1H-Imidazole |
5.724 |
7.090 |
-1.366 |
CH3CH2SH |
ethanethiol |
6.018 |
7.380 |
-1.361 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.645 |
8.000 |
-1.356 |
BBr3 |
Boron tribromide |
9.998 |
11.351 |
-1.353 |
CH2Br2 |
dibromomethane |
7.336 |
8.680 |
-1.344 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.539 |
7.880 |
-1.342 |
CCl2O |
Phosgene |
5.449 |
6.790 |
-1.341 |
CH2CHCHO |
Acrolein |
5.046 |
6.379 |
-1.333 |
CHFCl2 |
fluorodichloromethane |
5.281 |
6.611 |
-1.329 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.416 |
13.729 |
-1.313 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.187 |
6.499 |
-1.312 |
CH3CCH |
propyne |
4.254 |
5.550 |
-1.296 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.213 |
6.499 |
-1.286 |
CH3CH(CH3)CH3 |
Isobutane |
6.730 |
8.009 |
-1.280 |
CH3CH2COOH |
Propanoic Acid |
5.683 |
6.960 |
-1.278 |
C3H7ONO |
Propyl nitrite |
7.227 |
8.500 |
-1.273 |
CH2CHCH2CH3 |
1-Butene |
6.567 |
7.830 |
-1.263 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.789 |
8.049 |
-1.261 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.573 |
7.830 |
-1.257 |
CH3CH2NH2 |
Ethylamine |
4.619 |
5.870 |
-1.251 |
C4H10O |
1-Butanol |
7.323 |
8.570 |
-1.247 |
CH3CH2CH2CH3 |
Butane |
6.784 |
8.020 |
-1.236 |
CH2ClCH2OH |
2-Chloroethanol |
5.649 |
6.880 |
-1.231 |
C4H2 |
Diacetylene |
5.582 |
6.811 |
-1.228 |
BrCN |
Cyanogen bromide |
4.626 |
5.824 |
-1.197 |
CH2CHCHO |
Acrolein |
5.188 |
6.379 |
-1.191 |
CH3CH2CH2Br |
n-propyl bromide |
7.879 |
9.070 |
-1.191 |
PF3 |
Phosphorus trifluoride |
3.228 |
4.414 |
-1.187 |
C4H8O2 |
Ethyl acetate |
7.434 |
8.620 |
-1.186 |
P |
Phosphorus atom |
2.456 |
3.630 |
-1.174 |
Cl2 |
Chlorine diatomic |
3.461 |
4.610 |
-1.149 |
SeF6 |
Selenium hexafluoride |
4.178 |
5.320 |
-1.142 |
CH2CO |
Ketene |
3.271 |
4.400 |
-1.128 |
CH3CH2CHO |
Propanal |
5.228 |
6.350 |
-1.122 |
SiH4 |
Silane |
3.682 |
4.777 |
-1.096 |
CH2CHCH3 |
Propene |
4.902 |
5.990 |
-1.088 |
HCOOC2H5 |
Ethyl formate |
5.803 |
6.880 |
-1.077 |
C2H2 |
Acetylene |
2.423 |
3.487 |
-1.064 |
C2N2 |
Cyanogen |
3.954 |
5.015 |
-1.061 |
CF2Cl2 |
difluorodichloromethane |
5.318 |
6.370 |
-1.053 |
C3H6 |
Cyclopropane |
4.589 |
5.640 |
-1.051 |
C2H5Br |
Ethyl bromide |
6.244 |
7.280 |
-1.036 |
CH3COOH |
Acetic acid |
4.121 |
5.149 |
-1.028 |
CH3COCH3 |
Acetone |
5.245 |
6.270 |
-1.025 |
H2S |
Hydrogen sulfide |
2.608 |
3.631 |
-1.022 |
C2H5CN |
ethyl cyanide |
5.218 |
6.240 |
-1.022 |
CH3Br |
methyl bromide |
4.589 |
5.610 |
-1.021 |
CH3CONH2 |
Acetamide |
4.650 |
5.670 |
-1.020 |
OCS |
Carbonyl sulfide |
4.073 |
5.090 |
-1.017 |
CH3OCH3 |
Dimethyl ether |
4.151 |
5.160 |
-1.008 |
N2H4 |
Hydrazine |
2.454 |
3.460 |
-1.006 |
C2H4 |
Ethylene |
3.182 |
4.188 |
-1.006 |
H2Se |
Hydrogen selenide |
3.771 |
4.770 |
-0.999 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.680 |
6.670 |
-0.990 |
CH3CH2OH |
Ethanol |
4.126 |
5.112 |
-0.986 |
C3H7OH |
1-Propanol |
5.690 |
6.670 |
-0.980 |
CH3Cl |
Methyl chloride |
3.439 |
4.416 |
-0.977 |
C3H7OH |
1-Propanol |
5.708 |
6.670 |
-0.962 |
O3 |
Ozone |
2.133 |
3.079 |
-0.947 |
CHONH2 |
formamide |
3.135 |
4.080 |
-0.944 |
CHONH2 |
formamide |
3.137 |
4.080 |
-0.942 |
AsH3 |
Arsine |
4.541 |
5.468 |
-0.927 |
C3H6O3 |
1,3,5-Trioxane |
6.096 |
7.020 |
-0.924 |
CH2CCH2 |
allene |
4.787 |
5.690 |
-0.903 |
CH3NO2 |
Methane, nitro- |
3.904 |
4.800 |
-0.895 |
CH3OCHO |
methyl formate |
4.159 |
5.050 |
-0.892 |
SO3 |
Sulfur trioxide |
3.406 |
4.297 |
-0.891 |
CF3Cl |
Methane, chlorotrifluoro- |
3.760 |
4.650 |
-0.890 |
CH2FCl |
fluorochloromethane |
3.624 |
4.509 |
-0.885 |
SO2 |
Sulfur dioxide |
3.003 |
3.882 |
-0.880 |
C2H4O |
Ethylene oxide |
3.563 |
4.431 |
-0.868 |
CH3SH |
Methanethiol |
4.331 |
5.186 |
-0.856 |
CF3Br |
Bromotrifluoromethane |
4.815 |
5.650 |
-0.835 |
B2H6 |
Diborane |
4.308 |
5.115 |
-0.807 |
PH3 |
Phosphine |
3.438 |
4.237 |
-0.799 |
N(CH3)3 |
Trimethylamine |
6.281 |
7.076 |
-0.794 |
HCl |
Hydrogen chloride |
1.721 |
2.515 |
-0.794 |
CH3NHCH3 |
Dimethylamine |
4.663 |
5.447 |
-0.785 |
SF6 |
Sulfur Hexafluoride |
3.739 |
4.490 |
-0.751 |
C3H8 |
Propane |
5.178 |
5.921 |
-0.743 |
CH3NH2 |
methyl amine |
3.011 |
3.754 |
-0.743 |
NO2 |
Nitrogen dioxide |
2.170 |
2.910 |
-0.741 |
HCOOH |
Formic acid |
2.591 |
3.319 |
-0.728 |
CF3CHF2 |
pentafluoroethane |
3.896 |
4.623 |
-0.727 |
F2SO |
Thionyl Fluoride |
3.202 |
3.927 |
-0.724 |
HBr |
hydrogen bromide |
2.899 |
3.616 |
-0.716 |
C2H6 |
Ethane |
3.512 |
4.226 |
-0.714 |
Br2 |
Bromine diatomic |
5.720 |
6.431 |
-0.712 |
GeF4 |
Germanium tetrafluoride |
3.341 |
4.050 |
-0.708 |
CH3OH |
Methyl alcohol |
2.502 |
3.210 |
-0.708 |
NH3 |
Ammonia |
1.398 |
2.103 |
-0.705 |
N2O |
Nitrous oxide |
2.301 |
2.998 |
-0.697 |
HCOOH |
Formic acid |
2.631 |
3.319 |
-0.689 |
HCN |
Hydrogen cyanide |
1.913 |
2.593 |
-0.681 |
CH3CN |
Acetonitrile |
3.599 |
4.280 |
-0.680 |
H2CO |
Formaldehyde |
2.096 |
2.770 |
-0.674 |
NF3 |
Nitrogen trifluoride |
2.152 |
2.810 |
-0.657 |
C2H6 |
Ethane |
3.579 |
4.226 |
-0.647 |
CH2F2 |
Methane, difluoro- |
2.170 |
2.761 |
-0.590 |
CH3CHO |
Acetaldehyde |
3.706 |
4.278 |
-0.572 |
H2O |
Water |
0.929 |
1.501 |
-0.572 |
CHF3 |
Methane, trifluoro- |
2.236 |
2.801 |
-0.565 |
C2H5F |
fluoroethane |
3.666 |
4.164 |
-0.498 |
BF3 |
Borane, trifluoro- |
1.925 |
2.420 |
-0.495 |
CO2 |
Carbon dioxide |
2.036 |
2.507 |
-0.472 |
CH4 |
Methane |
1.986 |
2.448 |
-0.462 |
CH3F |
Methyl fluoride |
2.085 |
2.540 |
-0.455 |
PF5 |
Phosphorus pentafluoride |
3.203 |
3.650 |
-0.447 |
O2 |
Oxygen diatomic |
1.115 |
1.562 |
-0.446 |
NO |
Nitric oxide |
1.259 |
1.698 |
-0.440 |
CO |
Carbon monoxide |
1.518 |
1.953 |
-0.435 |
FCN |
Cyanogen fluoride |
2.128 |
2.550 |
-0.422 |
H2 |
Hydrogen diatomic |
0.386 |
0.787 |
-0.402 |
O2 |
Oxygen diatomic |
1.176 |
1.562 |
-0.386 |
N2 |
Nitrogen diatomic |
1.374 |
1.710 |
-0.336 |
CO |
Carbon monoxide |
1.639 |
1.953 |
-0.315 |
HF |
Hydrogen fluoride |
0.565 |
0.800 |
-0.235 |
F2 |
Fluorine diatomic |
0.951 |
1.160 |
-0.210 |
GeH4 |
Germane |
4.642 |
4.770 |
-0.128 |
H2+ |
Hydrogen cation |
0.364 |
0.469 |
-0.106 |
C10H8 |
Azulene |
16.522 |
15.520 |
1.002 |
N2 |
Nitrogen diatomic |
2.970 |
1.710 |
1.260 |
CaO |
Calcium monoxide |
12.629 |
2.841 |
9.788 |