species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.229 |
|
|
CaO |
Calcium monoxide |
-13.527 |
2.841 |
-16.368 |
N2 |
Nitrogen diatomic |
-3.467 |
1.710 |
-5.177 |
NO2 |
Nitrogen dioxide |
-2.081 |
2.910 |
-4.991 |
C16H10 |
Pyrene |
25.255 |
29.720 |
-4.465 |
SiH3Cl |
chlorosilane |
4.913 |
9.113 |
-4.200 |
ClF3 |
Chlorine trifluoride |
3.364 |
7.483 |
-4.120 |
ClF3 |
Chlorine trifluoride |
3.835 |
7.483 |
-3.648 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.485 |
15.610 |
-3.124 |
C10H22 |
Decane |
16.198 |
19.100 |
-2.902 |
C9H20 |
Nonane |
14.569 |
17.370 |
-2.801 |
C6H15N |
triethylamine |
10.811 |
13.380 |
-2.569 |
C10H8 |
naphthalene |
14.878 |
17.400 |
-2.521 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.525 |
17.886 |
-2.360 |
PCl3 |
Phosphorus trichloride |
8.439 |
10.634 |
-2.195 |
C6H5CHO |
benzaldehyde |
10.620 |
12.800 |
-2.181 |
PBr3 |
Phosphorus tribromide |
12.218 |
14.380 |
-2.162 |
C6H12 |
hex-1-ene |
9.508 |
11.650 |
-2.143 |
AsCl3 |
Arsenous trichloride |
9.316 |
11.370 |
-2.054 |
CCl3CHO |
trichloroacetaldehyde |
8.452 |
10.500 |
-2.048 |
BCl3 |
Borane, trichloro- |
6.655 |
8.700 |
-2.045 |
GeCl4 |
Germanium Tetrachloride |
10.477 |
12.490 |
-2.014 |
CH3CHBrCH3 |
i-propyl bromide |
7.634 |
9.600 |
-1.966 |
Cl2CS |
Thiophosgene |
7.616 |
9.573 |
-1.957 |
HCCCl |
Chloroacetylene |
4.129 |
6.070 |
-1.941 |
CHBr3 |
bromoform |
9.947 |
11.840 |
-1.893 |
As4 |
Arsenic tetramer |
15.429 |
17.293 |
-1.864 |
Si2H6 |
disilane |
7.575 |
9.410 |
-1.835 |
C3H7OC3H7 |
di-n-propyl ether |
10.399 |
12.219 |
-1.821 |
C2H6O2S |
Dimethyl sulfone |
6.585 |
8.401 |
-1.815 |
C2H3Br |
vinyl bromide |
5.813 |
7.590 |
-1.777 |
C5H10O |
3-Pentanone |
8.174 |
9.930 |
-1.756 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.017 |
7.769 |
-1.752 |
C2H3Cl |
Ethene, chloro- |
4.675 |
6.410 |
-1.736 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.306 |
8.030 |
-1.724 |
CH2Cl2 |
Methylene chloride |
4.940 |
6.659 |
-1.720 |
CH3CH2CH2CN |
Butanenitrile |
6.687 |
8.400 |
-1.713 |
CCl4 |
Carbon tetrachloride |
8.296 |
10.002 |
-1.706 |
CHCCH2CH3 |
1-Butyne |
5.706 |
7.410 |
-1.704 |
CS2 |
Carbon disulfide |
7.046 |
8.749 |
-1.703 |
CH3SCH3 |
Dimethyl sulfide |
5.856 |
7.550 |
-1.694 |
C4H5N |
Pyrrole |
6.252 |
7.940 |
-1.688 |
NH2CH2CH2CH3 |
1-Propanamine |
6.012 |
7.700 |
-1.687 |
C5H10 |
Cyclopentane |
7.487 |
9.170 |
-1.683 |
C4H10O |
Methyl propyl ether |
7.180 |
8.860 |
-1.680 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.733 |
8.401 |
-1.668 |
CH3CH2Cl |
Ethyl chloride |
4.946 |
6.590 |
-1.643 |
C6H6 |
Benzene |
8.326 |
9.959 |
-1.633 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.544 |
8.161 |
-1.616 |
C5H8O |
Cyclopentanone |
7.640 |
9.250 |
-1.609 |
C2H4S |
Thiirane |
5.317 |
6.910 |
-1.593 |
CH3CH2SH |
ethanethiol |
5.788 |
7.380 |
-1.592 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.292 |
7.880 |
-1.589 |
CH3CH2SH |
ethanethiol |
5.806 |
7.380 |
-1.574 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.434 |
8.000 |
-1.567 |
C4H4O |
Furan |
5.667 |
7.230 |
-1.563 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.414 |
7.969 |
-1.555 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.184 |
13.729 |
-1.545 |
CH2CHCH2CH3 |
1-Butene |
6.291 |
7.830 |
-1.539 |
CSe2 |
Carbon diselenide |
9.731 |
11.269 |
-1.538 |
CHCl3 |
Chloroform |
6.604 |
8.129 |
-1.525 |
CH3CH(CH3)CH3 |
Isobutane |
6.508 |
8.009 |
-1.501 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.334 |
7.830 |
-1.496 |
CH3CH2CH2CH3 |
Butane |
6.547 |
8.020 |
-1.473 |
C4H10O |
1-Butanol |
7.099 |
8.570 |
-1.471 |
CHFCl2 |
fluorodichloromethane |
5.140 |
6.611 |
-1.471 |
CH2Br2 |
dibromomethane |
7.210 |
8.680 |
-1.470 |
CH2CHCHO |
Acrolein |
4.917 |
6.379 |
-1.463 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.041 |
6.499 |
-1.458 |
CH3CCH |
propyne |
4.096 |
5.550 |
-1.454 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.058 |
6.499 |
-1.441 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.636 |
8.049 |
-1.413 |
C3H4N2 |
1H-Imidazole |
5.677 |
7.090 |
-1.412 |
CH3CH2NH2 |
Ethylamine |
4.468 |
5.870 |
-1.401 |
C4H2 |
Diacetylene |
5.417 |
6.811 |
-1.393 |
CCl2O |
Phosgene |
5.397 |
6.790 |
-1.393 |
CH2ClCH2OH |
2-Chloroethanol |
5.493 |
6.880 |
-1.387 |
CH3CH2CH2Br |
n-propyl bromide |
7.704 |
9.070 |
-1.366 |
CH3CH2COOH |
Propanoic Acid |
5.619 |
6.960 |
-1.341 |
CH2CHCHO |
Acrolein |
5.040 |
6.379 |
-1.339 |
O3 |
Ozone |
1.744 |
3.079 |
-1.335 |
C4H8O2 |
Ethyl acetate |
7.304 |
8.620 |
-1.316 |
CH2CHCH3 |
Propene |
4.686 |
5.990 |
-1.303 |
P |
Phosphorus atom |
2.379 |
3.630 |
-1.251 |
C3H7ONO |
Propyl nitrite |
7.257 |
8.500 |
-1.243 |
CH3CH2CHO |
Propanal |
5.113 |
6.350 |
-1.237 |
Cl2 |
Chlorine diatomic |
3.378 |
4.610 |
-1.232 |
BBr3 |
Boron tribromide |
10.146 |
11.351 |
-1.205 |
SiH4 |
Silane |
3.575 |
4.777 |
-1.203 |
C2H5Br |
Ethyl bromide |
6.079 |
7.280 |
-1.201 |
C3H6 |
Cyclopropane |
4.450 |
5.640 |
-1.190 |
BrCN |
Cyanogen bromide |
4.641 |
5.824 |
-1.183 |
CH3COCH3 |
Acetone |
5.115 |
6.270 |
-1.155 |
C2H5CN |
ethyl cyanide |
5.089 |
6.240 |
-1.151 |
PF3 |
Phosphorus trifluoride |
3.266 |
4.414 |
-1.148 |
C3H7OH |
1-Propanol |
5.522 |
6.670 |
-1.148 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.523 |
6.670 |
-1.147 |
C2H4 |
Ethylene |
3.041 |
4.188 |
-1.147 |
C2H2 |
Acetylene |
2.346 |
3.487 |
-1.140 |
C3H7OH |
1-Propanol |
5.530 |
6.670 |
-1.140 |
CH3OCH3 |
Dimethyl ether |
4.022 |
5.160 |
-1.137 |
HCOOC2H5 |
Ethyl formate |
5.752 |
6.880 |
-1.129 |
CH3Br |
methyl bromide |
4.492 |
5.610 |
-1.118 |
CH3CH2OH |
Ethanol |
3.997 |
5.112 |
-1.115 |
CF2Cl2 |
difluorodichloromethane |
5.267 |
6.370 |
-1.104 |
CH2CCH2 |
allene |
4.594 |
5.690 |
-1.096 |
CH2CO |
Ketene |
3.310 |
4.400 |
-1.090 |
H2S |
Hydrogen sulfide |
2.542 |
3.631 |
-1.088 |
H2Se |
Hydrogen selenide |
3.697 |
4.770 |
-1.073 |
CH3Cl |
Methyl chloride |
3.348 |
4.416 |
-1.068 |
N2H4 |
Hydrazine |
2.397 |
3.460 |
-1.063 |
CH3COOH |
Acetic acid |
4.107 |
5.149 |
-1.042 |
C3H6O3 |
1,3,5-Trioxane |
5.978 |
7.020 |
-1.041 |
CH3CONH2 |
Acetamide |
4.629 |
5.670 |
-1.040 |
AsH3 |
Arsine |
4.436 |
5.468 |
-1.032 |
C2N2 |
Cyanogen |
3.983 |
5.015 |
-1.031 |
SeF6 |
Selenium hexafluoride |
4.290 |
5.320 |
-1.030 |
N(CH3)3 |
Trimethylamine |
6.078 |
7.076 |
-0.997 |
CH3SH |
Methanethiol |
4.198 |
5.186 |
-0.988 |
CH2FCl |
fluorochloromethane |
3.531 |
4.509 |
-0.979 |
CH3NHCH3 |
Dimethylamine |
4.499 |
5.447 |
-0.948 |
C2H4O |
Ethylene oxide |
3.485 |
4.431 |
-0.946 |
C3H8 |
Propane |
4.983 |
5.921 |
-0.939 |
B2H6 |
Diborane |
4.182 |
5.115 |
-0.934 |
CHONH2 |
formamide |
3.160 |
4.080 |
-0.920 |
CHONH2 |
formamide |
3.160 |
4.080 |
-0.920 |
GeF4 |
Germanium tetrafluoride |
3.131 |
4.050 |
-0.919 |
CH3OCHO |
methyl formate |
4.138 |
5.050 |
-0.913 |
CF3Cl |
Methane, chlorotrifluoro- |
3.757 |
4.650 |
-0.893 |
PH3 |
Phosphine |
3.355 |
4.237 |
-0.882 |
CH3NO2 |
Methane, nitro- |
3.929 |
4.800 |
-0.871 |
OCS |
Carbonyl sulfide |
4.220 |
5.090 |
-0.870 |
CH3NH2 |
methyl amine |
2.910 |
3.754 |
-0.843 |
HCl |
Hydrogen chloride |
1.688 |
2.515 |
-0.827 |
C2H6 |
Ethane |
3.444 |
4.226 |
-0.782 |
CH3OH |
Methyl alcohol |
2.442 |
3.210 |
-0.768 |
CH3CN |
Acetonitrile |
3.526 |
4.280 |
-0.753 |
NH3 |
Ammonia |
1.359 |
2.103 |
-0.744 |
SO2 |
Sulfur dioxide |
3.146 |
3.882 |
-0.736 |
HBr |
hydrogen bromide |
2.886 |
3.616 |
-0.730 |
H2CO |
Formaldehyde |
2.053 |
2.770 |
-0.717 |
CF3CHF2 |
pentafluoroethane |
3.913 |
4.623 |
-0.710 |
HCOOH |
Formic acid |
2.611 |
3.319 |
-0.708 |
HCN |
Hydrogen cyanide |
1.895 |
2.593 |
-0.698 |
SO3 |
Sulfur trioxide |
3.622 |
4.297 |
-0.675 |
HCOOH |
Formic acid |
2.653 |
3.319 |
-0.666 |
CH3CHO |
Acetaldehyde |
3.617 |
4.278 |
-0.661 |
SF6 |
Sulfur Hexafluoride |
3.836 |
4.490 |
-0.654 |
CH2F2 |
Methane, difluoro- |
2.142 |
2.761 |
-0.619 |
F2SO |
Thionyl Fluoride |
3.309 |
3.927 |
-0.618 |
NF3 |
Nitrogen trifluoride |
2.196 |
2.810 |
-0.614 |
C2H5F |
fluoroethane |
3.555 |
4.164 |
-0.609 |
H2O |
Water |
0.914 |
1.501 |
-0.587 |
N2O |
Nitrous oxide |
2.426 |
2.998 |
-0.572 |
NO |
Nitric oxide |
1.135 |
1.698 |
-0.563 |
CHF3 |
Methane, trifluoro- |
2.246 |
2.801 |
-0.555 |
CH4 |
Methane |
1.905 |
2.448 |
-0.543 |
O2 |
Oxygen diatomic |
1.021 |
1.562 |
-0.541 |
O2 |
Oxygen diatomic |
1.035 |
1.562 |
-0.527 |
CH3F |
Methyl fluoride |
2.032 |
2.540 |
-0.508 |
CO |
Carbon monoxide |
1.449 |
1.953 |
-0.504 |
C3F6 |
hexafluoropropene |
5.407 |
5.838 |
-0.431 |
H2 |
Hydrogen diatomic |
0.361 |
0.787 |
-0.426 |
CO |
Carbon monoxide |
1.566 |
1.953 |
-0.387 |
FCN |
Cyanogen fluoride |
2.168 |
2.550 |
-0.382 |
PF5 |
Phosphorus pentafluoride |
3.285 |
3.650 |
-0.365 |
CO2 |
Carbon dioxide |
2.159 |
2.507 |
-0.348 |
N2 |
Nitrogen diatomic |
1.389 |
1.710 |
-0.321 |
GeH4 |
Germane |
4.475 |
4.770 |
-0.295 |
HF |
Hydrogen fluoride |
0.558 |
0.800 |
-0.242 |
F2 |
Fluorine diatomic |
0.929 |
1.160 |
-0.232 |
H2+ |
Hydrogen cation |
0.324 |
0.469 |
-0.145 |
C10H8 |
Azulene |
16.493 |
15.520 |
0.973 |