species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.145 |
|
|
ClF3 |
Chlorine trifluoride |
4.522 |
7.483 |
-2.961 |
SiH3Cl |
chlorosilane |
6.576 |
9.113 |
-2.537 |
ClF3 |
Chlorine trifluoride |
5.099 |
7.483 |
-2.384 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.462 |
10.000 |
-1.538 |
BeH2 |
beryllium dihydride |
3.217 |
4.340 |
-1.123 |
CH2CHCHCH2 |
1,3-Butadiene |
8.185 |
8.881 |
-0.695 |
CS2 |
Carbon disulfide |
8.302 |
8.749 |
-0.446 |
HCCCl |
Chloroacetylene |
5.728 |
6.070 |
-0.341 |
CSe2 |
Carbon diselenide |
10.928 |
11.269 |
-0.341 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
15.293 |
15.610 |
-0.316 |
PF3 |
Phosphorus trifluoride |
4.137 |
4.414 |
-0.278 |
O3 |
Ozone |
2.863 |
3.079 |
-0.216 |
C5H12 |
Propane, 2,2-dimethyl- |
10.075 |
10.240 |
-0.165 |
CH2CHCHCH2 |
1,3-Butadiene |
8.735 |
8.881 |
-0.146 |
TiCl4 |
Titanium tetrachloride |
14.871 |
15.001 |
-0.130 |
BCl3 |
Borane, trichloro- |
8.573 |
8.700 |
-0.127 |
C6H12 |
Cyclohexane |
10.873 |
11.000 |
-0.126 |
BrCN |
Cyanogen bromide |
5.718 |
5.824 |
-0.105 |
C2H3Br |
vinyl bromide |
7.501 |
7.590 |
-0.089 |
C2H3Cl |
Ethene, chloro- |
6.347 |
6.410 |
-0.063 |
NO2 |
Nitrogen dioxide |
2.851 |
2.910 |
-0.060 |
CH3CH2Cl |
Ethyl chloride |
6.530 |
6.590 |
-0.060 |
N2O |
Nitrous oxide |
2.950 |
2.998 |
-0.048 |
C3H6 |
Cyclopropane |
5.595 |
5.640 |
-0.045 |
C2H4S |
Thiirane |
6.869 |
6.910 |
-0.041 |
C6H12 |
Cyclohexane |
10.973 |
11.000 |
-0.027 |
H2+ |
Hydrogen cation |
0.444 |
0.469 |
-0.026 |
C5H10 |
Cyclopentane |
9.165 |
9.170 |
-0.005 |
AsH3 |
Arsine |
5.472 |
5.468 |
0.004 |
CH2CO |
Ketene |
4.412 |
4.400 |
0.012 |
C2H4O |
Ethylene oxide |
4.443 |
4.431 |
0.012 |
HCN |
Hydrogen cyanide |
2.608 |
2.593 |
0.014 |
H2CO |
Formaldehyde |
2.798 |
2.770 |
0.029 |
HD |
Deuterium hydride |
0.834 |
0.791 |
0.043 |
H2 |
Hydrogen diatomic |
0.833 |
0.787 |
0.046 |
D2 |
Deuterium diatomic |
0.834 |
0.783 |
0.050 |
CH2F2 |
Methane, difluoro- |
2.813 |
2.761 |
0.053 |
C2H6O2S |
Dimethyl sulfone |
8.460 |
8.401 |
0.059 |
CO |
Carbon monoxide |
2.014 |
1.953 |
0.061 |
C2H4 |
Ethylene |
4.249 |
4.188 |
0.061 |
H2O |
Water |
1.565 |
1.501 |
0.064 |
CH2Cl2 |
Methylene chloride |
6.723 |
6.659 |
0.064 |
O2 |
Oxygen diatomic |
1.628 |
1.562 |
0.066 |
H2Se |
Hydrogen selenide |
4.841 |
4.770 |
0.071 |
OCS |
Carbonyl sulfide |
5.163 |
5.090 |
0.073 |
B2H6 |
Diborane |
5.188 |
5.115 |
0.073 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.576 |
6.499 |
0.077 |
CH3CHBrCH3 |
i-propyl bromide |
9.681 |
9.600 |
0.081 |
CH3Br |
methyl bromide |
5.701 |
5.610 |
0.091 |
N2 |
Nitrogen diatomic |
1.805 |
1.710 |
0.095 |
C2H2 |
Acetylene |
3.585 |
3.487 |
0.098 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.600 |
6.499 |
0.101 |
HBr |
hydrogen bromide |
3.723 |
3.616 |
0.108 |
CH3CH2CH2CH3 |
Butane |
8.128 |
8.020 |
0.108 |
CH3CH2NH2 |
Ethylamine |
5.978 |
5.870 |
0.108 |
NO |
Nitric oxide |
1.811 |
1.698 |
0.112 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.884 |
7.769 |
0.115 |
SiH4 |
Silane |
4.894 |
4.777 |
0.116 |
CH3CCH |
propyne |
5.666 |
5.550 |
0.116 |
Cl2 |
Chlorine diatomic |
4.727 |
4.610 |
0.117 |
C2N2 |
Cyanogen |
5.131 |
5.015 |
0.117 |
HF |
Hydrogen fluoride |
0.917 |
0.800 |
0.117 |
SO2 |
Sulfur dioxide |
4.001 |
3.882 |
0.119 |
BF3 |
Borane, trifluoro- |
2.543 |
2.420 |
0.123 |
CH3SCH3 |
Dimethyl sulfide |
7.673 |
7.550 |
0.123 |
CH3CH2OH |
Ethanol |
5.240 |
5.112 |
0.128 |
CH3F |
Methyl fluoride |
2.671 |
2.540 |
0.131 |
CO2 |
Carbon dioxide |
2.639 |
2.507 |
0.131 |
CH3OH |
Methyl alcohol |
3.342 |
3.210 |
0.132 |
C5H8O |
Cyclopentanone |
9.392 |
9.250 |
0.142 |
CH4 |
Methane |
2.592 |
2.448 |
0.144 |
F2 |
Fluorine diatomic |
1.305 |
1.160 |
0.145 |
CH2CHCHO |
Acrolein |
6.532 |
6.379 |
0.152 |
CH3CH2NH2 |
Ethylamine |
6.024 |
5.870 |
0.154 |
CH3OCH3 |
Dimethyl ether |
5.316 |
5.160 |
0.156 |
CH3Cl |
Methyl chloride |
4.578 |
4.416 |
0.162 |
CHF3 |
Methane, trifluoro- |
2.963 |
2.801 |
0.163 |
NH2CH2CH2CH3 |
1-Propanamine |
7.864 |
7.700 |
0.164 |
C2H4 |
Ethylene |
4.355 |
4.188 |
0.167 |
NH3 |
Ammonia |
2.283 |
2.103 |
0.180 |
C2H6 |
Ethane |
4.411 |
4.226 |
0.185 |
HCl |
Hydrogen chloride |
2.703 |
2.515 |
0.188 |
C4H8O |
Furan, tetrahydro- |
8.071 |
7.880 |
0.190 |
CH3COOH |
Acetic acid |
5.351 |
5.149 |
0.201 |
C2H5CN |
ethyl cyanide |
6.443 |
6.240 |
0.203 |
H2S |
Hydrogen sulfide |
3.833 |
3.631 |
0.203 |
CH3CH(CH3)CH3 |
Isobutane |
8.213 |
8.009 |
0.203 |
CH3CH2COOH |
Propanoic Acid |
7.164 |
6.960 |
0.204 |
NF3 |
Nitrogen trifluoride |
3.014 |
2.810 |
0.205 |
C2H6 |
Ethane |
4.432 |
4.226 |
0.206 |
CH3CH2CH2CH3 |
Butane |
8.226 |
8.020 |
0.206 |
Si2H6 |
disilane |
9.616 |
9.410 |
0.206 |
CH3COCH2CH3 |
2-Butanone |
8.396 |
8.190 |
0.206 |
N2H4 |
Hydrazine |
3.668 |
3.460 |
0.208 |
CH3CH2CHO |
Propanal |
6.561 |
6.350 |
0.211 |
C5H5N |
Pyridine |
9.706 |
9.493 |
0.212 |
N2O4 |
Dinitrogen tetroxide |
6.707 |
6.495 |
0.212 |
CH3NO2 |
Methane, nitro- |
5.013 |
4.800 |
0.214 |
CH3NO2 |
Methane, nitro- |
5.014 |
4.800 |
0.214 |
CHCCH2CH3 |
1-Butyne |
7.625 |
7.410 |
0.215 |
C4H8O |
Furan, tetrahydro- |
8.102 |
7.880 |
0.222 |
HCOOH |
Formic acid |
3.541 |
3.319 |
0.222 |
C4H4O |
Furan |
7.460 |
7.230 |
0.230 |
CCl2O |
Phosgene |
7.021 |
6.790 |
0.232 |
CF4 |
Carbon tetrafluoride |
3.059 |
2.824 |
0.235 |
P4 |
Phosphorus tetramer |
13.823 |
13.589 |
0.235 |
CH2CHCH3 |
Propene |
6.227 |
5.990 |
0.238 |
C3H4N2 |
1H-Pyrazole |
7.476 |
7.230 |
0.246 |
SO3 |
Sulfur trioxide |
4.543 |
4.297 |
0.246 |
CH2FCl |
fluorochloromethane |
4.759 |
4.509 |
0.250 |
CH3CH2SH |
ethanethiol |
7.640 |
7.380 |
0.260 |
PCl3 |
Phosphorus trichloride |
10.896 |
10.634 |
0.262 |
C5H12 |
Pentane |
10.145 |
9.879 |
0.266 |
C5H10O |
3-Pentanone |
10.204 |
9.930 |
0.274 |
CHFCl2 |
fluorodichloromethane |
6.885 |
6.611 |
0.274 |
CH3CN |
Acetonitrile |
4.558 |
4.280 |
0.279 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.161 |
7.880 |
0.280 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.839 |
4.549 |
0.289 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.691 |
4.400 |
0.291 |
CH3OCHO |
methyl formate |
5.341 |
5.050 |
0.291 |
CH3CH2SH |
ethanethiol |
7.677 |
7.380 |
0.297 |
FCN |
Cyanogen fluoride |
2.851 |
2.550 |
0.301 |
Cl2CS |
Thiophosgene |
9.880 |
9.573 |
0.307 |
CH3NH2 |
methyl amine |
4.063 |
3.754 |
0.310 |
C2H8N2 |
Ethylenediamine |
7.512 |
7.200 |
0.312 |
CF3Cl |
Methane, chlorotrifluoro- |
4.964 |
4.650 |
0.314 |
CH2CHCHO |
Acrolein |
6.694 |
6.379 |
0.315 |
HCOOH |
Formic acid |
3.639 |
3.319 |
0.319 |
SiF4 |
Silicon tetrafluoride |
3.644 |
3.319 |
0.325 |
CH3COCH3 |
Acetone |
6.602 |
6.270 |
0.332 |
CH3COCH3 |
Acetone |
6.602 |
6.270 |
0.332 |
C3H7NO |
dimethylformamide |
8.143 |
7.809 |
0.334 |
GeF4 |
Germanium tetrafluoride |
4.391 |
4.050 |
0.341 |
CHONH2 |
formamide |
4.426 |
4.080 |
0.346 |
F2SO |
Thionyl Fluoride |
4.274 |
3.927 |
0.347 |
CH2CHCH2CH3 |
1-Butene |
8.189 |
7.830 |
0.359 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.390 |
8.030 |
0.360 |
CH3CCCH3 |
2-Butyne |
7.842 |
7.480 |
0.362 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.762 |
8.401 |
0.362 |
C2H5F |
fluoroethane |
4.532 |
4.164 |
0.368 |
CF3CHF2 |
pentafluoroethane |
5.002 |
4.623 |
0.379 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.263 |
7.880 |
0.382 |
CH2ClCH2OH |
2-Chloroethanol |
7.263 |
6.880 |
0.383 |
C5H10O |
2-Pentanone |
10.320 |
9.930 |
0.390 |
CH2Br2 |
dibromomethane |
9.070 |
8.680 |
0.390 |
C4H6O2 |
2,3-Butanedione |
8.594 |
8.201 |
0.394 |
AsCl3 |
Arsenous trichloride |
11.766 |
11.370 |
0.396 |
C3H7OH |
1-Propanol |
7.066 |
6.670 |
0.397 |
HCOOC2H5 |
Ethyl formate |
7.279 |
6.880 |
0.399 |
C3H8 |
Propane |
6.321 |
5.921 |
0.399 |
CH3COOCH3 |
methyl acetate |
7.211 |
6.811 |
0.401 |
C4H10O |
1-Butanol |
8.983 |
8.570 |
0.413 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.298 |
9.879 |
0.418 |
C3H7OH |
1-Propanol |
7.096 |
6.670 |
0.426 |
C3H8O2 |
Methane, dimethoxy- |
8.126 |
7.700 |
0.426 |
CF3Br |
Bromotrifluoromethane |
6.080 |
5.650 |
0.430 |
SeF6 |
Selenium hexafluoride |
5.755 |
5.320 |
0.435 |
C5H12O |
Propane, 1-ethoxy- |
11.117 |
10.680 |
0.438 |
C2H5Br |
Ethyl bromide |
7.719 |
7.280 |
0.439 |
C4H10O |
1-Butanol |
9.009 |
8.570 |
0.440 |
C6H12 |
hex-1-ene |
12.102 |
11.650 |
0.452 |
Br2 |
Bromine diatomic |
6.891 |
6.431 |
0.459 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.130 |
6.670 |
0.460 |
C3H4N2 |
1H-Imidazole |
7.551 |
7.090 |
0.461 |
CHOCHCHCH3 |
2-Butenal |
8.966 |
8.500 |
0.466 |
CHF2Cl |
difluorochloromethane |
4.908 |
4.440 |
0.469 |
C2F6 |
hexafluoroethane |
5.146 |
4.668 |
0.478 |
PH3 |
Phosphine |
4.721 |
4.237 |
0.484 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.646 |
8.161 |
0.485 |
C4H10O |
Ethoxy ethane |
9.217 |
8.730 |
0.488 |
CH2CHCH2CH2CH3 |
1-pentene |
10.138 |
9.650 |
0.488 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.460 |
7.969 |
0.491 |
C6H5CHO |
benzaldehyde |
13.296 |
12.800 |
0.496 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.650 |
8.150 |
0.500 |
SF6 |
Sulfur Hexafluoride |
4.995 |
4.490 |
0.505 |
CH3CHO |
Acetaldehyde |
4.786 |
4.278 |
0.508 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.509 |
8.000 |
0.509 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.774 |
10.260 |
0.514 |
CH3SH |
Methanethiol |
5.707 |
5.186 |
0.521 |
C6H15N |
triethylamine |
13.906 |
13.380 |
0.527 |
CH3CONH2 |
Acetamide |
6.203 |
5.670 |
0.534 |
C6H6 |
Benzene |
10.497 |
9.959 |
0.538 |
C4H8O2 |
Ethyl acetate |
9.161 |
8.620 |
0.541 |
C4H8O2 |
Ethyl acetate |
9.161 |
8.620 |
0.541 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
10.140 |
9.591 |
0.549 |
CH2CCH2 |
allene |
6.248 |
5.690 |
0.558 |
PF5 |
Phosphorus pentafluoride |
4.223 |
3.650 |
0.573 |
PBr3 |
Phosphorus tribromide |
14.956 |
14.380 |
0.577 |
CCl3CHO |
trichloroacetaldehyde |
11.080 |
10.500 |
0.580 |
CF2Cl2 |
difluorodichloromethane |
6.951 |
6.370 |
0.580 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.708 |
10.120 |
0.588 |
CHBr3 |
bromoform |
12.430 |
11.840 |
0.590 |
CH3NHCH3 |
Dimethylamine |
6.041 |
5.447 |
0.594 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.424 |
7.830 |
0.594 |
CH3C6H4CH3 |
paraxylene |
14.858 |
14.260 |
0.598 |
C3H6O3 |
1,3,5-Trioxane |
7.624 |
7.020 |
0.604 |
C3H7ONO |
Propyl nitrite |
9.107 |
8.500 |
0.607 |
CH3CH2CH2Br |
n-propyl bromide |
9.706 |
9.070 |
0.636 |
GeH4 |
Germane |
5.423 |
4.770 |
0.653 |
GeCl4 |
Germanium Tetrachloride |
13.146 |
12.490 |
0.655 |
C3H7OC3H7 |
di-n-propyl ether |
12.880 |
12.219 |
0.661 |
As4 |
Arsenic tetramer |
17.954 |
17.293 |
0.661 |
C6H4O2 |
parabenzoquinone |
11.902 |
11.229 |
0.672 |
C3F8 |
perfluoropropane |
7.207 |
6.525 |
0.683 |
CFCl3 |
Trichloromonofluoromethane |
8.945 |
8.249 |
0.695 |
SiCl4 |
Silane, tetrachloro- |
11.978 |
11.269 |
0.709 |
CHCl3 |
Chloroform |
8.862 |
8.129 |
0.732 |
C4H4S |
Thiophene |
9.762 |
9.010 |
0.752 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
10.885 |
10.121 |
0.764 |
CO |
Carbon monoxide |
2.721 |
1.953 |
0.768 |
C3H7ONO |
Propyl nitrite |
9.272 |
8.500 |
0.772 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.791 |
8.000 |
0.790 |
C3H7OC3H7 |
di-n-propyl ether |
13.031 |
12.219 |
0.812 |
C3H2N2 |
Malononitrile |
6.606 |
5.790 |
0.817 |
BBr3 |
Boron tribromide |
12.179 |
11.351 |
0.828 |
C3H5Cl |
1-Propene, 3-chloro- |
8.267 |
7.400 |
0.866 |
C4H2 |
Diacetylene |
7.690 |
6.811 |
0.879 |
N2 |
Nitrogen diatomic |
2.622 |
1.710 |
0.912 |
CCl4 |
Carbon tetrachloride |
10.921 |
10.002 |
0.919 |
CHClCCl2 |
Trichloroethylene |
10.677 |
9.751 |
0.926 |
C5H8 |
Spiropentane |
8.988 |
8.049 |
0.938 |
C3F6 |
hexafluoropropene |
6.851 |
5.838 |
1.012 |
N(CH3)3 |
Trimethylamine |
8.101 |
7.076 |
1.025 |
CH3COCH3 |
Acetone |
7.376 |
6.270 |
1.106 |
C2H5SC2H5 |
Diethyl sulfide |
11.681 |
10.549 |
1.132 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.102 |
17.886 |
1.216 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.274 |
13.729 |
1.544 |
C6F6 |
hexafluorobenzene |
11.252 |
9.580 |
1.672 |
MgO |
magnesium oxide |
8.563 |
1.750 |
6.812 |