species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
4.276 |
7.483 |
-3.207 |
SiH3Cl |
chlorosilane |
6.423 |
9.113 |
-2.690 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
10.181 |
12.499 |
-2.318 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.300 |
10.000 |
-1.700 |
BeH2 |
beryllium dihydride |
3.184 |
4.340 |
-1.157 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.260 |
11.301 |
-1.041 |
C5H12O |
1-Pentanol |
10.832 |
11.581 |
-0.748 |
CS2 |
Carbon disulfide |
8.120 |
8.749 |
-0.629 |
TiCl4 |
Titanium tetrachloride |
14.622 |
15.001 |
-0.378 |
PF3 |
Phosphorus trifluoride |
4.039 |
4.414 |
-0.375 |
O3 |
Ozone |
2.736 |
3.079 |
-0.343 |
C2H4S |
Thiirane |
6.633 |
6.910 |
-0.277 |
C2H3Br |
vinyl bromide |
7.329 |
7.590 |
-0.261 |
CH2CHCHCH2 |
1,3-Butadiene |
8.622 |
8.881 |
-0.259 |
CH3CH2Cl |
Ethyl chloride |
6.354 |
6.590 |
-0.235 |
C2H3Cl |
Ethene, chloro- |
6.202 |
6.410 |
-0.208 |
BrCN |
Cyanogen bromide |
5.628 |
5.824 |
-0.196 |
BCl3 |
Borane, trichloro- |
8.514 |
8.700 |
-0.186 |
CH3Br |
methyl bromide |
5.432 |
5.610 |
-0.178 |
HD |
Deuterium hydride |
0.619 |
0.791 |
-0.171 |
H2 |
Hydrogen diatomic |
0.619 |
0.787 |
-0.168 |
H2O |
Water |
1.335 |
1.501 |
-0.166 |
HBr |
hydrogen bromide |
3.451 |
3.616 |
-0.165 |
D2 |
Deuterium diatomic |
0.619 |
0.783 |
-0.164 |
CH2Cl2 |
Methylene chloride |
6.501 |
6.659 |
-0.158 |
C5H12 |
Propane, 2,2-dimethyl- |
10.087 |
10.240 |
-0.152 |
Cl2 |
Chlorine diatomic |
4.471 |
4.610 |
-0.139 |
NO2 |
Nitrogen dioxide |
2.773 |
2.910 |
-0.138 |
C3H6 |
Cyclopropane |
5.506 |
5.640 |
-0.134 |
H2S |
Hydrogen sulfide |
3.497 |
3.631 |
-0.133 |
H2CO |
Formaldehyde |
2.652 |
2.770 |
-0.117 |
C2H4O |
Ethylene oxide |
4.322 |
4.431 |
-0.109 |
N2O |
Nitrous oxide |
2.894 |
2.998 |
-0.104 |
CH3SCH3 |
Dimethyl sulfide |
7.449 |
7.550 |
-0.101 |
C2H6O2S |
Dimethyl sulfone |
8.313 |
8.401 |
-0.088 |
AsH3 |
Arsine |
5.391 |
5.468 |
-0.077 |
H2Se |
Hydrogen selenide |
4.694 |
4.770 |
-0.076 |
CH2CO |
Ketene |
4.324 |
4.400 |
-0.076 |
C2H4 |
Ethylene |
4.112 |
4.188 |
-0.076 |
OCS |
Carbonyl sulfide |
5.030 |
5.090 |
-0.060 |
NH3 |
Ammonia |
2.044 |
2.103 |
-0.059 |
HF |
Hydrogen fluoride |
0.742 |
0.800 |
-0.058 |
HCl |
Hydrogen chloride |
2.461 |
2.515 |
-0.053 |
CH2F2 |
Methane, difluoro- |
2.708 |
2.761 |
-0.053 |
CH3Cl |
Methyl chloride |
4.364 |
4.416 |
-0.052 |
O2 |
Oxygen diatomic |
1.513 |
1.562 |
-0.049 |
C5H10 |
Cyclopentane |
9.123 |
9.170 |
-0.047 |
CH3CH2CH2CN |
Butanenitrile |
8.354 |
8.400 |
-0.046 |
N2H4 |
Hydrazine |
3.424 |
3.460 |
-0.037 |
HCN |
Hydrogen cyanide |
2.558 |
2.593 |
-0.035 |
C2H2 |
Acetylene |
3.455 |
3.487 |
-0.032 |
Br |
Bromine atom |
3.020 |
3.050 |
-0.030 |
SO2 |
Sulfur dioxide |
3.856 |
3.882 |
-0.026 |
CH3OH |
Methyl alcohol |
3.184 |
3.210 |
-0.026 |
C6H12 |
Cyclohexane |
10.980 |
11.000 |
-0.020 |
PCl3 |
Phosphorus trichloride |
10.615 |
10.634 |
-0.019 |
CH3CH2OH |
Ethanol |
5.101 |
5.112 |
-0.012 |
N2O4 |
Dinitrogen tetroxide |
6.487 |
6.495 |
-0.008 |
CH3OCH3 |
Dimethyl ether |
5.159 |
5.160 |
-0.000 |
F2 |
Fluorine diatomic |
1.160 |
1.160 |
0.000 |
CH3CCH |
propyne |
5.552 |
5.550 |
0.002 |
SiH4 |
Silane |
4.785 |
4.777 |
0.008 |
CH3F |
Methyl fluoride |
2.549 |
2.540 |
0.009 |
NO |
Nitric oxide |
1.708 |
1.698 |
0.009 |
CH3CH2SH |
ethanethiol |
7.413 |
7.380 |
0.033 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.804 |
7.769 |
0.035 |
CH3CH2NH2 |
Ethylamine |
5.907 |
5.870 |
0.037 |
P |
Phosphorus atom |
3.671 |
3.630 |
0.041 |
CO |
Carbon monoxide |
2.004 |
1.953 |
0.051 |
CH4 |
Methane |
2.499 |
2.448 |
0.051 |
CH2CHCHO |
Acrolein |
6.434 |
6.379 |
0.055 |
B2H6 |
Diborane |
5.171 |
5.115 |
0.056 |
SO3 |
Sulfur trioxide |
4.360 |
4.297 |
0.063 |
NH2CH2CH2CH3 |
1-Propanamine |
7.766 |
7.700 |
0.066 |
N2 |
Nitrogen diatomic |
1.782 |
1.710 |
0.072 |
C3H8O2 |
Methane, dimethoxy- |
7.775 |
7.700 |
0.075 |
P4 |
Phosphorus tetramer |
13.665 |
13.589 |
0.076 |
CO2 |
Carbon dioxide |
2.585 |
2.507 |
0.078 |
C2H6O2 |
1,2-Ethanediol |
5.788 |
5.710 |
0.078 |
C2N2 |
Cyanogen |
5.101 |
5.015 |
0.086 |
NF3 |
Nitrogen trifluoride |
2.896 |
2.810 |
0.087 |
CHF3 |
Methane, trifluoro- |
2.890 |
2.801 |
0.089 |
C2H6 |
Ethane |
4.317 |
4.226 |
0.091 |
CH2Br2 |
dibromomethane |
8.774 |
8.680 |
0.094 |
BF3 |
Borane, trifluoro- |
2.517 |
2.420 |
0.097 |
CCl2O |
Phosgene |
6.895 |
6.790 |
0.105 |
CH3CH2SH |
ethanethiol |
7.489 |
7.380 |
0.110 |
CH3NO2 |
Methane, nitro- |
4.917 |
4.800 |
0.117 |
CHCCH2CH3 |
1-Butyne |
7.531 |
7.410 |
0.121 |
CH3CH2CH2CH3 |
Butane |
8.142 |
8.020 |
0.123 |
C6H12 |
hex-1-ene |
11.774 |
11.650 |
0.124 |
CH3NH2 |
methyl amine |
3.878 |
3.754 |
0.124 |
C4H8O |
Furan, tetrahydro- |
8.011 |
7.880 |
0.131 |
C5H8O |
Cyclopentanone |
9.382 |
9.250 |
0.132 |
C4H4O |
Furan |
7.367 |
7.230 |
0.138 |
Si2H6 |
disilane |
9.551 |
9.410 |
0.141 |
CH3CH2CHO |
Propanal |
6.491 |
6.350 |
0.141 |
CH3COOH |
Acetic acid |
5.291 |
5.149 |
0.142 |
Br2 |
Bromine diatomic |
6.573 |
6.431 |
0.142 |
CH2CHCH3 |
Propene |
6.134 |
5.990 |
0.144 |
HCOOH |
Formic acid |
3.465 |
3.319 |
0.146 |
C5H10 |
2-Pentene, (E)- |
9.986 |
9.839 |
0.146 |
C5H5N |
Pyridine |
9.648 |
9.493 |
0.155 |
C2H5CN |
ethyl cyanide |
6.397 |
6.240 |
0.157 |
C4H10O |
Methyl propyl ether |
9.018 |
8.860 |
0.158 |
CH3CH(CH3)CH3 |
Isobutane |
8.170 |
8.009 |
0.160 |
C3H4N2 |
1H-Pyrazole |
7.398 |
7.230 |
0.168 |
CF4 |
Carbon tetrafluoride |
2.995 |
2.824 |
0.170 |
CH3COCH2CH3 |
2-Butanone |
8.373 |
8.190 |
0.183 |
CH3COCH2CH3 |
2-Butanone |
8.373 |
8.190 |
0.183 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.219 |
8.030 |
0.188 |
C5H12 |
Pentane |
10.071 |
9.879 |
0.192 |
C2H8N2 |
Ethylenediamine |
7.397 |
7.200 |
0.196 |
CF3Cl |
Methane, chlorotrifluoro- |
4.861 |
4.650 |
0.211 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.092 |
7.880 |
0.212 |
CHONH2 |
formamide |
4.292 |
4.080 |
0.212 |
PH3 |
Phosphine |
4.451 |
4.237 |
0.214 |
CHOCH2CH2CH3 |
Butanal |
8.398 |
8.180 |
0.218 |
CH3OCHO |
methyl formate |
5.270 |
5.050 |
0.220 |
CH2CHCHO |
Acrolein |
6.605 |
6.379 |
0.226 |
CH3CN |
Acetonitrile |
4.507 |
4.280 |
0.227 |
C2H5Br |
Ethyl bromide |
7.512 |
7.280 |
0.232 |
HCOOH |
Formic acid |
3.555 |
3.319 |
0.236 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.647 |
4.400 |
0.247 |
CH3SH |
Methanethiol |
5.435 |
5.186 |
0.248 |
SiF4 |
Silicon tetrafluoride |
3.568 |
3.319 |
0.249 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.300 |
8.049 |
0.251 |
C5H11Cl |
Pentane, 1-chloro- |
12.251 |
12.000 |
0.251 |
C5H10O |
3-Pentanone |
10.185 |
9.930 |
0.255 |
CH3CCCH3 |
2-Butyne |
7.753 |
7.480 |
0.272 |
CF3Br |
Bromotrifluoromethane |
5.930 |
5.650 |
0.280 |
CH2CHCH2CH3 |
1-Butene |
8.115 |
7.830 |
0.285 |
C4H5N |
Pyrrole |
8.227 |
7.940 |
0.288 |
C3H7OH |
1-Propanol |
6.958 |
6.670 |
0.289 |
CH3COCH3 |
Acetone |
6.564 |
6.270 |
0.295 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.175 |
7.880 |
0.295 |
C6H5F |
Fluorobenzene |
10.497 |
10.200 |
0.297 |
C3H7OH |
1-Propanol |
6.968 |
6.670 |
0.299 |
C3H8 |
Propane |
6.226 |
5.921 |
0.304 |
C4H10O |
1-Butanol |
8.891 |
8.570 |
0.322 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.482 |
8.161 |
0.322 |
GeF4 |
Germanium tetrafluoride |
4.374 |
4.050 |
0.324 |
C5H12O |
Propane, 1-ethoxy- |
11.004 |
10.680 |
0.324 |
SF6 |
Sulfur Hexafluoride |
4.817 |
4.490 |
0.327 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.590 |
10.260 |
0.330 |
HCOOC2H5 |
Ethyl formate |
7.214 |
6.880 |
0.334 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.485 |
8.150 |
0.335 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.307 |
7.969 |
0.338 |
C4H10O |
2-Butanol, (.+/-.)- |
8.915 |
8.570 |
0.345 |
CH3COOCH3 |
methyl acetate |
7.158 |
6.811 |
0.347 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.236 |
9.879 |
0.357 |
C4H10O |
Ethoxy ethane |
9.089 |
8.730 |
0.360 |
C3H4N2 |
1H-Imidazole |
7.462 |
7.090 |
0.372 |
C5H10O |
2-Pentanone |
10.304 |
9.930 |
0.374 |
C4H6O2 |
2,3-Butanedione |
8.584 |
8.201 |
0.384 |
C6H14 |
Hexane |
12.023 |
11.630 |
0.393 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.068 |
6.670 |
0.398 |
CHOCHCHCH3 |
2-Butenal |
8.905 |
8.500 |
0.405 |
C5H11N |
Piperidine |
10.740 |
10.320 |
0.421 |
C6H5OCH3 |
Anisole |
13.523 |
13.100 |
0.424 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.426 |
8.000 |
0.426 |
CH3NHCH3 |
Dimethylamine |
5.875 |
5.447 |
0.428 |
CH3CHO |
Acetaldehyde |
4.706 |
4.278 |
0.428 |
CH2CCH2 |
allene |
6.127 |
5.690 |
0.437 |
CH3CONH2 |
Acetamide |
6.110 |
5.670 |
0.441 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.280 |
7.830 |
0.450 |
CF2Cl2 |
difluorodichloromethane |
6.821 |
6.370 |
0.451 |
C6H5CHO |
benzaldehyde |
13.255 |
12.800 |
0.455 |
C6H6 |
Benzene |
10.414 |
9.959 |
0.455 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.575 |
10.120 |
0.456 |
C6H5OH |
phenol |
11.367 |
10.909 |
0.458 |
As4 |
Arsenic tetramer |
17.753 |
17.293 |
0.460 |
C4H8O2 |
1,4-Dioxane |
8.900 |
8.430 |
0.470 |
PF5 |
Phosphorus pentafluoride |
4.123 |
3.650 |
0.473 |
C4H8O2 |
Ethyl acetate |
9.120 |
8.620 |
0.500 |
C3H8O3 |
1,2,3-Propanetriol |
8.396 |
7.860 |
0.536 |
CHCl3 |
Chloroform |
8.677 |
8.129 |
0.548 |
CFCl3 |
Trichloromonofluoromethane |
8.803 |
8.249 |
0.553 |
C3H7ONO |
Propyl nitrite |
9.060 |
8.500 |
0.561 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.565 |
8.000 |
0.564 |
C4H5N |
(E)-2-Butenenitrile |
8.768 |
8.201 |
0.567 |
C3H6O3 |
1,3,5-Trioxane |
7.596 |
7.020 |
0.577 |
SiCl4 |
Silane, tetrachloro- |
11.846 |
11.269 |
0.577 |
C6H10 |
1-Hexyne |
11.480 |
10.900 |
0.580 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
10.172 |
9.591 |
0.582 |
GeH4 |
Germane |
5.384 |
4.770 |
0.614 |
C4H4S |
Thiophene |
9.648 |
9.010 |
0.638 |
C10H16 |
adamantane |
16.596 |
15.930 |
0.666 |
C6H5CH3 |
toluene |
12.558 |
11.861 |
0.697 |
N2 |
Nitrogen diatomic |
2.439 |
1.710 |
0.729 |
C4H2 |
Diacetylene |
7.572 |
6.811 |
0.761 |
CCl4 |
Carbon tetrachloride |
10.771 |
10.002 |
0.769 |
CHClCCl2 |
Trichloroethylene |
10.523 |
9.751 |
0.773 |
C3H2N2 |
Malononitrile |
6.591 |
5.790 |
0.801 |
C6H5NH2 |
aniline |
12.384 |
11.581 |
0.803 |
C10H8 |
naphthalene |
18.243 |
17.400 |
0.843 |
C6H5CHCH2 |
Styrene |
15.285 |
14.409 |
0.875 |
N(CH3)3 |
Trimethylamine |
7.965 |
7.076 |
0.889 |
C6H5Cl |
chlorobenzene |
12.760 |
11.861 |
0.899 |
C5H8 |
Spiropentane |
8.964 |
8.049 |
0.915 |
C2H5SC2H5 |
Diethyl sulfide |
11.490 |
10.549 |
0.940 |
C3F6 |
hexafluoropropene |
6.824 |
5.838 |
0.986 |
C6H5NO2 |
Nitrobenzene |
13.379 |
12.259 |
1.120 |
C5H12 |
Butane, 2-methyl- |
10.027 |
8.770 |
1.257 |
CaO |
Calcium monoxide |
7.496 |
2.841 |
4.655 |
MgO |
magnesium oxide |
8.070 |
1.750 |
6.320 |