species |
name |
calculated |
experimental |
difference |
SiH3Cl |
chlorosilane |
6.174 |
9.113 |
-2.939 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.805 |
12.499 |
-2.694 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.892 |
11.301 |
-1.409 |
BeH2 |
beryllium dihydride |
2.995 |
4.340 |
-1.345 |
C5H12O |
1-Pentanol |
10.343 |
11.581 |
-1.237 |
CS2 |
Carbon disulfide |
8.069 |
8.749 |
-0.680 |
PF3 |
Phosphorus trifluoride |
3.813 |
4.414 |
-0.602 |
C5H12 |
Propane, 2,2-dimethyl- |
9.654 |
10.240 |
-0.585 |
C2H6O2S |
Dimethyl sulfone |
7.882 |
8.401 |
-0.518 |
CH2CHCHCH2 |
1,3-Butadiene |
8.386 |
8.881 |
-0.495 |
C6H12 |
Cyclohexane |
10.522 |
11.000 |
-0.478 |
BCl3 |
Borane, trichloro- |
8.262 |
8.700 |
-0.438 |
CH3CH2Cl |
Ethyl chloride |
6.162 |
6.590 |
-0.428 |
C2H4S |
Thiirane |
6.495 |
6.910 |
-0.415 |
O3 |
Ozone |
2.667 |
3.079 |
-0.412 |
C5H10 |
Cyclopentane |
8.767 |
9.170 |
-0.403 |
BrCN |
Cyanogen bromide |
5.445 |
5.824 |
-0.378 |
C2H3Cl |
Ethene, chloro- |
6.046 |
6.410 |
-0.364 |
N2O4 |
Dinitrogen tetroxide |
6.152 |
6.495 |
-0.343 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.432 |
7.769 |
-0.337 |
C3H8O2 |
Methane, dimethoxy- |
7.370 |
7.700 |
-0.330 |
CH2Cl2 |
Methylene chloride |
6.341 |
6.659 |
-0.319 |
CH3SCH3 |
Dimethyl sulfide |
7.234 |
7.550 |
-0.316 |
C3H6 |
Cyclopropane |
5.324 |
5.640 |
-0.316 |
Si2H6 |
disilane |
9.109 |
9.410 |
-0.301 |
NH2CH2CH2CH3 |
1-Propanamine |
7.407 |
7.700 |
-0.293 |
CH3Br |
methyl bromide |
5.329 |
5.610 |
-0.281 |
C2H4O |
Ethylene oxide |
4.155 |
4.431 |
-0.276 |
PCl3 |
Phosphorus trichloride |
10.366 |
10.634 |
-0.268 |
C4H10O |
Methyl propyl ether |
8.598 |
8.860 |
-0.262 |
CH3CH2NH2 |
Ethylamine |
5.620 |
5.870 |
-0.249 |
C5H10 |
2-Pentene, (E)- |
9.593 |
9.839 |
-0.247 |
CH3OCH3 |
Dimethyl ether |
4.917 |
5.160 |
-0.243 |
CH3CH2OH |
Ethanol |
4.872 |
5.112 |
-0.241 |
HBr |
hydrogen bromide |
3.376 |
3.616 |
-0.240 |
H2O |
Water |
1.269 |
1.501 |
-0.232 |
H2CO |
Formaldehyde |
2.542 |
2.770 |
-0.227 |
CH3COCH2CH3 |
2-Butanone |
7.964 |
8.190 |
-0.226 |
C5H12 |
Pentane |
9.655 |
9.879 |
-0.225 |
NO2 |
Nitrogen dioxide |
2.686 |
2.910 |
-0.224 |
C5H10O |
3-Pentanone |
9.707 |
9.930 |
-0.223 |
SiH4 |
Silane |
4.560 |
4.777 |
-0.218 |
C5H11Cl |
Pentane, 1-chloro- |
11.785 |
12.000 |
-0.215 |
H2S |
Hydrogen sulfide |
3.418 |
3.631 |
-0.213 |
CH3CH2CH2CH3 |
Butane |
7.815 |
8.020 |
-0.205 |
CH2CO |
Ketene |
4.195 |
4.400 |
-0.205 |
AsH3 |
Arsine |
5.268 |
5.468 |
-0.200 |
CH2F2 |
Methane, difluoro- |
2.561 |
2.761 |
-0.200 |
C2H6O2 |
1,2-Ethanediol |
5.510 |
5.710 |
-0.200 |
SO2 |
Sulfur dioxide |
3.686 |
3.882 |
-0.196 |
N2H4 |
Hydrazine |
3.265 |
3.460 |
-0.196 |
CH3CCH |
propyne |
5.356 |
5.550 |
-0.194 |
CH3CH2SH |
ethanethiol |
7.189 |
7.380 |
-0.191 |
N2O |
Nitrous oxide |
2.807 |
2.998 |
-0.191 |
CH2CHCHO |
Acrolein |
6.189 |
6.379 |
-0.190 |
C5H12O |
Propane, 1-ethoxy- |
10.490 |
10.680 |
-0.190 |
HD |
Deuterium hydride |
0.603 |
0.791 |
-0.188 |
H2 |
Hydrogen diatomic |
0.603 |
0.787 |
-0.184 |
CHOCH2CH2CH3 |
Butanal |
7.996 |
8.180 |
-0.184 |
H2Se |
Hydrogen selenide |
4.587 |
4.770 |
-0.183 |
D2 |
Deuterium diatomic |
0.603 |
0.783 |
-0.180 |
CH3CH(CH3)CH3 |
Isobutane |
7.830 |
8.009 |
-0.179 |
CH3CH2CHO |
Propanal |
6.175 |
6.350 |
-0.175 |
SO3 |
Sulfur trioxide |
4.125 |
4.297 |
-0.173 |
Cl2 |
Chlorine diatomic |
4.438 |
4.610 |
-0.172 |
CH3OH |
Methyl alcohol |
3.045 |
3.210 |
-0.164 |
C2H4 |
Ethylene |
4.025 |
4.188 |
-0.163 |
NH3 |
Ammonia |
1.949 |
2.103 |
-0.153 |
B2H6 |
Diborane |
4.962 |
5.115 |
-0.153 |
OCS |
Carbonyl sulfide |
4.941 |
5.090 |
-0.149 |
CH3Cl |
Methyl chloride |
4.272 |
4.416 |
-0.144 |
CH3CH2SH |
ethanethiol |
7.242 |
7.380 |
-0.138 |
CH3COOH |
Acetic acid |
5.016 |
5.149 |
-0.133 |
CH2Br2 |
dibromomethane |
8.556 |
8.680 |
-0.124 |
C6H14 |
Hexane |
11.515 |
11.630 |
-0.115 |
C2N2 |
Cyanogen |
4.904 |
5.015 |
-0.111 |
C2H2 |
Acetylene |
3.376 |
3.487 |
-0.111 |
HCN |
Hydrogen cyanide |
2.482 |
2.593 |
-0.111 |
C5H5N |
Pyridine |
9.383 |
9.493 |
-0.110 |
CCl2O |
Phosgene |
6.682 |
6.790 |
-0.108 |
HCl |
Hydrogen chloride |
2.411 |
2.515 |
-0.103 |
NF3 |
Nitrogen trifluoride |
2.709 |
2.810 |
-0.101 |
CH3F |
Methyl fluoride |
2.440 |
2.540 |
-0.100 |
C5H11N |
Piperidine |
10.223 |
10.320 |
-0.096 |
C2H5CN |
ethyl cyanide |
6.146 |
6.240 |
-0.094 |
HF |
Hydrogen fluoride |
0.706 |
0.800 |
-0.094 |
CH3NO2 |
Methane, nitro- |
4.708 |
4.800 |
-0.092 |
CHF3 |
Methane, trifluoro- |
2.710 |
2.801 |
-0.090 |
O2 |
Oxygen diatomic |
1.479 |
1.562 |
-0.083 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.799 |
7.880 |
-0.081 |
C4H10O |
2-Butanol, (.+/-.)- |
8.491 |
8.570 |
-0.078 |
BF3 |
Borane, trifluoro- |
2.345 |
2.420 |
-0.075 |
C4H10O |
Ethoxy ethane |
8.658 |
8.730 |
-0.072 |
CH3CCCH3 |
2-Butyne |
7.413 |
7.480 |
-0.068 |
C3H4N2 |
1H-Pyrazole |
7.170 |
7.230 |
-0.060 |
C2H6 |
Ethane |
4.167 |
4.226 |
-0.059 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.913 |
7.969 |
-0.056 |
NO |
Nitric oxide |
1.644 |
1.698 |
-0.054 |
CH2CHCH3 |
Propene |
5.940 |
5.990 |
-0.050 |
HCOOH |
Formic acid |
3.270 |
3.319 |
-0.049 |
CH3OCHO |
methyl formate |
5.006 |
5.050 |
-0.045 |
CHONH2 |
formamide |
4.037 |
4.080 |
-0.042 |
CH3COCH3 |
Acetone |
6.230 |
6.270 |
-0.040 |
CH3NH2 |
methyl amine |
3.716 |
3.754 |
-0.037 |
CH4 |
Methane |
2.415 |
2.448 |
-0.033 |
GeF4 |
Germanium tetrafluoride |
4.020 |
4.050 |
-0.030 |
P |
Phosphorus atom |
3.600 |
3.630 |
-0.030 |
F2 |
Fluorine diatomic |
1.134 |
1.160 |
-0.026 |
CO2 |
Carbon dioxide |
2.483 |
2.507 |
-0.024 |
CO |
Carbon monoxide |
1.931 |
1.953 |
-0.022 |
C3H7OH |
1-Propanol |
6.648 |
6.670 |
-0.022 |
C6H5CHO |
benzaldehyde |
12.779 |
12.800 |
-0.021 |
HCOOC2H5 |
Ethyl formate |
6.859 |
6.880 |
-0.021 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.859 |
9.879 |
-0.020 |
SiF4 |
Silicon tetrafluoride |
3.299 |
3.319 |
-0.020 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.011 |
8.030 |
-0.019 |
C4H8O2 |
1,4-Dioxane |
8.413 |
8.430 |
-0.017 |
CF4 |
Carbon tetrafluoride |
2.808 |
2.824 |
-0.017 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.864 |
7.880 |
-0.016 |
SF6 |
Sulfur Hexafluoride |
4.477 |
4.490 |
-0.013 |
CH2CHCHO |
Acrolein |
6.367 |
6.379 |
-0.012 |
CH3COOCH3 |
methyl acetate |
6.802 |
6.811 |
-0.009 |
CF3Cl |
Methane, chlorotrifluoro- |
4.644 |
4.650 |
-0.006 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.396 |
4.400 |
-0.004 |
CH2CHCH2CH3 |
1-Butene |
7.828 |
7.830 |
-0.002 |
CHOCHCHCH3 |
2-Butenal |
8.499 |
8.500 |
-0.001 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.273 |
10.260 |
0.013 |
HCOOH |
Formic acid |
3.339 |
3.319 |
0.020 |
C2H5Br |
Ethyl bromide |
7.300 |
7.280 |
0.020 |
N2 |
Nitrogen diatomic |
1.731 |
1.710 |
0.021 |
P4 |
Phosphorus tetramer |
13.614 |
13.589 |
0.025 |
CF3Br |
Bromotrifluoromethane |
5.679 |
5.650 |
0.029 |
C4H8O2 |
Ethyl acetate |
8.666 |
8.620 |
0.046 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.724 |
6.670 |
0.054 |
CH3CN |
Acetonitrile |
4.334 |
4.280 |
0.055 |
C3H8 |
Propane |
5.985 |
5.921 |
0.063 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.225 |
8.161 |
0.064 |
C4H5N |
Pyrrole |
8.005 |
7.940 |
0.066 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.070 |
8.000 |
0.070 |
C3H8O3 |
1,2,3-Propanetriol |
7.941 |
7.860 |
0.081 |
Br2 |
Bromine diatomic |
6.516 |
6.431 |
0.085 |
C6H5OH |
phenol |
11.001 |
10.909 |
0.092 |
C6H10 |
1-Hexyne |
11.001 |
10.900 |
0.101 |
PH3 |
Phosphine |
4.341 |
4.237 |
0.105 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.257 |
8.150 |
0.107 |
CH3CONH2 |
Acetamide |
5.777 |
5.670 |
0.107 |
C3H4N2 |
1H-Imidazole |
7.199 |
7.090 |
0.109 |
CH3SH |
Methanethiol |
5.302 |
5.186 |
0.116 |
C2F6 |
hexafluoroethane |
4.795 |
4.668 |
0.127 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.257 |
10.120 |
0.137 |
CH3NHCH3 |
Dimethylamine |
5.602 |
5.447 |
0.155 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.747 |
9.591 |
0.156 |
C3H6O3 |
1,3,5-Trioxane |
7.177 |
7.020 |
0.157 |
PF5 |
Phosphorus pentafluoride |
3.818 |
3.650 |
0.168 |
CH3CHO |
Acetaldehyde |
4.460 |
4.278 |
0.182 |
C4H5N |
(E)-2-Butenenitrile |
8.398 |
8.201 |
0.197 |
SiCl4 |
Silane, tetrachloro- |
11.474 |
11.269 |
0.204 |
CF2Cl2 |
difluorodichloromethane |
6.577 |
6.370 |
0.206 |
C6H6 |
Benzene |
10.169 |
9.959 |
0.210 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.063 |
7.830 |
0.232 |
CFCl3 |
Trichloromonofluoromethane |
8.530 |
8.249 |
0.281 |
CH2CCH2 |
allene |
5.991 |
5.690 |
0.301 |
CHCl3 |
Chloroform |
8.437 |
8.129 |
0.307 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.316 |
8.000 |
0.316 |
C6H5CH3 |
toluene |
12.183 |
11.861 |
0.323 |
C10H8 |
naphthalene |
17.730 |
17.400 |
0.330 |
C6H5NH2 |
aniline |
11.967 |
11.581 |
0.386 |
C6H5CHCH2 |
Styrene |
14.798 |
14.409 |
0.388 |
GeH4 |
Germane |
5.185 |
4.770 |
0.415 |
C4H4S |
Thiophene |
9.434 |
9.010 |
0.424 |
As4 |
Arsenic tetramer |
17.727 |
17.293 |
0.434 |
CCl4 |
Carbon tetrachloride |
10.474 |
10.002 |
0.471 |
CHClCCl2 |
Trichloroethylene |
10.236 |
9.751 |
0.485 |
N(CH3)3 |
Trimethylamine |
7.562 |
7.076 |
0.486 |
C4H2 |
Diacetylene |
7.301 |
6.811 |
0.490 |
C2H5SC2H5 |
Diethyl sulfide |
11.079 |
10.549 |
0.529 |
C3H2N2 |
Malononitrile |
6.326 |
5.790 |
0.537 |
C6H5Cl |
chlorobenzene |
12.413 |
11.861 |
0.552 |
C5H8 |
Spiropentane |
8.632 |
8.049 |
0.582 |
C3F6 |
hexafluoropropene |
6.422 |
5.838 |
0.583 |
C6H5NO2 |
Nitrobenzene |
12.908 |
12.259 |
0.648 |
C5H12 |
Butane, 2-methyl- |
9.602 |
8.770 |
0.833 |
N2 |
Nitrogen diatomic |
2.729 |
1.710 |
1.019 |
CaO |
Calcium monoxide |
6.795 |
2.841 |
3.954 |
MgO |
magnesium oxide |
7.815 |
1.750 |
6.065 |