species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.215 |
|
|
SiH3Cl |
chlorosilane |
5.069 |
9.113 |
-4.044 |
Li |
Lithium atom |
20.548 |
24.330 |
-3.782 |
ClF3 |
Chlorine trifluoride |
3.909 |
7.483 |
-3.574 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.055 |
12.499 |
-3.445 |
ClF3 |
Chlorine trifluoride |
4.545 |
7.483 |
-2.938 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.175 |
10.000 |
-2.825 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.235 |
10.000 |
-2.765 |
Na |
Sodium atom |
21.650 |
24.110 |
-2.459 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.041 |
11.301 |
-2.260 |
CSe2 |
Carbon diselenide |
9.356 |
11.269 |
-1.914 |
BeH2 |
beryllium dihydride |
2.468 |
4.340 |
-1.872 |
C5H12O |
1-Pentanol |
9.724 |
11.581 |
-1.856 |
TiCl4 |
Titanium tetrachloride |
13.199 |
15.001 |
-1.802 |
BCl3 |
Borane, trichloro- |
6.935 |
8.700 |
-1.765 |
CS2 |
Carbon disulfide |
6.986 |
8.749 |
-1.763 |
C6H5Br |
bromobenzene |
12.948 |
14.700 |
-1.752 |
PCl3 |
Phosphorus trichloride |
8.910 |
10.634 |
-1.724 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.204 |
17.886 |
-1.682 |
PBr3 |
Phosphorus tribromide |
12.805 |
14.380 |
-1.575 |
AsCl3 |
Arsenous trichloride |
9.840 |
11.370 |
-1.530 |
HCCCl |
Chloroacetylene |
4.543 |
6.070 |
-1.526 |
SiCl4 |
Silane, tetrachloro- |
9.781 |
11.269 |
-1.488 |
P |
Phosphorus atom |
2.169 |
3.630 |
-1.461 |
GeCl4 |
Germanium Tetrachloride |
11.074 |
12.490 |
-1.417 |
CH2Cl2 |
Methylene chloride |
5.243 |
6.659 |
-1.416 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.222 |
15.610 |
-1.387 |
Cl2 |
Chlorine diatomic |
3.232 |
4.610 |
-1.378 |
CH2CHCHCH2 |
1,3-Butadiene |
7.544 |
8.881 |
-1.336 |
CHBr3 |
bromoform |
10.517 |
11.840 |
-1.323 |
Si2H6 |
disilane |
8.092 |
9.410 |
-1.318 |
Cl2CS |
Thiophosgene |
8.268 |
9.573 |
-1.305 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.997 |
10.260 |
-1.263 |
H2Se |
Hydrogen selenide |
3.530 |
4.770 |
-1.240 |
AsH3 |
Arsine |
4.235 |
5.468 |
-1.233 |
CH2Br2 |
dibromomethane |
7.495 |
8.680 |
-1.185 |
CH3CH2Cl |
Ethyl chloride |
5.415 |
6.590 |
-1.175 |
C5H11Cl |
Pentane, 1-chloro- |
10.865 |
12.000 |
-1.135 |
C2H3Br |
vinyl bromide |
6.471 |
7.590 |
-1.119 |
Cl |
Chlorine atom |
1.073 |
2.180 |
-1.107 |
SiH4 |
Silane |
3.688 |
4.777 |
-1.089 |
C9H20 |
Nonane |
16.284 |
17.370 |
-1.086 |
CHFCl2 |
fluorodichloromethane |
5.529 |
6.611 |
-1.081 |
C2H3Cl |
Ethene, chloro- |
5.347 |
6.410 |
-1.063 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.969 |
8.030 |
-1.062 |
CH3Br |
methyl bromide |
4.556 |
5.610 |
-1.054 |
CH3CHBrCH3 |
i-propyl bromide |
8.549 |
9.600 |
-1.051 |
HBr |
hydrogen bromide |
2.573 |
3.616 |
-1.043 |
BrCN |
Cyanogen bromide |
4.790 |
5.824 |
-1.034 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.476 |
6.499 |
-1.023 |
Br2 |
Bromine diatomic |
5.413 |
6.431 |
-1.019 |
CH3SCH3 |
Dimethyl sulfide |
6.539 |
7.550 |
-1.011 |
C10H22 |
Decane |
18.090 |
19.100 |
-1.010 |
C2H4S |
Thiirane |
5.902 |
6.910 |
-1.008 |
CCl2O |
Phosgene |
5.784 |
6.790 |
-1.006 |
C5H12 |
Propane, 2,2-dimethyl- |
9.239 |
10.240 |
-1.000 |
H2S |
Hydrogen sulfide |
2.635 |
3.631 |
-0.995 |
CCl3CHO |
trichloroacetaldehyde |
9.517 |
10.500 |
-0.984 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.168 |
8.150 |
-0.982 |
C6H12 |
Cyclohexane |
10.019 |
11.000 |
-0.981 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.520 |
6.499 |
-0.979 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.028 |
8.000 |
-0.973 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.147 |
10.120 |
-0.973 |
CHCl3 |
Chloroform |
7.171 |
8.129 |
-0.958 |
CH3Cl |
Methyl chloride |
3.459 |
4.416 |
-0.957 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.455 |
8.401 |
-0.945 |
CCl4 |
Carbon tetrachloride |
9.068 |
10.002 |
-0.934 |
HCl |
Hydrogen chloride |
1.589 |
2.515 |
-0.926 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.255 |
8.161 |
-0.906 |
CH3CH2SH |
ethanethiol |
6.483 |
7.380 |
-0.896 |
BBr3 |
Boron tribromide |
10.457 |
11.351 |
-0.894 |
CFCl3 |
Trichloromonofluoromethane |
7.359 |
8.249 |
-0.890 |
CHClCCl2 |
Trichloroethylene |
8.870 |
9.751 |
-0.880 |
Ar |
Argon atom |
0.788 |
1.664 |
-0.876 |
C6H12 |
Cyclohexane |
10.139 |
11.000 |
-0.861 |
CH3CH2CH2CN |
Butanenitrile |
7.539 |
8.400 |
-0.861 |
OCS |
Carbonyl sulfide |
4.243 |
5.090 |
-0.847 |
CH2ClCH2OH |
2-Chloroethanol |
6.041 |
6.880 |
-0.839 |
C5H12O |
Propane, 1-ethoxy- |
9.863 |
10.680 |
-0.817 |
C4H10O |
Methyl propyl ether |
8.047 |
8.860 |
-0.813 |
C6H15N |
triethylamine |
12.567 |
13.380 |
-0.812 |
CH2CHCHCH2 |
1,3-Butadiene |
8.076 |
8.881 |
-0.804 |
C3H8O2 |
Methane, dimethoxy- |
6.897 |
7.700 |
-0.802 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.037 |
7.830 |
-0.793 |
CH3CH2SH |
ethanethiol |
6.588 |
7.380 |
-0.792 |
PF3 |
Phosphorus trifluoride |
3.625 |
4.414 |
-0.789 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.220 |
8.000 |
-0.781 |
CH2FCl |
fluorochloromethane |
3.731 |
4.509 |
-0.778 |
C5H12 |
Pentane |
9.107 |
9.879 |
-0.772 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.001 |
7.769 |
-0.768 |
C5H10 |
Cyclopentane |
8.402 |
9.170 |
-0.768 |
PH3 |
Phosphine |
3.473 |
4.237 |
-0.763 |
C8H18 |
Octane |
14.481 |
15.239 |
-0.759 |
NH2CH2CH2CH3 |
1-Propanamine |
6.948 |
7.700 |
-0.751 |
CH3CCH |
propyne |
4.800 |
5.550 |
-0.750 |
C6H14 |
Hexane |
10.892 |
11.630 |
-0.738 |
As4 |
Arsenic tetramer |
16.560 |
17.293 |
-0.733 |
C2H6O2S |
Dimethyl sulfone |
7.669 |
8.401 |
-0.732 |
CH3CH2NH2 |
Ethylamine |
5.138 |
5.870 |
-0.732 |
C5H10O |
3-Pentanone |
9.201 |
9.930 |
-0.729 |
C5H10 |
2-Pentene, (E)- |
9.117 |
9.839 |
-0.723 |
CHCCH2CH3 |
1-Butyne |
6.697 |
7.410 |
-0.713 |
C3H8O2 |
Methane, dimethoxy- |
6.990 |
7.700 |
-0.710 |
CF2Cl2 |
difluorodichloromethane |
5.673 |
6.370 |
-0.697 |
C7H16 |
heptane |
12.682 |
13.371 |
-0.688 |
CH3CH2CH2CH3 |
Butane |
7.335 |
8.020 |
-0.685 |
C2H5Br |
Ethyl bromide |
6.598 |
7.280 |
-0.682 |
CH3CCCH3 |
2-Butyne |
6.813 |
7.480 |
-0.668 |
C6H10O |
cyclohexanone |
10.403 |
11.061 |
-0.657 |
CH3COCH2CH3 |
2-Butanone |
7.538 |
8.190 |
-0.653 |
CH3OCH3 |
Dimethyl ether |
4.507 |
5.160 |
-0.652 |
C2H6O2 |
1,2-Ethanediol |
5.058 |
5.710 |
-0.652 |
CH3CH2OH |
Ethanol |
4.473 |
5.112 |
-0.640 |
C2H8N2 |
Ethylenediamine |
6.563 |
7.200 |
-0.637 |
C3H7OC3H7 |
di-n-propyl ether |
11.585 |
12.219 |
-0.634 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.251 |
9.879 |
-0.628 |
C5H8O |
Cyclopentanone |
8.628 |
9.250 |
-0.621 |
C4H10O |
Ethoxy ethane |
8.111 |
8.730 |
-0.618 |
C4H10O |
1-Butanol |
7.952 |
8.570 |
-0.618 |
C2H2 |
Acetylene |
2.872 |
3.487 |
-0.615 |
CHOCH2CH2CH3 |
Butanal |
7.566 |
8.180 |
-0.614 |
P4 |
Phosphorus tetramer |
12.979 |
13.589 |
-0.610 |
CH3CH(CH3)CH3 |
Isobutane |
7.402 |
8.009 |
-0.608 |
CH3CH2CH2Br |
n-propyl bromide |
8.464 |
9.070 |
-0.606 |
C3H6 |
Cyclopropane |
5.036 |
5.640 |
-0.604 |
C3H7OC3H7 |
di-n-propyl ether |
11.615 |
12.219 |
-0.604 |
CH3SH |
Methanethiol |
4.585 |
5.186 |
-0.601 |
CH2CO |
Ketene |
3.805 |
4.400 |
-0.595 |
B2H6 |
Diborane |
4.525 |
5.115 |
-0.591 |
CH3CH2COOH |
Propanoic Acid |
6.374 |
6.960 |
-0.586 |
C3H7NO |
dimethylformamide |
7.224 |
7.809 |
-0.586 |
C6H12 |
hex-1-ene |
11.066 |
11.650 |
-0.584 |
C6H10 |
1-Hexyne |
10.321 |
10.900 |
-0.579 |
CF3Cl |
Methane, chlorotrifluoro- |
4.074 |
4.650 |
-0.576 |
O3 |
Ozone |
2.508 |
3.079 |
-0.571 |
C2H4O |
Ethylene oxide |
3.862 |
4.431 |
-0.569 |
C5H11N |
Piperidine |
9.756 |
10.320 |
-0.564 |
C4H10O |
2-Butanol, (.+/-.)- |
8.011 |
8.570 |
-0.558 |
N2H4 |
Hydrazine |
2.904 |
3.460 |
-0.556 |
CF3Br |
Bromotrifluoromethane |
5.102 |
5.650 |
-0.548 |
C2N2 |
Cyanogen |
4.475 |
5.015 |
-0.539 |
CH3CH2CHO |
Propanal |
5.819 |
6.350 |
-0.531 |
N2O4 |
Dinitrogen tetroxide |
5.974 |
6.495 |
-0.521 |
CH2CHCHO |
Acrolein |
5.861 |
6.379 |
-0.518 |
CH2CHCH2CH2CH3 |
1-pentene |
9.132 |
9.650 |
-0.518 |
C2H4 |
Ethylene |
3.676 |
4.188 |
-0.511 |
C2H6 |
Ethane |
3.717 |
4.226 |
-0.509 |
C16H10 |
Pyrene |
29.212 |
29.720 |
-0.508 |
C2H5CN |
ethyl cyanide |
5.734 |
6.240 |
-0.506 |
CH3OH |
Methyl alcohol |
2.703 |
3.210 |
-0.506 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.550 |
8.049 |
-0.500 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.383 |
7.880 |
-0.497 |
C5H11N |
Piperidine |
9.822 |
10.320 |
-0.497 |
C6H5OCH3 |
Anisole |
12.605 |
13.100 |
-0.495 |
H2CO |
Formaldehyde |
2.278 |
2.770 |
-0.492 |
CHF2Cl |
difluorochloromethane |
3.957 |
4.440 |
-0.483 |
NH3 |
Ammonia |
1.621 |
2.103 |
-0.482 |
C3H7OH |
1-Propanol |
6.192 |
6.670 |
-0.478 |
C3H7OH |
1-Propanol |
6.207 |
6.670 |
-0.463 |
H2O |
Water |
1.042 |
1.501 |
-0.459 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.511 |
7.969 |
-0.459 |
C4H6O2 |
2,3-Butanedione |
7.744 |
8.201 |
-0.457 |
CH3COOH |
Acetic acid |
4.699 |
5.149 |
-0.450 |
C2H6 |
Ethane |
3.779 |
4.226 |
-0.447 |
HCN |
Hydrogen cyanide |
2.148 |
2.593 |
-0.446 |
C4H8O2 |
Ethyl acetate |
8.178 |
8.620 |
-0.442 |
CH2F2 |
Methane, difluoro- |
2.324 |
2.761 |
-0.436 |
HCOOC2H5 |
Ethyl formate |
6.446 |
6.880 |
-0.434 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.448 |
7.880 |
-0.433 |
C5H5N |
Pyridine |
9.061 |
9.493 |
-0.432 |
CH3NH2 |
methyl amine |
3.327 |
3.754 |
-0.426 |
C3H8O3 |
1,2,3-Propanetriol |
7.437 |
7.860 |
-0.423 |
N2O |
Nitrous oxide |
2.578 |
2.998 |
-0.420 |
HD |
Deuterium hydride |
0.372 |
0.791 |
-0.419 |
CH4 |
Methane |
2.031 |
2.448 |
-0.417 |
H2 |
Hydrogen diatomic |
0.372 |
0.787 |
-0.416 |
D2 |
Deuterium diatomic |
0.372 |
0.783 |
-0.411 |
B |
Boron atom |
2.621 |
3.030 |
-0.409 |
GeH4 |
Germane |
4.364 |
4.770 |
-0.406 |
CH2CHCH3 |
Propene |
5.583 |
5.990 |
-0.406 |
NO2 |
Nitrogen dioxide |
2.506 |
2.910 |
-0.404 |
CH3COCH3 |
Acetone |
5.879 |
6.270 |
-0.390 |
CH2CHCH2CH2CH3 |
1-pentene |
9.261 |
9.650 |
-0.389 |
CH3OCHO |
methyl formate |
4.668 |
5.050 |
-0.382 |
CH2CHCH2CH3 |
1-Butene |
7.448 |
7.830 |
-0.382 |
CH3F |
Methyl fluoride |
2.160 |
2.540 |
-0.379 |
C4H4O |
Furan |
6.853 |
7.230 |
-0.377 |
CH3COOCH3 |
methyl acetate |
6.435 |
6.811 |
-0.376 |
C4H8O2 |
1,4-Dioxane |
8.055 |
8.430 |
-0.375 |
SO2 |
Sulfur dioxide |
3.512 |
3.882 |
-0.371 |
C6H5CHO |
benzaldehyde |
12.433 |
12.800 |
-0.367 |
C3H4N2 |
1H-Pyrazole |
6.863 |
7.230 |
-0.367 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.316 |
6.670 |
-0.354 |
C3H8 |
Propane |
5.569 |
5.921 |
-0.352 |
CH3NO2 |
Methane, nitro- |
4.449 |
4.800 |
-0.351 |
CHONH2 |
formamide |
3.731 |
4.080 |
-0.349 |
CHONH2 |
formamide |
3.731 |
4.080 |
-0.349 |
CHOCHCHCH3 |
2-Butenal |
8.152 |
8.500 |
-0.348 |
C6H5F |
Fluorobenzene |
9.856 |
10.200 |
-0.344 |
C10H16 |
adamantane |
15.589 |
15.930 |
-0.341 |
C3H7ONO |
Propyl nitrite |
8.164 |
8.500 |
-0.336 |
CH3CN |
Acetonitrile |
3.949 |
4.280 |
-0.331 |
O2 |
Oxygen diatomic |
1.246 |
1.562 |
-0.316 |
BF3 |
Borane, trifluoro- |
2.104 |
2.420 |
-0.316 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.239 |
4.549 |
-0.310 |
C4H2 |
Diacetylene |
6.503 |
6.811 |
-0.307 |
CH2CHCHO |
Acrolein |
6.077 |
6.379 |
-0.303 |
HCOOH |
Formic acid |
3.019 |
3.319 |
-0.300 |
CHF3 |
Methane, trifluoro- |
2.503 |
2.801 |
-0.297 |
CO2 |
Carbon dioxide |
2.224 |
2.507 |
-0.284 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.122 |
4.400 |
-0.278 |
CH3NHCH3 |
Dimethylamine |
5.172 |
5.447 |
-0.275 |
C3H7ONO |
Propyl nitrite |
8.229 |
8.500 |
-0.271 |
C6H5OH |
phenol |
10.642 |
10.909 |
-0.267 |
C2H5F |
fluoroethane |
3.900 |
4.164 |
-0.264 |
CH3CONH2 |
Acetamide |
5.407 |
5.670 |
-0.263 |
C2H5SC2H5 |
Diethyl sulfide |
10.288 |
10.549 |
-0.262 |
NO |
Nitric oxide |
1.437 |
1.698 |
-0.261 |
SO3 |
Sulfur trioxide |
4.038 |
4.297 |
-0.260 |
O2 |
Oxygen diatomic |
1.309 |
1.562 |
-0.253 |
SiF4 |
Silicon tetrafluoride |
3.078 |
3.319 |
-0.242 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.760 |
8.000 |
-0.241 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.354 |
9.591 |
-0.237 |
NF3 |
Nitrogen trifluoride |
2.577 |
2.810 |
-0.233 |
HCOOH |
Formic acid |
3.093 |
3.319 |
-0.226 |
HF |
Hydrogen fluoride |
0.578 |
0.800 |
-0.222 |
GeF4 |
Germanium tetrafluoride |
3.832 |
4.050 |
-0.218 |
CF3CHF2 |
pentafluoroethane |
4.406 |
4.623 |
-0.218 |
C3H4N2 |
1H-Imidazole |
6.881 |
7.090 |
-0.209 |
CF4 |
Carbon tetrafluoride |
2.617 |
2.824 |
-0.207 |
C4H5N |
(E)-2-Butenenitrile |
8.007 |
8.201 |
-0.194 |
CO |
Carbon monoxide |
1.767 |
1.953 |
-0.186 |
CH2CCH2 |
allene |
5.507 |
5.690 |
-0.183 |
C3H6O3 |
1,3,5-Trioxane |
6.854 |
7.020 |
-0.165 |
FCN |
Cyanogen fluoride |
2.386 |
2.550 |
-0.164 |
F2SO |
Thionyl Fluoride |
3.763 |
3.927 |
-0.163 |
SeF6 |
Selenium hexafluoride |
5.157 |
5.320 |
-0.163 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.155 |
C14H10 |
Anthracene |
26.545 |
26.700 |
-0.155 |
N2 |
Nitrogen diatomic |
1.556 |
1.710 |
-0.154 |
F2 |
Fluorine diatomic |
1.019 |
1.160 |
-0.141 |
C6H5Cl |
chlorobenzene |
11.730 |
11.861 |
-0.130 |
CH3CHO |
Acetaldehyde |
4.162 |
4.278 |
-0.116 |
Ne |
Neon atom |
0.268 |
0.381 |
-0.113 |
C2F6 |
hexafluoroethane |
4.559 |
4.668 |
-0.109 |
C6H6 |
Benzene |
9.858 |
9.959 |
-0.101 |
SF6 |
Sulfur Hexafluoride |
4.410 |
4.490 |
-0.080 |
C6H5CH3 |
toluene |
11.793 |
11.861 |
-0.068 |
C3F8 |
perfluoropropane |
6.468 |
6.525 |
-0.057 |
C10H8 |
naphthalene |
17.353 |
17.400 |
-0.047 |
C6H4O2 |
parabenzoquinone |
11.188 |
11.229 |
-0.041 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.723 |
13.729 |
-0.006 |
C4H4S |
Thiophene |
9.006 |
9.010 |
-0.004 |
C6H5CHCH2 |
Styrene |
14.413 |
14.409 |
0.004 |
C6H5NH2 |
aniline |
11.595 |
11.581 |
0.014 |
PF5 |
Phosphorus pentafluoride |
3.670 |
3.650 |
0.020 |
C3H5Cl |
1-Propene, 3-chloro- |
7.426 |
7.400 |
0.026 |
N(CH3)3 |
Trimethylamine |
7.122 |
7.076 |
0.047 |
C3H2N2 |
Malononitrile |
5.908 |
5.790 |
0.118 |
CO |
Carbon monoxide |
2.161 |
1.953 |
0.208 |
C3F6 |
hexafluoropropene |
6.115 |
5.838 |
0.277 |
C5H8 |
Spiropentane |
8.369 |
8.049 |
0.320 |
C5H12 |
Butane, 2-methyl- |
9.116 |
8.770 |
0.347 |
C6H5CN |
phenyl cyanide |
12.464 |
11.981 |
0.483 |
C6F6 |
hexafluorobenzene |
10.252 |
9.580 |
0.671 |
B3N3H6 |
borazine |
8.706 |
8.000 |
0.705 |
Be |
Beryllium atom |
6.404 |
5.600 |
0.804 |
N2 |
Nitrogen diatomic |
2.541 |
1.710 |
0.831 |
C12H10 |
biphenyl |
21.052 |
19.640 |
1.412 |
C60 |
Buckminsterfullerene |
80.937 |
79.000 |
1.937 |
C24H12 |
Coronene |
44.691 |
42.499 |
2.192 |
C10H8 |
Azulene |
19.081 |
15.520 |
3.561 |
MgO |
magnesium oxide |
7.543 |
1.750 |
5.793 |
CaO |
Calcium monoxide |
12.350 |
2.841 |
9.510 |