species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.133 |
|
|
ClF3 |
Chlorine trifluoride |
4.452 |
7.483 |
-3.032 |
SiH3Cl |
chlorosilane |
6.552 |
9.113 |
-2.561 |
ClF3 |
Chlorine trifluoride |
5.016 |
7.483 |
-2.468 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
10.251 |
12.499 |
-2.248 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.312 |
10.000 |
-1.688 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.434 |
10.000 |
-1.566 |
BeH2 |
beryllium dihydride |
3.215 |
4.340 |
-1.126 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.386 |
11.301 |
-0.914 |
CH2CHCHCH2 |
1,3-Butadiene |
8.177 |
8.881 |
-0.704 |
C5H12O |
1-Pentanol |
10.929 |
11.581 |
-0.651 |
C6H5Br |
bromobenzene |
14.081 |
14.700 |
-0.619 |
CS2 |
Carbon disulfide |
8.273 |
8.749 |
-0.476 |
HCCCl |
Chloroacetylene |
5.694 |
6.070 |
-0.375 |
CSe2 |
Carbon diselenide |
10.895 |
11.269 |
-0.375 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
15.277 |
15.610 |
-0.333 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
15.285 |
15.610 |
-0.325 |
PF3 |
Phosphorus trifluoride |
4.104 |
4.414 |
-0.310 |
O3 |
Ozone |
2.813 |
3.079 |
-0.266 |
C5H12 |
Propane, 2,2-dimethyl- |
10.064 |
10.240 |
-0.176 |
BCl3 |
Borane, trichloro- |
8.529 |
8.700 |
-0.171 |
CH2CHCHCH2 |
1,3-Butadiene |
8.718 |
8.881 |
-0.163 |
TiCl4 |
Titanium tetrachloride |
14.863 |
15.001 |
-0.137 |
C6H12 |
Cyclohexane |
10.865 |
11.000 |
-0.135 |
C2H3Br |
vinyl bromide |
7.463 |
7.590 |
-0.127 |
BrCN |
Cyanogen bromide |
5.700 |
5.824 |
-0.124 |
C2H3Cl |
Ethene, chloro- |
6.306 |
6.410 |
-0.104 |
NO2 |
Nitrogen dioxide |
2.815 |
2.910 |
-0.095 |
CH3CH2Cl |
Ethyl chloride |
6.499 |
6.590 |
-0.090 |
C2H4S |
Thiirane |
6.830 |
6.910 |
-0.079 |
N2O |
Nitrous oxide |
2.930 |
2.998 |
-0.067 |
C3H6 |
Cyclopropane |
5.585 |
5.640 |
-0.055 |
C6H12 |
Cyclohexane |
10.966 |
11.000 |
-0.033 |
H2+ |
Hydrogen cation |
0.443 |
0.469 |
-0.026 |
CH3CH2CH2CN |
Butanenitrile |
8.383 |
8.400 |
-0.017 |
AsH3 |
Arsine |
5.453 |
5.468 |
-0.015 |
CH2CO |
Ketene |
4.386 |
4.400 |
-0.014 |
C5H10 |
Cyclopentane |
9.160 |
9.170 |
-0.009 |
C2H4O |
Ethylene oxide |
4.427 |
4.431 |
-0.004 |
CH2Cl2 |
Methylene chloride |
6.659 |
6.659 |
-0.001 |
Ar |
Argon atom |
1.667 |
1.664 |
0.003 |
Ne |
Neon atom |
0.385 |
0.381 |
0.004 |
HCN |
Hydrogen cyanide |
2.597 |
2.593 |
0.004 |
H2CO |
Formaldehyde |
2.775 |
2.770 |
0.006 |
H2Se |
Hydrogen selenide |
4.788 |
4.770 |
0.018 |
H2O |
Water |
1.522 |
1.501 |
0.021 |
O2 |
Oxygen diatomic |
1.585 |
1.562 |
0.023 |
CH2F2 |
Methane, difluoro- |
2.789 |
2.761 |
0.029 |
Cl2 |
Chlorine diatomic |
4.647 |
4.610 |
0.037 |
HD |
Deuterium hydride |
0.831 |
0.791 |
0.040 |
Cl |
Chlorine atom |
2.222 |
2.180 |
0.042 |
CH3Br |
methyl bromide |
5.653 |
5.610 |
0.043 |
H2 |
Hydrogen diatomic |
0.831 |
0.787 |
0.043 |
C2H4 |
Ethylene |
4.232 |
4.188 |
0.044 |
OCS |
Carbonyl sulfide |
5.138 |
5.090 |
0.047 |
D2 |
Deuterium diatomic |
0.831 |
0.783 |
0.048 |
HBr |
hydrogen bromide |
3.665 |
3.616 |
0.050 |
CO |
Carbon monoxide |
2.007 |
1.953 |
0.054 |
C2H6O2S |
Dimethyl sulfone |
8.456 |
8.401 |
0.056 |
NO |
Nitric oxide |
1.754 |
1.698 |
0.056 |
CH3CHBrCH3 |
i-propyl bromide |
9.663 |
9.600 |
0.063 |
HF |
Hydrogen fluoride |
0.864 |
0.800 |
0.064 |
B2H6 |
Diborane |
5.188 |
5.115 |
0.072 |
C2H2 |
Acetylene |
3.561 |
3.487 |
0.075 |
SO2 |
Sulfur dioxide |
3.961 |
3.882 |
0.078 |
F2 |
Fluorine diatomic |
1.241 |
1.160 |
0.081 |
CH3SCH3 |
Dimethyl sulfide |
7.635 |
7.550 |
0.085 |
N2 |
Nitrogen diatomic |
1.798 |
1.710 |
0.088 |
S |
Sulfur atom |
2.993 |
2.900 |
0.093 |
CH3CCH |
propyne |
5.647 |
5.550 |
0.097 |
CH3CH2CH2CH3 |
Butane |
8.122 |
8.020 |
0.102 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.874 |
7.769 |
0.104 |
BF3 |
Borane, trifluoro- |
2.526 |
2.420 |
0.106 |
CO2 |
Carbon dioxide |
2.614 |
2.507 |
0.107 |
C2N2 |
Cyanogen |
5.123 |
5.015 |
0.109 |
CH3Cl |
Methyl chloride |
4.525 |
4.416 |
0.109 |
CH3F |
Methyl fluoride |
2.654 |
2.540 |
0.114 |
CH3OH |
Methyl alcohol |
3.324 |
3.210 |
0.115 |
SiH4 |
Silane |
4.893 |
4.777 |
0.116 |
CH3CH2OH |
Ethanol |
5.228 |
5.112 |
0.116 |
HCl |
Hydrogen chloride |
2.633 |
2.515 |
0.119 |
C5H8O |
Cyclopentanone |
9.381 |
9.250 |
0.131 |
CHF3 |
Methane, trifluoro- |
2.934 |
2.801 |
0.133 |
CH2CHCHO |
Acrolein |
6.515 |
6.379 |
0.136 |
CH4 |
Methane |
2.586 |
2.448 |
0.138 |
H2S |
Hydrogen sulfide |
3.770 |
3.631 |
0.140 |
CH3OCH3 |
Dimethyl ether |
5.300 |
5.160 |
0.140 |
CH3CH2NH2 |
Ethylamine |
6.011 |
5.870 |
0.141 |
NH3 |
Ammonia |
2.248 |
2.103 |
0.146 |
C3H8O2 |
Methane, dimethoxy- |
7.847 |
7.700 |
0.147 |
NH2CH2CH2CH3 |
1-Propanamine |
7.854 |
7.700 |
0.154 |
NF3 |
Nitrogen trifluoride |
2.971 |
2.810 |
0.161 |
C6H10O |
cyclohexanone |
11.233 |
11.061 |
0.173 |
C2H6 |
Ethane |
4.405 |
4.226 |
0.178 |
N2H4 |
Hydrazine |
3.642 |
3.460 |
0.182 |
P |
Phosphorus atom |
3.812 |
3.630 |
0.182 |
CCl2O |
Phosgene |
6.973 |
6.790 |
0.183 |
CH3COOH |
Acetic acid |
5.335 |
5.149 |
0.185 |
N2O4 |
Dinitrogen tetroxide |
6.685 |
6.495 |
0.190 |
PCl3 |
Phosphorus trichloride |
10.828 |
10.634 |
0.194 |
CH3NO2 |
Methane, nitro- |
4.994 |
4.800 |
0.194 |
CH3CH2COOH |
Propanoic Acid |
7.154 |
6.960 |
0.194 |
C2H5CN |
ethyl cyanide |
6.435 |
6.240 |
0.195 |
CH3CH2CH2CH3 |
Butane |
8.216 |
8.020 |
0.196 |
HCOOH |
Formic acid |
3.517 |
3.319 |
0.198 |
CH3CH(CH3)CH3 |
Isobutane |
8.207 |
8.009 |
0.198 |
CF4 |
Carbon tetrafluoride |
3.023 |
2.824 |
0.198 |
C2H6 |
Ethane |
4.426 |
4.226 |
0.199 |
CH3COCH2CH3 |
2-Butanone |
8.390 |
8.190 |
0.200 |
CH3COCH2CH3 |
2-Butanone |
8.390 |
8.190 |
0.200 |
CH3CH2CHO |
Propanal |
6.549 |
6.350 |
0.200 |
CHCCH2CH3 |
1-Butyne |
7.611 |
7.410 |
0.201 |
CH2FCl |
fluorochloromethane |
4.712 |
4.509 |
0.203 |
C5H5N |
Pyridine |
9.698 |
9.493 |
0.204 |
C5H10 |
2-Pentene, (E)- |
10.046 |
9.839 |
0.206 |
SO3 |
Sulfur trioxide |
4.505 |
4.297 |
0.208 |
C4H4O |
Furan |
7.444 |
7.230 |
0.215 |
Si2H6 |
disilane |
9.625 |
9.410 |
0.215 |
P4 |
Phosphorus tetramer |
13.806 |
13.589 |
0.218 |
CHFCl2 |
fluorodichloromethane |
6.828 |
6.611 |
0.218 |
CH2CHCH3 |
Propene |
6.217 |
5.990 |
0.227 |
C2H6O2 |
1,2-Ethanediol |
5.942 |
5.710 |
0.232 |
CH3CH2SH |
ethanethiol |
7.612 |
7.380 |
0.233 |
C3H4N2 |
1H-Pyrazole |
7.465 |
7.230 |
0.235 |
Cl2CS |
Thiophosgene |
9.825 |
9.573 |
0.252 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.302 |
8.049 |
0.253 |
C5H12 |
Pentane |
10.134 |
9.879 |
0.255 |
C5H10O |
3-Pentanone |
10.197 |
9.930 |
0.267 |
C4H10O |
Methyl propyl ether |
9.128 |
8.860 |
0.268 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.818 |
4.549 |
0.268 |
CH3CN |
Acetonitrile |
4.549 |
4.280 |
0.269 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.150 |
7.880 |
0.270 |
CHOCH2CH2CH3 |
Butanal |
8.450 |
8.180 |
0.271 |
CF3Cl |
Methane, chlorotrifluoro- |
4.921 |
4.650 |
0.271 |
CH3CH2SH |
ethanethiol |
7.652 |
7.380 |
0.273 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.673 |
4.400 |
0.273 |
FCN |
Cyanogen fluoride |
2.829 |
2.550 |
0.279 |
CH3OCHO |
methyl formate |
5.329 |
5.050 |
0.279 |
CH3NH2 |
methyl amine |
4.044 |
3.754 |
0.291 |
C2H8N2 |
Ethylenediamine |
7.492 |
7.200 |
0.292 |
HCOOH |
Formic acid |
3.612 |
3.319 |
0.293 |
CH2CHCH2CH2CH3 |
1-pentene |
9.944 |
9.650 |
0.294 |
CH2CHCHO |
Acrolein |
6.676 |
6.379 |
0.296 |
F2SO |
Thionyl Fluoride |
4.226 |
3.927 |
0.299 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.334 |
8.030 |
0.304 |
SiF4 |
Silicon tetrafluoride |
3.629 |
3.319 |
0.309 |
CHONH2 |
formamide |
4.392 |
4.080 |
0.313 |
GeF4 |
Germanium tetrafluoride |
4.363 |
4.050 |
0.313 |
CHONH2 |
formamide |
4.395 |
4.080 |
0.315 |
C3H7NO |
dimethylformamide |
8.128 |
7.809 |
0.319 |
CH3COCH3 |
Acetone |
6.589 |
6.270 |
0.319 |
C5H11N |
Piperidine |
10.640 |
10.320 |
0.321 |
CH3COCH3 |
Acetone |
6.591 |
6.270 |
0.321 |
CH2Br2 |
dibromomethane |
9.013 |
8.680 |
0.333 |
Zn |
Zinc atom |
6.090 |
5.750 |
0.341 |
C6H5F |
Fluorobenzene |
10.541 |
10.200 |
0.341 |
CH3CCCH3 |
2-Butyne |
7.829 |
7.480 |
0.349 |
CH2CHCH2CH3 |
1-Butene |
8.179 |
7.830 |
0.349 |
CF3CHF2 |
pentafluoroethane |
4.977 |
4.623 |
0.353 |
C2H5F |
fluoroethane |
4.521 |
4.164 |
0.357 |
B |
Boron atom |
3.388 |
3.030 |
0.358 |
C5H11Cl |
Pentane, 1-chloro- |
12.370 |
12.000 |
0.370 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.252 |
7.880 |
0.372 |
C4H10O |
2-Butanol, (.+/-.)- |
8.944 |
8.570 |
0.374 |
C5H10O |
2-Pentanone |
10.312 |
9.930 |
0.382 |
C5H10O |
2-Pentanone |
10.312 |
9.930 |
0.382 |
C4H6O2 |
2,3-Butanedione |
8.584 |
8.201 |
0.384 |
C4H6O2 |
2,3-Butanedione |
8.585 |
8.201 |
0.384 |
C4H6O2 |
2,3-Butanedione |
8.586 |
8.201 |
0.385 |
SeF6 |
Selenium hexafluoride |
5.705 |
5.320 |
0.386 |
HCOOC2H5 |
Ethyl formate |
7.267 |
6.880 |
0.387 |
C3H7OH |
1-Propanol |
7.057 |
6.670 |
0.388 |
CF3Br |
Bromotrifluoromethane |
6.041 |
5.650 |
0.390 |
CH3COOCH3 |
methyl acetate |
7.203 |
6.811 |
0.392 |
C3H8 |
Propane |
6.315 |
5.921 |
0.393 |
Br2 |
Bromine diatomic |
6.826 |
6.431 |
0.394 |
C4H5N |
Pyrrole |
8.337 |
7.940 |
0.398 |
C4H10O |
1-Butanol |
8.972 |
8.570 |
0.402 |
C3H8O2 |
Methane, dimethoxy- |
8.104 |
7.700 |
0.405 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.286 |
9.879 |
0.406 |
C2H5Br |
Ethyl bromide |
7.688 |
7.280 |
0.407 |
C3H7OH |
1-Propanol |
7.085 |
6.670 |
0.415 |
C5H11N |
Piperidine |
10.743 |
10.320 |
0.424 |
CHF2Cl |
difluorochloromethane |
4.864 |
4.440 |
0.424 |
C5H12O |
Propane, 1-ethoxy- |
11.105 |
10.680 |
0.425 |
C4H10O |
1-Butanol |
8.996 |
8.570 |
0.426 |
C6H12 |
hex-1-ene |
12.093 |
11.650 |
0.442 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.593 |
8.150 |
0.443 |
C3H4N2 |
1H-Imidazole |
7.534 |
7.090 |
0.444 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.445 |
8.000 |
0.445 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.606 |
8.161 |
0.446 |
C6H14 |
Hexane |
12.076 |
11.630 |
0.447 |
CHOCHCHCH3 |
2-Butenal |
8.948 |
8.500 |
0.449 |
C2F6 |
hexafluoroethane |
5.120 |
4.668 |
0.452 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.123 |
6.670 |
0.453 |
SF6 |
Sulfur Hexafluoride |
4.951 |
4.490 |
0.461 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.465 |
8.000 |
0.465 |
PH3 |
Phosphine |
4.702 |
4.237 |
0.466 |
C6H5OCH3 |
Anisole |
13.567 |
13.100 |
0.467 |
Si |
Silicon atom |
5.848 |
5.380 |
0.468 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.730 |
10.260 |
0.469 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.442 |
7.969 |
0.472 |
C4H10O |
Ethoxy ethane |
9.204 |
8.730 |
0.474 |
CH3SH |
Methanethiol |
5.661 |
5.186 |
0.475 |
CH2CHCH2CH2CH3 |
1-pentene |
10.129 |
9.650 |
0.479 |
C6H5CHO |
benzaldehyde |
13.287 |
12.800 |
0.487 |
C4H8O2 |
1,4-Dioxane |
8.920 |
8.430 |
0.490 |
CH3CHO |
Acetaldehyde |
4.771 |
4.278 |
0.493 |
C10H16 |
adamantane |
16.442 |
15.930 |
0.512 |
C6H15N |
triethylamine |
13.895 |
13.380 |
0.515 |
CH3CONH2 |
Acetamide |
6.186 |
5.670 |
0.517 |
C6H5OH |
phenol |
11.429 |
10.909 |
0.520 |
CH3C6H4CH3 |
paraxylene |
14.780 |
14.260 |
0.520 |
PBr3 |
Phosphorus tribromide |
14.901 |
14.380 |
0.522 |
C6H6 |
Benzene |
10.489 |
9.959 |
0.530 |
CF2Cl2 |
difluorodichloromethane |
6.901 |
6.370 |
0.530 |
C4H8O2 |
Ethyl acetate |
9.154 |
8.620 |
0.534 |
CHBr3 |
bromoform |
12.377 |
11.840 |
0.537 |
CCl3CHO |
trichloroacetaldehyde |
11.040 |
10.500 |
0.540 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
10.133 |
9.591 |
0.543 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.663 |
10.120 |
0.543 |
PF5 |
Phosphorus pentafluoride |
4.193 |
3.650 |
0.543 |
CH2CCH2 |
allene |
6.233 |
5.690 |
0.543 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.375 |
7.830 |
0.544 |
Mg |
Magnesium atom |
11.168 |
10.600 |
0.568 |
CH3NHCH3 |
Dimethylamine |
6.020 |
5.447 |
0.572 |
C4H5N |
(E)-2-Butenenitrile |
8.787 |
8.201 |
0.587 |
C3H6O3 |
1,3,5-Trioxane |
7.613 |
7.020 |
0.593 |
C3H7ONO |
Propyl nitrite |
9.094 |
8.500 |
0.594 |
GeCl4 |
Germanium Tetrachloride |
13.100 |
12.490 |
0.609 |
C3H8O3 |
1,2,3-Propanetriol |
8.472 |
7.860 |
0.612 |
CH3CH2CH2Br |
n-propyl bromide |
9.682 |
9.070 |
0.612 |
As4 |
Arsenic tetramer |
17.930 |
17.293 |
0.637 |
CFCl3 |
Trichloromonofluoromethane |
8.886 |
8.249 |
0.637 |
C6H10 |
1-Hexyne |
11.539 |
10.900 |
0.639 |
C3H7OC3H7 |
di-n-propyl ether |
12.868 |
12.219 |
0.648 |
GeH4 |
Germane |
5.419 |
4.770 |
0.649 |
CO |
Carbon monoxide |
2.605 |
1.953 |
0.652 |
C3F8 |
perfluoropropane |
7.178 |
6.525 |
0.653 |
C7H16 |
heptane |
14.024 |
13.371 |
0.653 |
C6H4O2 |
parabenzoquinone |
11.885 |
11.229 |
0.656 |
CHCl3 |
Chloroform |
8.794 |
8.129 |
0.664 |
C4H4N2O2 |
Uracil |
10.759 |
10.090 |
0.669 |
SiCl4 |
Silane, tetrachloro- |
11.943 |
11.269 |
0.674 |
C3H5Cl |
1-Propene, 3-chloro- |
8.126 |
7.400 |
0.726 |
C4H4S |
Thiophene |
9.745 |
9.010 |
0.736 |
C6H5CH3 |
toluene |
12.600 |
11.861 |
0.739 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.745 |
8.000 |
0.745 |
C8H18 |
Octane |
15.993 |
15.239 |
0.754 |
C3H7ONO |
Propyl nitrite |
9.257 |
8.500 |
0.758 |
BBr3 |
Boron tribromide |
12.131 |
11.351 |
0.780 |
C3H7OC3H7 |
di-n-propyl ether |
13.015 |
12.219 |
0.795 |
C3H2N2 |
Malononitrile |
6.596 |
5.790 |
0.806 |
CCl4 |
Carbon tetrachloride |
10.851 |
10.002 |
0.848 |
C4H2 |
Diacetylene |
7.670 |
6.811 |
0.859 |
CHClCCl2 |
Trichloroethylene |
10.614 |
9.751 |
0.863 |
C6H5NH2 |
aniline |
12.446 |
11.581 |
0.865 |
Li |
Lithium atom |
25.196 |
24.330 |
0.866 |
N2 |
Nitrogen diatomic |
2.592 |
1.710 |
0.882 |
C10H8 |
naphthalene |
18.297 |
17.400 |
0.897 |
C5H8 |
Spiropentane |
8.980 |
8.049 |
0.930 |
C6H5CHCH2 |
Styrene |
15.354 |
14.409 |
0.944 |
C6H5Cl |
chlorobenzene |
12.816 |
11.861 |
0.955 |
C3F6 |
hexafluoropropene |
6.813 |
5.838 |
0.975 |
N(CH3)3 |
Trimethylamine |
8.088 |
7.076 |
1.013 |
Be |
Beryllium atom |
6.668 |
5.600 |
1.068 |
CH3COCH3 |
Acetone |
7.343 |
6.270 |
1.073 |
C2H5SC2H5 |
Diethyl sulfide |
11.657 |
10.549 |
1.108 |
Al |
Aluminum atom |
9.482 |
8.340 |
1.142 |
C6H5NO2 |
Nitrobenzene |
13.435 |
12.259 |
1.175 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.099 |
17.886 |
1.213 |
C5H12 |
Butane, 2-methyl- |
10.036 |
8.770 |
1.266 |
C6H5CN |
phenyl cyanide |
13.269 |
11.981 |
1.288 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.241 |
13.729 |
1.512 |
C6F6 |
hexafluorobenzene |
11.210 |
9.580 |
1.629 |
B3N3H6 |
borazine |
9.697 |
8.000 |
1.696 |
C10H8 |
Azulene |
19.860 |
15.520 |
4.340 |
MgO |
magnesium oxide |
8.500 |
1.750 |
6.750 |
Na |
Sodium atom |
31.648 |
24.110 |
7.539 |