species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.433 |
|
|
NaLi |
lithium sodium |
32.307 |
39.999 |
-7.692 |
NaLi |
lithium sodium |
32.307 |
39.999 |
-7.692 |
C60 |
Buckminsterfullerene |
71.670 |
79.000 |
-7.330 |
SiH3Cl |
chlorosilane |
4.698 |
9.113 |
-4.415 |
SiH3Cl |
chlorosilane |
4.699 |
9.113 |
-4.415 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.178 |
12.499 |
-4.322 |
ClF3 |
Chlorine trifluoride |
3.208 |
7.483 |
-4.276 |
ClF3 |
Chlorine trifluoride |
3.652 |
7.483 |
-3.832 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.447 |
10.000 |
-3.553 |
C6H5Br |
bromobenzene |
11.188 |
14.700 |
-3.512 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.519 |
10.000 |
-3.481 |
C16H10 |
Pyrene |
26.241 |
29.720 |
-3.479 |
TiCl4 |
Titanium tetrachloride |
11.899 |
15.001 |
-3.101 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.223 |
11.301 |
-3.078 |
CSe2 |
Carbon diselenide |
8.350 |
11.269 |
-2.919 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.977 |
17.886 |
-2.909 |
PBr3 |
Phosphorus tribromide |
11.472 |
14.380 |
-2.908 |
C14H10 |
Anthracene |
23.823 |
26.700 |
-2.877 |
PCl3 |
Phosphorus trichloride |
7.985 |
10.634 |
-2.648 |
CHBr3 |
bromoform |
9.208 |
11.840 |
-2.632 |
CH2CHCHCH2 |
1,3-Butadiene |
6.324 |
8.881 |
-2.556 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.076 |
15.610 |
-2.534 |
BCl3 |
Borane, trichloro- |
6.182 |
8.700 |
-2.518 |
BCl3 |
Borane, trichloro- |
6.184 |
8.700 |
-2.516 |
C5H12O |
1-Pentanol |
9.070 |
11.581 |
-2.511 |
AsCl3 |
Arsenous trichloride |
8.870 |
11.370 |
-2.501 |
CS2 |
Carbon disulfide |
6.259 |
8.749 |
-2.489 |
CS2 |
Carbon disulfide |
6.260 |
8.749 |
-2.489 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.776 |
10.260 |
-2.484 |
SiCl4 |
Silane, tetrachloro- |
8.789 |
11.269 |
-2.480 |
GeCl4 |
Germanium Tetrachloride |
10.051 |
12.490 |
-2.440 |
Cl2CS |
Thiophosgene |
7.232 |
9.573 |
-2.341 |
As4 |
Arsenic tetramer |
14.980 |
17.293 |
-2.313 |
CCl4 |
Carbon tetrachloride |
7.706 |
10.002 |
-2.297 |
CCl4 |
Carbon tetrachloride |
7.706 |
10.002 |
-2.297 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.864 |
10.120 |
-2.256 |
HCCCl |
Chloroacetylene |
3.818 |
6.070 |
-2.252 |
C10H8 |
naphthalene |
15.175 |
17.400 |
-2.225 |
C10H8 |
naphthalene |
15.175 |
17.400 |
-2.225 |
CCl3CHO |
trichloroacetaldehyde |
8.281 |
10.500 |
-2.219 |
CH2Cl2 |
Methylene chloride |
4.493 |
6.659 |
-2.166 |
CH2Cl2 |
Methylene chloride |
4.493 |
6.659 |
-2.166 |
CH2Br2 |
dibromomethane |
6.532 |
8.680 |
-2.148 |
CH2Br2 |
dibromomethane |
6.532 |
8.680 |
-2.148 |
CH2CHCHCH2 |
1,3-Butadiene |
6.768 |
8.881 |
-2.113 |
C2H3Br |
vinyl bromide |
5.501 |
7.590 |
-2.089 |
CH3CHBrCH3 |
i-propyl bromide |
7.546 |
9.600 |
-2.054 |
CHCl3 |
Chloroform |
6.082 |
8.129 |
-2.048 |
CHCl3 |
Chloroform |
6.082 |
8.129 |
-2.048 |
C5H11Cl |
Pentane, 1-chloro- |
9.953 |
12.000 |
-2.047 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.986 |
8.030 |
-2.044 |
BBr3 |
Boron tribromide |
9.308 |
11.351 |
-2.043 |
C9H20 |
Nonane |
15.342 |
17.370 |
-2.028 |
C10H22 |
Decane |
17.073 |
19.100 |
-2.027 |
C6H5OCH3 |
Anisole |
11.085 |
13.100 |
-2.015 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.388 |
8.401 |
-2.013 |
CHClCCl2 |
Trichloroethylene |
7.744 |
9.751 |
-2.007 |
CFCl3 |
Trichloromonofluoromethane |
6.262 |
8.249 |
-1.987 |
C6H15N |
triethylamine |
11.407 |
13.380 |
-1.973 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.204 |
8.150 |
-1.947 |
C6H5CHO |
benzaldehyde |
10.862 |
12.800 |
-1.939 |
C6H5CHO |
benzaldehyde |
10.863 |
12.800 |
-1.938 |
C2H3Cl |
Ethene, chloro- |
4.498 |
6.410 |
-1.912 |
Cl2 |
Chlorine diatomic |
2.701 |
4.610 |
-1.909 |
Cl2 |
Chlorine diatomic |
2.701 |
4.610 |
-1.909 |
BeH2 |
beryllium dihydride |
2.434 |
4.340 |
-1.907 |
BeH2 |
beryllium dihydride |
2.434 |
4.340 |
-1.907 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.101 |
8.000 |
-1.899 |
C6H5CHCH2 |
Styrene |
12.511 |
14.409 |
-1.899 |
CHFCl2 |
fluorodichloromethane |
4.715 |
6.611 |
-1.895 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.285 |
8.161 |
-1.875 |
C5H12 |
Propane, 2,2-dimethyl- |
8.385 |
10.240 |
-1.855 |
P |
Phosphorus atom |
1.822 |
3.630 |
-1.808 |
CCl2O |
Phosgene |
4.998 |
6.790 |
-1.792 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.039 |
7.830 |
-1.791 |
C6H5OH |
phenol |
9.128 |
10.909 |
-1.782 |
CH3CH2Cl |
Ethyl chloride |
4.813 |
6.590 |
-1.777 |
C5H5N |
Pyridine |
7.728 |
9.493 |
-1.765 |
C6H5Cl |
chlorobenzene |
10.097 |
11.861 |
-1.764 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.968 |
13.729 |
-1.762 |
CH3SCH3 |
Dimethyl sulfide |
5.813 |
7.550 |
-1.737 |
CH3SCH3 |
Dimethyl sulfide |
5.813 |
7.550 |
-1.737 |
C2H4S |
Thiirane |
5.185 |
6.910 |
-1.725 |
C2H4S |
Thiirane |
5.185 |
6.910 |
-1.725 |
Br2 |
Bromine diatomic |
4.728 |
6.431 |
-1.703 |
Br2 |
Bromine diatomic |
4.728 |
6.431 |
-1.703 |
C6H5NH2 |
aniline |
9.882 |
11.581 |
-1.698 |
C4H5N |
Pyrrole |
6.251 |
7.940 |
-1.689 |
C4H5N |
Pyrrole |
6.251 |
7.940 |
-1.689 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.195 |
9.879 |
-1.684 |
C6H12 |
Cyclohexane |
9.317 |
11.000 |
-1.683 |
Si2H6 |
disilane |
7.729 |
9.410 |
-1.681 |
Si2H6 |
disilane |
7.729 |
9.410 |
-1.681 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.325 |
8.000 |
-1.675 |
C6H12 |
hex-1-ene |
9.983 |
11.650 |
-1.667 |
CH3CH2SH |
ethanethiol |
5.728 |
7.380 |
-1.652 |
CH3CH2SH |
ethanethiol |
5.728 |
7.380 |
-1.652 |
H2Se |
Hydrogen selenide |
3.124 |
4.770 |
-1.646 |
H2Se |
Hydrogen selenide |
3.124 |
4.770 |
-1.646 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.873 |
6.499 |
-1.627 |
C6H6 |
Benzene |
8.334 |
9.959 |
-1.626 |
C6H6 |
Benzene |
8.334 |
9.959 |
-1.625 |
C8H18 |
Octane |
13.616 |
15.239 |
-1.623 |
CH3CH2SH |
ethanethiol |
5.777 |
7.380 |
-1.603 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.906 |
6.499 |
-1.593 |
CH3Br |
methyl bromide |
4.019 |
5.610 |
-1.591 |
CH3Br |
methyl bromide |
4.019 |
5.610 |
-1.591 |
C6H5CH3 |
toluene |
10.271 |
11.861 |
-1.590 |
C2H6O2S |
Dimethyl sulfone |
6.812 |
8.401 |
-1.589 |
C2H6O2S |
Dimethyl sulfone |
6.812 |
8.401 |
-1.589 |
BrCN |
Cyanogen bromide |
4.238 |
5.824 |
-1.586 |
BrCN |
Cyanogen bromide |
4.238 |
5.824 |
-1.586 |
C6H10 |
1-Hexyne |
9.316 |
10.900 |
-1.584 |
CF2Cl2 |
difluorodichloromethane |
4.803 |
6.370 |
-1.568 |
CF2Cl2 |
difluorodichloromethane |
4.803 |
6.370 |
-1.567 |
C6H4O2 |
parabenzoquinone |
9.670 |
11.229 |
-1.559 |
C3H4N2 |
1H-Pyrazole |
5.679 |
7.230 |
-1.551 |
C4H4O |
Furan |
5.680 |
7.230 |
-1.550 |
C4H4O |
Furan |
5.680 |
7.230 |
-1.550 |
P4 |
Phosphorus tetramer |
12.040 |
13.589 |
-1.549 |
CHCCH2CH3 |
1-Butyne |
5.866 |
7.410 |
-1.544 |
C6H12 |
Cyclohexane |
9.461 |
11.000 |
-1.539 |
CH2ClCH2OH |
2-Chloroethanol |
5.346 |
6.880 |
-1.534 |
CH3CH2CH2Br |
n-propyl bromide |
7.548 |
9.070 |
-1.522 |
CH2CHCH2CH2CH3 |
1-pentene |
8.148 |
9.650 |
-1.502 |
C5H10 |
2-Pentene, (E)- |
8.340 |
9.839 |
-1.499 |
C2H8N2 |
Ethylenediamine |
5.704 |
7.200 |
-1.496 |
CH3CH2CH2CN |
Butanenitrile |
6.904 |
8.400 |
-1.496 |
C6H10O |
cyclohexanone |
9.570 |
11.061 |
-1.491 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.279 |
7.769 |
-1.490 |
AsH3 |
Arsine |
3.985 |
5.468 |
-1.483 |
AsH3 |
Arsine |
3.986 |
5.468 |
-1.482 |
N2O4 |
Dinitrogen tetroxide |
5.016 |
6.495 |
-1.479 |
N2O4 |
Dinitrogen tetroxide |
5.019 |
6.495 |
-1.476 |
C7H16 |
heptane |
11.898 |
13.371 |
-1.472 |
C2H5Br |
Ethyl bromide |
5.808 |
7.280 |
-1.472 |
C2H5Br |
Ethyl bromide |
5.808 |
7.280 |
-1.472 |
C5H12O |
Propane, 1-ethoxy- |
9.239 |
10.680 |
-1.441 |
C6H14 |
Hexane |
10.194 |
11.630 |
-1.436 |
C5H10O |
3-Pentanone |
8.499 |
9.930 |
-1.431 |
C5H10O |
3-Pentanone |
8.499 |
9.930 |
-1.431 |
NH2CH2CH2CH3 |
1-Propanamine |
6.271 |
7.700 |
-1.429 |
C3H7OC3H7 |
di-n-propyl ether |
10.804 |
12.219 |
-1.415 |
C5H10 |
Cyclopentane |
7.755 |
9.170 |
-1.414 |
C5H10 |
Cyclopentane |
7.755 |
9.170 |
-1.414 |
C3H8O2 |
Methane, dimethoxy- |
6.289 |
7.700 |
-1.410 |
H2S |
Hydrogen sulfide |
2.227 |
3.631 |
-1.403 |
H2S |
Hydrogen sulfide |
2.227 |
3.631 |
-1.403 |
H2S |
Hydrogen sulfide |
2.228 |
3.631 |
-1.403 |
CH3CCH |
propyne |
4.148 |
5.550 |
-1.402 |
CH3CCH |
propyne |
4.148 |
5.550 |
-1.402 |
C4H4S |
Thiophene |
7.617 |
9.010 |
-1.393 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.577 |
7.969 |
-1.392 |
CH2CHCH2CH2CH3 |
1-pentene |
8.260 |
9.650 |
-1.389 |
C3H4N2 |
1H-Imidazole |
5.702 |
7.090 |
-1.388 |
C3H4N2 |
1H-Imidazole |
5.702 |
7.090 |
-1.388 |
HBr |
hydrogen bromide |
2.233 |
3.616 |
-1.383 |
HBr |
hydrogen bromide |
2.233 |
3.616 |
-1.383 |
C10H16 |
adamantane |
14.548 |
15.930 |
-1.382 |
C5H8O |
Cyclopentanone |
7.869 |
9.250 |
-1.380 |
C5H12 |
Pentane |
8.500 |
9.879 |
-1.379 |
C5H11N |
Piperidine |
8.954 |
10.320 |
-1.366 |
OCS |
Carbonyl sulfide |
3.725 |
5.090 |
-1.365 |
OCS |
Carbonyl sulfide |
3.725 |
5.090 |
-1.365 |
CH3Cl |
Methyl chloride |
3.056 |
4.416 |
-1.360 |
CH3Cl |
Methyl chloride |
3.056 |
4.416 |
-1.360 |
CH3Cl |
Methyl chloride |
3.057 |
4.416 |
-1.359 |
C4H10O |
Methyl propyl ether |
7.504 |
8.860 |
-1.356 |
CH2CHCHO |
Acrolein |
5.029 |
6.379 |
-1.351 |
C24H12 |
Coronene |
41.161 |
42.499 |
-1.339 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.555 |
7.880 |
-1.325 |
C5H11N |
Piperidine |
9.009 |
10.320 |
-1.311 |
C4H2 |
Diacetylene |
5.504 |
6.811 |
-1.306 |
C4H2 |
Diacetylene |
5.504 |
6.811 |
-1.306 |
C6H5NO2 |
Nitrobenzene |
10.954 |
12.259 |
-1.305 |
C3H7OC3H7 |
di-n-propyl ether |
10.920 |
12.219 |
-1.299 |
CH2CHCH2CH3 |
1-Butene |
6.545 |
7.830 |
-1.285 |
CH2CHCH2CH3 |
1-Butene |
6.545 |
7.830 |
-1.285 |
CF3Br |
Bromotrifluoromethane |
4.368 |
5.650 |
-1.282 |
CF3Br |
Bromotrifluoromethane |
4.368 |
5.650 |
-1.282 |
PF3 |
Phosphorus trifluoride |
3.132 |
4.414 |
-1.282 |
CH2CO |
Ketene |
3.123 |
4.400 |
-1.277 |
CH2CO |
Ketene |
3.123 |
4.400 |
-1.277 |
C2H2 |
Acetylene |
2.218 |
3.487 |
-1.269 |
C2H2 |
Acetylene |
2.218 |
3.487 |
-1.269 |
CH2FCl |
fluorochloromethane |
3.253 |
4.509 |
-1.256 |
CF3Cl |
Methane, chlorotrifluoro- |
3.398 |
4.650 |
-1.252 |
CF3Cl |
Methane, chlorotrifluoro- |
3.398 |
4.650 |
-1.252 |
C4H6O2 |
2,3-Butanedione |
6.952 |
8.201 |
-1.249 |
CH3CH2CH2CH3 |
Butane |
6.773 |
8.020 |
-1.246 |
CHOCH2CH2CH3 |
Butanal |
6.937 |
8.180 |
-1.243 |
SiH4 |
Silane |
3.535 |
4.777 |
-1.242 |
SiH4 |
Silane |
3.536 |
4.777 |
-1.241 |
CHOCHCHCH3 |
2-Butenal |
7.262 |
8.500 |
-1.238 |
CH3CH2COOH |
Propanoic Acid |
5.722 |
6.960 |
-1.238 |
SiH4 |
Silane |
3.541 |
4.777 |
-1.236 |
CH3CCCH3 |
2-Butyne |
6.254 |
7.480 |
-1.227 |
HCl |
Hydrogen chloride |
1.289 |
2.515 |
-1.226 |
HCl |
Hydrogen chloride |
1.289 |
2.515 |
-1.226 |
HCl |
Hydrogen chloride |
1.289 |
2.515 |
-1.226 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.776 |
8.000 |
-1.224 |
C4H10O |
2-Butanol, (.+/-.)- |
7.347 |
8.570 |
-1.223 |
CH3CH2NH2 |
Ethylamine |
4.650 |
5.870 |
-1.219 |
CH2CHCHO |
Acrolein |
5.165 |
6.379 |
-1.214 |
CH3CH(CH3)CH3 |
Isobutane |
6.796 |
8.009 |
-1.214 |
CH3CH(CH3)CH3 |
Isobutane |
6.796 |
8.009 |
-1.214 |
CH2CHCHO |
Acrolein |
5.167 |
6.379 |
-1.213 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.843 |
8.049 |
-1.207 |
C3H7NO |
dimethylformamide |
6.611 |
7.809 |
-1.198 |
C3H7NO |
dimethylformamide |
6.611 |
7.809 |
-1.198 |
CH3CH2CH2CH3 |
Butane |
6.829 |
8.020 |
-1.191 |
CH3CH2CH2CH3 |
Butane |
6.829 |
8.020 |
-1.191 |
C4H10O |
1-Butanol |
7.387 |
8.570 |
-1.183 |
C2H5SC2H5 |
Diethyl sulfide |
9.370 |
10.549 |
-1.179 |
CH3SH |
Methanethiol |
4.010 |
5.186 |
-1.177 |
CH3SH |
Methanethiol |
4.010 |
5.186 |
-1.177 |
CH3SH |
Methanethiol |
4.010 |
5.186 |
-1.177 |
C4H10O |
Ethoxy ethane |
7.567 |
8.730 |
-1.163 |
C4H10O |
Ethoxy ethane |
7.567 |
8.730 |
-1.162 |
CH2CHCH3 |
Propene |
4.836 |
5.990 |
-1.154 |
CH2CHCH3 |
Propene |
4.837 |
5.990 |
-1.153 |
C3H8O3 |
1,2,3-Propanetriol |
6.711 |
7.860 |
-1.148 |
C2H4 |
Ethylene |
3.042 |
4.188 |
-1.146 |
C2H4 |
Ethylene |
3.042 |
4.188 |
-1.145 |
C2H4 |
Ethylene |
3.042 |
4.188 |
-1.145 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.737 |
7.880 |
-1.143 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.461 |
9.591 |
-1.130 |
O3 |
Ozone |
1.956 |
3.079 |
-1.124 |
O3 |
Ozone |
1.956 |
3.079 |
-1.124 |
C3F8 |
perfluoropropane |
5.407 |
6.525 |
-1.117 |
C2H6O2 |
1,2-Ethanediol |
4.597 |
5.710 |
-1.113 |
C3H6 |
Cyclopropane |
4.538 |
5.640 |
-1.102 |
C3H6 |
Cyclopropane |
4.539 |
5.640 |
-1.101 |
C4H8O2 |
Ethyl acetate |
7.531 |
8.620 |
-1.089 |
N2H4 |
Hydrazine |
2.380 |
3.460 |
-1.080 |
N2H4 |
Hydrazine |
2.380 |
3.460 |
-1.080 |
PH3 |
Phosphine |
3.157 |
4.237 |
-1.079 |
PH3 |
Phosphine |
3.157 |
4.237 |
-1.079 |
C3H5Cl |
1-Propene, 3-chloro- |
6.322 |
7.400 |
-1.079 |
PH3 |
Phosphine |
3.159 |
4.237 |
-1.078 |
CH3CH2CHO |
Propanal |
5.273 |
6.350 |
-1.076 |
CH3CH2CHO |
Propanal |
5.274 |
6.350 |
-1.076 |
CHF2Cl |
difluorochloromethane |
3.370 |
4.440 |
-1.069 |
C6H5CN |
phenyl cyanide |
10.913 |
11.981 |
-1.068 |
C2H5CN |
ethyl cyanide |
5.198 |
6.240 |
-1.042 |
CH2CCH2 |
allene |
4.649 |
5.690 |
-1.041 |
CH2CCH2 |
allene |
4.649 |
5.690 |
-1.041 |
CH3COOH |
Acetic acid |
4.122 |
5.149 |
-1.027 |
C2N2 |
Cyanogen |
3.996 |
5.015 |
-1.018 |
C2N2 |
Cyanogen |
3.996 |
5.015 |
-1.018 |
C12H10 |
biphenyl |
18.622 |
19.640 |
-1.018 |
C4H5N |
(E)-2-Butenenitrile |
7.193 |
8.201 |
-1.007 |
CH3CONH2 |
Acetamide |
4.663 |
5.670 |
-1.007 |
CH3COCH3 |
Acetone |
5.264 |
6.270 |
-1.006 |
CH3CH2OH |
Ethanol |
4.107 |
5.112 |
-1.006 |
CH3COCH3 |
Acetone |
5.264 |
6.270 |
-1.006 |
CH3COOCH3 |
methyl acetate |
5.805 |
6.811 |
-1.006 |
C4H8O2 |
1,4-Dioxane |
7.425 |
8.430 |
-1.005 |
CH3CH2OH |
Ethanol |
4.108 |
5.112 |
-1.004 |
CH3OCH3 |
Dimethyl ether |
4.156 |
5.160 |
-1.004 |
CH3OCH3 |
Dimethyl ether |
4.157 |
5.160 |
-1.003 |
HCOOC2H5 |
Ethyl formate |
5.878 |
6.880 |
-1.003 |
C3H7ONO |
Propyl nitrite |
7.513 |
8.500 |
-0.987 |
CH3NO2 |
Methane, nitro- |
3.837 |
4.800 |
-0.962 |
CH3NO2 |
Methane, nitro- |
3.837 |
4.800 |
-0.962 |
CHONH2 |
formamide |
3.121 |
4.080 |
-0.958 |
CHONH2 |
formamide |
3.122 |
4.080 |
-0.958 |
CHONH2 |
formamide |
3.122 |
4.080 |
-0.958 |
C3H7OH |
1-Propanol |
5.712 |
6.670 |
-0.958 |
C3H7OH |
1-Propanol |
5.723 |
6.670 |
-0.947 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.734 |
6.670 |
-0.936 |
SO2 |
Sulfur dioxide |
2.962 |
3.882 |
-0.921 |
SO2 |
Sulfur dioxide |
2.962 |
3.882 |
-0.920 |
C2F6 |
hexafluoroethane |
3.755 |
4.668 |
-0.912 |
C2H4O |
Ethylene oxide |
3.522 |
4.431 |
-0.908 |
NO2 |
Nitrogen dioxide |
2.004 |
2.910 |
-0.906 |
NO2 |
Nitrogen dioxide |
2.004 |
2.910 |
-0.906 |
NO2 |
Nitrogen dioxide |
2.004 |
2.910 |
-0.906 |
C2H4O |
Ethylene oxide |
3.524 |
4.431 |
-0.906 |
C3H7ONO |
Propyl nitrite |
7.598 |
8.500 |
-0.902 |
SeF6 |
Selenium hexafluoride |
4.418 |
5.320 |
-0.901 |
CF3CHF2 |
pentafluoroethane |
3.722 |
4.623 |
-0.901 |
CH3OCHO |
methyl formate |
4.159 |
5.050 |
-0.891 |
C3H6O3 |
1,3,5-Trioxane |
6.138 |
7.020 |
-0.882 |
C3H6O3 |
1,3,5-Trioxane |
6.138 |
7.020 |
-0.882 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.678 |
4.549 |
-0.871 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
B2H6 |
Diborane |
4.310 |
5.115 |
-0.806 |
B2H6 |
Diborane |
4.310 |
5.115 |
-0.805 |
B2H6 |
Diborane |
4.310 |
5.115 |
-0.805 |
HCN |
Hydrogen cyanide |
1.795 |
2.593 |
-0.798 |
HCN |
Hydrogen cyanide |
1.795 |
2.593 |
-0.798 |
HCN |
Hydrogen cyanide |
1.795 |
2.593 |
-0.798 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.607 |
4.400 |
-0.793 |
NH3 |
Ammonia |
1.312 |
2.103 |
-0.790 |
NH3 |
Ammonia |
1.313 |
2.103 |
-0.790 |
NH3 |
Ammonia |
1.313 |
2.103 |
-0.790 |
CH3NH2 |
methyl amine |
2.970 |
3.754 |
-0.783 |
CH3NH2 |
methyl amine |
2.971 |
3.754 |
-0.782 |
CH3NH2 |
methyl amine |
2.971 |
3.754 |
-0.782 |
SO3 |
Sulfur trioxide |
3.522 |
4.297 |
-0.776 |
SO3 |
Sulfur trioxide |
3.522 |
4.297 |
-0.775 |
HCOOH |
Formic acid |
2.547 |
3.319 |
-0.772 |
HCOOH |
Formic acid |
2.547 |
3.319 |
-0.772 |
HCOOH |
Formic acid |
2.547 |
3.319 |
-0.772 |
CH3NHCH3 |
Dimethylamine |
4.686 |
5.447 |
-0.761 |
C2H6 |
Ethane |
3.465 |
4.226 |
-0.761 |
CH3OH |
Methyl alcohol |
2.453 |
3.210 |
-0.757 |
CH3OH |
Methyl alcohol |
2.453 |
3.210 |
-0.757 |
CH3OH |
Methyl alcohol |
2.453 |
3.210 |
-0.756 |
C3H8 |
Propane |
5.176 |
5.921 |
-0.746 |
C3H8 |
Propane |
5.176 |
5.921 |
-0.746 |
C3H8 |
Propane |
5.176 |
5.921 |
-0.746 |
F2SO |
Thionyl Fluoride |
3.182 |
3.927 |
-0.744 |
H2CO |
Formaldehyde |
2.034 |
2.770 |
-0.736 |
H2CO |
Formaldehyde |
2.034 |
2.770 |
-0.736 |
H2CO |
Formaldehyde |
2.034 |
2.770 |
-0.736 |
CH3CN |
Acetonitrile |
3.546 |
4.280 |
-0.734 |
CH3CN |
Acetonitrile |
3.546 |
4.280 |
-0.734 |
NF3 |
Nitrogen trifluoride |
2.094 |
2.810 |
-0.715 |
NF3 |
Nitrogen trifluoride |
2.095 |
2.810 |
-0.714 |
HCOOH |
Formic acid |
2.607 |
3.319 |
-0.712 |
CF4 |
Carbon tetrafluoride |
2.116 |
2.824 |
-0.709 |
SF6 |
Sulfur Hexafluoride |
3.784 |
4.490 |
-0.706 |
SF6 |
Sulfur Hexafluoride |
3.784 |
4.490 |
-0.706 |
CHF3 |
Methane, trifluoro- |
2.096 |
2.801 |
-0.704 |
CHF3 |
Methane, trifluoro- |
2.097 |
2.801 |
-0.704 |
CH2F2 |
Methane, difluoro- |
2.060 |
2.761 |
-0.700 |
CH2F2 |
Methane, difluoro- |
2.061 |
2.761 |
-0.700 |
N(CH3)3 |
Trimethylamine |
6.381 |
7.076 |
-0.695 |
C2H6 |
Ethane |
3.541 |
4.226 |
-0.685 |
C2H6 |
Ethane |
3.541 |
4.226 |
-0.685 |
C2H6 |
Ethane |
3.541 |
4.226 |
-0.685 |
H2O |
Water |
0.818 |
1.501 |
-0.683 |
H2O |
Water |
0.818 |
1.501 |
-0.683 |
BF3 |
Borane, trifluoro- |
1.795 |
2.420 |
-0.625 |
SiF4 |
Silicon tetrafluoride |
2.720 |
3.319 |
-0.599 |
CO2 |
Carbon dioxide |
1.908 |
2.507 |
-0.599 |
CO2 |
Carbon dioxide |
1.908 |
2.507 |
-0.599 |
CO2 |
Carbon dioxide |
1.908 |
2.507 |
-0.599 |
C3F6 |
hexafluoropropene |
5.247 |
5.838 |
-0.591 |
CH3CHO |
Acetaldehyde |
3.697 |
4.278 |
-0.581 |
CH3CHO |
Acetaldehyde |
3.698 |
4.278 |
-0.580 |
GeF4 |
Germanium tetrafluoride |
3.479 |
4.050 |
-0.571 |
GeF4 |
Germanium tetrafluoride |
3.482 |
4.050 |
-0.568 |
NO |
Nitric oxide |
1.142 |
1.698 |
-0.556 |
NO |
Nitric oxide |
1.142 |
1.698 |
-0.556 |
NO |
Nitric oxide |
1.142 |
1.698 |
-0.556 |
C2H5F |
fluoroethane |
3.617 |
4.164 |
-0.547 |
C3H2N2 |
Malononitrile |
5.246 |
5.790 |
-0.543 |
CH3F |
Methyl fluoride |
2.001 |
2.540 |
-0.539 |
CH3F |
Methyl fluoride |
2.001 |
2.540 |
-0.539 |
CH3F |
Methyl fluoride |
2.001 |
2.540 |
-0.539 |
C5H8 |
Spiropentane |
7.515 |
8.049 |
-0.534 |
CH4 |
Methane |
1.914 |
2.448 |
-0.534 |
CH4 |
Methane |
1.914 |
2.448 |
-0.534 |
CH4 |
Methane |
1.915 |
2.448 |
-0.533 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
FCN |
Cyanogen fluoride |
2.030 |
2.550 |
-0.520 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
PF5 |
Phosphorus pentafluoride |
3.190 |
3.650 |
-0.460 |
PF5 |
Phosphorus pentafluoride |
3.190 |
3.650 |
-0.459 |
GeH4 |
Germane |
4.320 |
4.770 |
-0.450 |
GeH4 |
Germane |
4.322 |
4.770 |
-0.448 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
HD |
Deuterium hydride |
0.379 |
0.791 |
-0.412 |
H2 |
Hydrogen diatomic |
0.379 |
0.787 |
-0.408 |
H2 |
Hydrogen diatomic |
0.379 |
0.787 |
-0.408 |
D2 |
Deuterium diatomic |
0.379 |
0.783 |
-0.404 |
F2 |
Fluorine diatomic |
0.778 |
1.160 |
-0.382 |
F2 |
Fluorine diatomic |
0.778 |
1.160 |
-0.382 |
HF |
Hydrogen fluoride |
0.440 |
0.800 |
-0.360 |
HF |
Hydrogen fluoride |
0.440 |
0.800 |
-0.360 |
C5H12 |
Butane, 2-methyl- |
8.418 |
8.770 |
-0.352 |
C6F6 |
hexafluorobenzene |
9.259 |
9.580 |
-0.321 |
CO |
Carbon monoxide |
1.647 |
1.953 |
-0.306 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
B3N3H6 |
borazine |
7.895 |
8.000 |
-0.106 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.023 |
C10H8 |
Azulene |
16.490 |
15.520 |
0.970 |
MgO |
magnesium oxide |
6.957 |
1.750 |
5.207 |
CaO |
Calcium monoxide |
11.730 |
2.841 |
8.889 |
CaO |
Calcium monoxide |
11.730 |
2.841 |
8.889 |