species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.987 |
|
|
NaLi |
lithium sodium |
31.773 |
39.999 |
-8.226 |
NaLi |
lithium sodium |
31.831 |
39.999 |
-8.169 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.719 |
12.499 |
-4.780 |
SiH3Cl |
chlorosilane |
4.366 |
9.113 |
-4.747 |
SiH3Cl |
chlorosilane |
4.366 |
9.113 |
-4.747 |
SiH3Cl |
chlorosilane |
4.368 |
9.113 |
-4.745 |
ClF3 |
Chlorine trifluoride |
3.068 |
7.483 |
-4.415 |
C14H10 |
Anthracene |
22.498 |
26.700 |
-4.202 |
C6H5Br |
bromobenzene |
10.695 |
14.700 |
-4.005 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.951 |
17.886 |
-3.935 |
ClF3 |
Chlorine trifluoride |
3.615 |
7.483 |
-3.869 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.180 |
10.000 |
-3.820 |
Li |
Lithium atom |
20.531 |
24.330 |
-3.799 |
C24H12 |
Coronene |
38.916 |
42.499 |
-3.583 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.765 |
11.301 |
-3.535 |
PBr3 |
Phosphorus tribromide |
11.010 |
14.380 |
-3.370 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.281 |
15.610 |
-3.329 |
C10H22 |
Decane |
15.982 |
19.100 |
-3.117 |
C5H12O |
1-Pentanol |
8.498 |
11.581 |
-3.082 |
PCl3 |
Phosphorus trichloride |
7.571 |
10.634 |
-3.063 |
PCl3 |
Phosphorus trichloride |
7.571 |
10.634 |
-3.062 |
CHBr3 |
bromoform |
8.812 |
11.840 |
-3.028 |
CHBr3 |
bromoform |
8.813 |
11.840 |
-3.027 |
SiCl4 |
Silane, tetrachloro- |
8.272 |
11.269 |
-2.998 |
C9H20 |
Nonane |
14.372 |
17.370 |
-2.998 |
C10H8 |
naphthalene |
14.456 |
17.400 |
-2.944 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.347 |
10.260 |
-2.913 |
CSe2 |
Carbon diselenide |
8.441 |
11.269 |
-2.829 |
BCl3 |
Borane, trichloro- |
5.898 |
8.700 |
-2.802 |
BCl3 |
Borane, trichloro- |
5.898 |
8.700 |
-2.802 |
AsCl3 |
Arsenous trichloride |
8.571 |
11.370 |
-2.800 |
CCl4 |
Carbon tetrachloride |
7.287 |
10.002 |
-2.716 |
CCl4 |
Carbon tetrachloride |
7.287 |
10.002 |
-2.715 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.433 |
10.120 |
-2.686 |
C6H5CHCH2 |
Styrene |
11.751 |
14.409 |
-2.659 |
C5H11Cl |
Pentane, 1-chloro- |
9.368 |
12.000 |
-2.632 |
C6H5OCH3 |
Anisole |
10.481 |
13.100 |
-2.619 |
TiCl4 |
Titanium tetrachloride |
12.397 |
15.001 |
-2.604 |
C6H5CHO |
benzaldehyde |
10.285 |
12.800 |
-2.515 |
C6H5CHO |
benzaldehyde |
10.286 |
12.800 |
-2.515 |
CH2CHCHCH2 |
1,3-Butadiene |
6.369 |
8.881 |
-2.512 |
C8H18 |
Octane |
12.767 |
15.239 |
-2.473 |
CS2 |
Carbon disulfide |
6.322 |
8.749 |
-2.427 |
CS2 |
Carbon disulfide |
6.322 |
8.749 |
-2.427 |
N2 |
Nitrogen diatomic |
-0.716 |
1.710 |
-2.426 |
HCCCl |
Chloroacetylene |
3.648 |
6.070 |
-2.421 |
HCCCl |
Chloroacetylene |
3.648 |
6.070 |
-2.421 |
CHClCCl2 |
Trichloroethylene |
7.360 |
9.751 |
-2.390 |
CH2Br2 |
dibromomethane |
6.295 |
8.680 |
-2.385 |
CH2Br2 |
dibromomethane |
6.295 |
8.680 |
-2.385 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.030 |
8.401 |
-2.371 |
As4 |
Arsenic tetramer |
14.928 |
17.293 |
-2.366 |
CHCl3 |
Chloroform |
5.764 |
8.129 |
-2.365 |
CHCl3 |
Chloroform |
5.764 |
8.129 |
-2.365 |
CHCl3 |
Chloroform |
5.765 |
8.129 |
-2.365 |
CH2Cl2 |
Methylene chloride |
4.296 |
6.659 |
-2.364 |
CH2Cl2 |
Methylene chloride |
4.296 |
6.659 |
-2.363 |
CH2Cl2 |
Methylene chloride |
4.297 |
6.659 |
-2.363 |
C5H12 |
Propane, 2,2-dimethyl- |
7.893 |
10.240 |
-2.346 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.384 |
13.729 |
-2.345 |
C2H3Br |
vinyl bromide |
5.271 |
7.590 |
-2.319 |
C2H3Br |
vinyl bromide |
5.271 |
7.590 |
-2.319 |
CFCl3 |
Trichloromonofluoromethane |
5.937 |
8.249 |
-2.313 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.718 |
8.030 |
-2.313 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.718 |
8.030 |
-2.313 |
C6H12 |
hex-1-ene |
9.369 |
11.650 |
-2.281 |
C6H12 |
hex-1-ene |
9.369 |
11.650 |
-2.281 |
Si2H6 |
disilane |
7.148 |
9.410 |
-2.262 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.902 |
8.150 |
-2.248 |
C6H5Cl |
chlorobenzene |
9.644 |
11.861 |
-2.217 |
C6H5OH |
phenol |
8.693 |
10.909 |
-2.216 |
C7H16 |
heptane |
11.168 |
13.371 |
-2.202 |
C6H5NH2 |
aniline |
9.382 |
11.581 |
-2.198 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.963 |
8.161 |
-2.198 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.963 |
8.161 |
-2.198 |
C6H10 |
1-Hexyne |
8.712 |
10.900 |
-2.189 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.817 |
8.000 |
-2.184 |
C12H10 |
biphenyl |
17.475 |
19.640 |
-2.165 |
C6H12 |
Cyclohexane |
8.836 |
11.000 |
-2.164 |
BeH2 |
beryllium dihydride |
2.192 |
4.340 |
-2.148 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.737 |
9.879 |
-2.142 |
CHFCl2 |
fluorodichloromethane |
4.472 |
6.611 |
-2.138 |
CHFCl2 |
fluorodichloromethane |
4.472 |
6.611 |
-2.138 |
C10H16 |
adamantane |
13.797 |
15.930 |
-2.132 |
C6H5F |
Fluorobenzene |
8.083 |
10.200 |
-2.117 |
C2H3Cl |
Ethene, chloro- |
4.297 |
6.410 |
-2.114 |
C2H3Cl |
Ethene, chloro- |
4.297 |
6.410 |
-2.114 |
C6H5CH3 |
toluene |
9.776 |
11.861 |
-2.084 |
C5H5N |
Pyridine |
7.411 |
9.493 |
-2.083 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.756 |
7.830 |
-2.074 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.756 |
7.830 |
-2.074 |
C6H12 |
Cyclohexane |
8.946 |
11.000 |
-2.054 |
C6H14 |
Hexane |
9.578 |
11.630 |
-2.051 |
C5H12O |
Propane, 1-ethoxy- |
8.635 |
10.680 |
-2.045 |
C6H4O2 |
parabenzoquinone |
9.194 |
11.229 |
-2.035 |
C6H10O |
cyclohexanone |
9.037 |
11.061 |
-2.024 |
C5H10 |
2-Pentene, (E)- |
7.820 |
9.839 |
-2.019 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.991 |
8.000 |
-2.009 |
CH3CH2Cl |
Ethyl chloride |
4.583 |
6.590 |
-2.007 |
CH3CH2Cl |
Ethyl chloride |
4.583 |
6.590 |
-2.006 |
CH3SCH3 |
Dimethyl sulfide |
5.548 |
7.550 |
-2.002 |
CH3SCH3 |
Dimethyl sulfide |
5.549 |
7.550 |
-2.001 |
C2H6O2S |
Dimethyl sulfone |
6.411 |
8.401 |
-1.989 |
CCl2O |
Phosgene |
4.802 |
6.790 |
-1.987 |
CCl2O |
Phosgene |
4.803 |
6.790 |
-1.987 |
C6H6 |
Benzene |
7.993 |
9.959 |
-1.966 |
C6H6 |
Benzene |
7.993 |
9.959 |
-1.966 |
C4H5N |
Pyrrole |
5.976 |
7.940 |
-1.964 |
C5H10O |
3-Pentanone |
7.980 |
9.930 |
-1.950 |
CH3CH2SH |
ethanethiol |
5.461 |
7.380 |
-1.918 |
CH3CH2SH |
ethanethiol |
5.462 |
7.380 |
-1.918 |
C5H10O |
2-Pentanone |
8.025 |
9.930 |
-1.905 |
Cl2 |
Chlorine diatomic |
2.706 |
4.610 |
-1.904 |
CHCCH2CH3 |
1-Butyne |
5.507 |
7.410 |
-1.903 |
C5H11N |
Piperidine |
8.424 |
10.320 |
-1.895 |
CH3CH2CH2CN |
Butanenitrile |
6.507 |
8.400 |
-1.893 |
C2H4S |
Thiirane |
5.024 |
6.910 |
-1.886 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.614 |
6.499 |
-1.886 |
C2H4S |
Thiirane |
5.024 |
6.910 |
-1.886 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.884 |
7.769 |
-1.886 |
CH3CH2SH |
ethanethiol |
5.494 |
7.380 |
-1.886 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.884 |
7.769 |
-1.885 |
C2H8N2 |
Ethylenediamine |
5.319 |
7.200 |
-1.881 |
C5H12 |
Pentane |
8.000 |
9.879 |
-1.880 |
CH2CHCH2CH2CH3 |
1-pentene |
7.770 |
9.650 |
-1.879 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.638 |
6.499 |
-1.862 |
C4H10O |
Methyl propyl ether |
7.013 |
8.860 |
-1.847 |
C5H11N |
Piperidine |
8.475 |
10.320 |
-1.845 |
P |
Phosphorus atom |
1.789 |
3.630 |
-1.841 |
C6H5NO2 |
Nitrobenzene |
10.435 |
12.259 |
-1.825 |
NH2CH2CH2CH3 |
1-Propanamine |
5.878 |
7.700 |
-1.822 |
NH2CH2CH2CH3 |
1-Propanamine |
5.878 |
7.700 |
-1.822 |
CH2ClCH2OH |
2-Chloroethanol |
5.067 |
6.880 |
-1.813 |
CF2Cl2 |
difluorodichloromethane |
4.562 |
6.370 |
-1.808 |
CF2Cl2 |
difluorodichloromethane |
4.563 |
6.370 |
-1.807 |
CF2Cl2 |
difluorodichloromethane |
4.564 |
6.370 |
-1.807 |
C4H4O |
Furan |
5.424 |
7.230 |
-1.806 |
C4H4O |
Furan |
5.425 |
7.230 |
-1.805 |
C5H10 |
Cyclopentane |
7.370 |
9.170 |
-1.800 |
C5H8O |
Cyclopentanone |
7.463 |
9.250 |
-1.787 |
BrCN |
Cyanogen bromide |
4.080 |
5.824 |
-1.744 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.227 |
7.969 |
-1.742 |
CH3COCH2CH3 |
2-Butanone |
6.460 |
8.190 |
-1.730 |
Br2 |
Bromine diatomic |
4.710 |
6.431 |
-1.721 |
C2H5Br |
Ethyl bromide |
5.561 |
7.280 |
-1.719 |
C2H5Br |
Ethyl bromide |
5.561 |
7.280 |
-1.719 |
CHOCHCHCH3 |
2-Butenal |
6.784 |
8.500 |
-1.715 |
H2Se |
Hydrogen selenide |
3.056 |
4.770 |
-1.714 |
H2Se |
Hydrogen selenide |
3.056 |
4.770 |
-1.714 |
CH3Br |
methyl bromide |
3.905 |
5.610 |
-1.705 |
CH3Br |
methyl bromide |
3.906 |
5.610 |
-1.704 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.180 |
7.880 |
-1.701 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.180 |
7.880 |
-1.700 |
CH3CCCH3 |
2-Butyne |
5.783 |
7.480 |
-1.697 |
C2H5SC2H5 |
Diethyl sulfide |
8.859 |
10.549 |
-1.690 |
C4H10O |
2-Butanol, (.+/-.)- |
6.883 |
8.570 |
-1.686 |
C3H8O2 |
Methane, dimethoxy- |
6.014 |
7.700 |
-1.686 |
C4H4S |
Thiophene |
7.329 |
9.010 |
-1.681 |
P4 |
Phosphorus tetramer |
11.908 |
13.589 |
-1.680 |
CHOCH2CH2CH3 |
Butanal |
6.513 |
8.180 |
-1.667 |
C4H2 |
Diacetylene |
5.145 |
6.811 |
-1.665 |
C4H6O2 |
2,3-Butanedione |
6.536 |
8.201 |
-1.664 |
C3H4N2 |
1H-Imidazole |
5.427 |
7.090 |
-1.662 |
C4H10O |
Ethoxy ethane |
7.071 |
8.730 |
-1.658 |
CH3CCH |
propyne |
3.892 |
5.550 |
-1.658 |
CH3CCH |
propyne |
3.893 |
5.550 |
-1.657 |
C4H10O |
Ethoxy ethane |
7.073 |
8.730 |
-1.657 |
CH2CHCH2CH3 |
1-Butene |
6.174 |
7.830 |
-1.656 |
CH2CHCH2CH3 |
1-Butene |
6.174 |
7.830 |
-1.656 |
C6H5CN |
phenyl cyanide |
10.339 |
11.981 |
-1.641 |
C4H10O |
1-Butanol |
6.929 |
8.570 |
-1.641 |
C4H10O |
1-Butanol |
6.929 |
8.570 |
-1.641 |
CH2CHCHO |
Acrolein |
4.748 |
6.379 |
-1.631 |
CH3CH2CH2CH3 |
Butane |
6.390 |
8.020 |
-1.629 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.976 |
9.591 |
-1.615 |
C3H8O3 |
1,2,3-Propanetriol |
6.246 |
7.860 |
-1.614 |
C3H7NO |
dimethylformamide |
6.200 |
7.809 |
-1.609 |
CH3CH(CH3)CH3 |
Isobutane |
6.404 |
8.009 |
-1.605 |
CH3CH(CH3)CH3 |
Isobutane |
6.404 |
8.009 |
-1.605 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.461 |
8.049 |
-1.588 |
CH3CH2CH2CH3 |
Butane |
6.438 |
8.020 |
-1.582 |
CH3CH2COOH |
Propanoic Acid |
5.390 |
6.960 |
-1.570 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.315 |
7.880 |
-1.565 |
C4H8O2 |
Ethyl acetate |
7.060 |
8.620 |
-1.560 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.459 |
8.000 |
-1.541 |
SiH4 |
Silane |
3.249 |
4.777 |
-1.528 |
SiH4 |
Silane |
3.249 |
4.777 |
-1.528 |
SiH4 |
Silane |
3.249 |
4.777 |
-1.528 |
AsH3 |
Arsine |
3.943 |
5.468 |
-1.525 |
CH3CH2NH2 |
Ethylamine |
4.349 |
5.870 |
-1.521 |
CH3CH2NH2 |
Ethylamine |
4.351 |
5.870 |
-1.519 |
N2O4 |
Dinitrogen tetroxide |
4.989 |
6.495 |
-1.506 |
C4H8O2 |
1,4-Dioxane |
6.933 |
8.430 |
-1.497 |
C4H5N |
(E)-2-Butenenitrile |
6.707 |
8.201 |
-1.494 |
CH2CHCHO |
Acrolein |
4.892 |
6.379 |
-1.487 |
CH2CHCHO |
Acrolein |
4.892 |
6.379 |
-1.487 |
CH2CHCHO |
Acrolein |
4.893 |
6.379 |
-1.486 |
H2S |
Hydrogen sulfide |
2.148 |
3.631 |
-1.483 |
H2S |
Hydrogen sulfide |
2.148 |
3.631 |
-1.482 |
H2S |
Hydrogen sulfide |
2.149 |
3.631 |
-1.481 |
CF3Br |
Bromotrifluoromethane |
4.171 |
5.650 |
-1.479 |
CH3Cl |
Methyl chloride |
2.949 |
4.416 |
-1.467 |
CH3Cl |
Methyl chloride |
2.950 |
4.416 |
-1.466 |
CH3Cl |
Methyl chloride |
2.951 |
4.416 |
-1.465 |
C3H7ONO |
Propyl nitrite |
7.044 |
8.500 |
-1.456 |
PF3 |
Phosphorus trifluoride |
2.961 |
4.414 |
-1.453 |
PF3 |
Phosphorus trifluoride |
2.961 |
4.414 |
-1.453 |
C3F8 |
perfluoropropane |
5.074 |
6.525 |
-1.451 |
CF3Cl |
Methane, chlorotrifluoro- |
3.226 |
4.650 |
-1.424 |
CF3Cl |
Methane, chlorotrifluoro- |
3.227 |
4.650 |
-1.423 |
HBr |
hydrogen bromide |
2.198 |
3.616 |
-1.418 |
HBr |
hydrogen bromide |
2.198 |
3.616 |
-1.418 |
CH2CHCH3 |
Propene |
4.572 |
5.990 |
-1.418 |
CH2CHCH3 |
Propene |
4.572 |
5.990 |
-1.417 |
CH2FCl |
fluorochloromethane |
3.092 |
4.509 |
-1.417 |
CH2FCl |
fluorochloromethane |
3.092 |
4.509 |
-1.417 |
CH2CHCH3 |
Propene |
4.573 |
5.990 |
-1.417 |
C2H6O2 |
1,2-Ethanediol |
4.295 |
5.710 |
-1.415 |
CH3CH2CHO |
Propanal |
4.962 |
6.350 |
-1.388 |
CH3CH2CHO |
Propanal |
4.962 |
6.350 |
-1.388 |
C2H2 |
Acetylene |
2.120 |
3.487 |
-1.367 |
CH3COOCH3 |
methyl acetate |
5.447 |
6.811 |
-1.364 |
OCS |
Carbonyl sulfide |
3.730 |
5.090 |
-1.360 |
OCS |
Carbonyl sulfide |
3.731 |
5.090 |
-1.359 |
OCS |
Carbonyl sulfide |
3.731 |
5.090 |
-1.359 |
HCOOC2H5 |
Ethyl formate |
5.526 |
6.880 |
-1.355 |
CH2CO |
Ketene |
3.053 |
4.400 |
-1.347 |
CH2CO |
Ketene |
3.053 |
4.400 |
-1.347 |
CH2CO |
Ketene |
3.054 |
4.400 |
-1.346 |
CH3SH |
Methanethiol |
3.855 |
5.186 |
-1.332 |
CH3SH |
Methanethiol |
3.855 |
5.186 |
-1.332 |
CH3SH |
Methanethiol |
3.855 |
5.186 |
-1.331 |
C2H5CN |
ethyl cyanide |
4.919 |
6.240 |
-1.321 |
C2H5CN |
ethyl cyanide |
4.920 |
6.240 |
-1.321 |
CH3COCH3 |
Acetone |
4.958 |
6.270 |
-1.311 |
CH3COCH3 |
Acetone |
4.959 |
6.270 |
-1.311 |
C3H7OH |
1-Propanol |
5.365 |
6.670 |
-1.305 |
C3H6 |
Cyclopropane |
4.338 |
5.640 |
-1.302 |
C3H6 |
Cyclopropane |
4.338 |
5.640 |
-1.302 |
C3H7OH |
1-Propanol |
5.374 |
6.670 |
-1.296 |
C3H7OH |
1-Propanol |
5.374 |
6.670 |
-1.295 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.376 |
6.670 |
-1.294 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.376 |
6.670 |
-1.294 |
C3H6O3 |
1,3,5-Trioxane |
5.726 |
7.020 |
-1.294 |
CH3OCH3 |
Dimethyl ether |
3.872 |
5.160 |
-1.288 |
CH3OCH3 |
Dimethyl ether |
3.872 |
5.160 |
-1.287 |
CH3OCH3 |
Dimethyl ether |
3.873 |
5.160 |
-1.287 |
C2H4 |
Ethylene |
2.906 |
4.188 |
-1.281 |
C2H4 |
Ethylene |
2.907 |
4.188 |
-1.281 |
CH3CONH2 |
Acetamide |
4.389 |
5.670 |
-1.281 |
CH3CONH2 |
Acetamide |
4.389 |
5.670 |
-1.281 |
HCl |
Hydrogen chloride |
1.251 |
2.515 |
-1.264 |
HCl |
Hydrogen chloride |
1.251 |
2.515 |
-1.264 |
HCl |
Hydrogen chloride |
1.251 |
2.515 |
-1.263 |
CH3CH2OH |
Ethanol |
3.853 |
5.112 |
-1.260 |
CH3CH2OH |
Ethanol |
3.853 |
5.112 |
-1.259 |
CH3COOH |
Acetic acid |
3.890 |
5.149 |
-1.259 |
CH3COOH |
Acetic acid |
3.891 |
5.149 |
-1.259 |
CH3CH2OH |
Ethanol |
3.854 |
5.112 |
-1.259 |
CHF2Cl |
difluorochloromethane |
3.186 |
4.440 |
-1.253 |
SeF6 |
Selenium hexafluoride |
4.077 |
5.320 |
-1.243 |
N2H4 |
Hydrazine |
2.220 |
3.460 |
-1.240 |
N2H4 |
Hydrazine |
2.220 |
3.460 |
-1.240 |
PH3 |
Phosphine |
3.005 |
4.237 |
-1.231 |
CH2CCH2 |
allene |
4.459 |
5.690 |
-1.231 |
PH3 |
Phosphine |
3.006 |
4.237 |
-1.231 |
PH3 |
Phosphine |
3.006 |
4.237 |
-1.231 |
CH2CCH2 |
allene |
4.459 |
5.690 |
-1.231 |
C2N2 |
Cyanogen |
3.814 |
5.015 |
-1.201 |
O3 |
Ozone |
1.910 |
3.079 |
-1.169 |
CHONH2 |
formamide |
2.933 |
4.080 |
-1.146 |
CHONH2 |
formamide |
2.933 |
4.080 |
-1.146 |
CHONH2 |
formamide |
2.935 |
4.080 |
-1.145 |
CHONH2 |
formamide |
2.935 |
4.080 |
-1.145 |
C2F6 |
hexafluoroethane |
3.532 |
4.668 |
-1.136 |
CF3CHF2 |
pentafluoroethane |
3.490 |
4.623 |
-1.134 |
CH3OCHO |
methyl formate |
3.917 |
5.050 |
-1.133 |
CH3OCHO |
methyl formate |
3.917 |
5.050 |
-1.133 |
N(CH3)3 |
Trimethylamine |
5.950 |
7.076 |
-1.126 |
N(CH3)3 |
Trimethylamine |
5.950 |
7.076 |
-1.125 |
CH3COCH3 |
Acetone |
5.146 |
6.270 |
-1.123 |
CH3NO2 |
Methane, nitro- |
3.690 |
4.800 |
-1.110 |
CH3NO2 |
Methane, nitro- |
3.690 |
4.800 |
-1.109 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.448 |
4.549 |
-1.101 |
C2H4O |
Ethylene oxide |
3.351 |
4.431 |
-1.079 |
C2H4O |
Ethylene oxide |
3.352 |
4.431 |
-1.078 |
C2H4O |
Ethylene oxide |
3.352 |
4.431 |
-1.078 |
B |
Boron atom |
1.953 |
3.030 |
-1.077 |
CH3NHCH3 |
Dimethylamine |
4.378 |
5.447 |
-1.069 |
CH3NHCH3 |
Dimethylamine |
4.378 |
5.447 |
-1.069 |
Ar |
Argon atom |
0.601 |
1.664 |
-1.063 |
B2H6 |
Diborane |
4.065 |
5.115 |
-1.051 |
B2H6 |
Diborane |
4.065 |
5.115 |
-1.051 |
B2H6 |
Diborane |
4.065 |
5.115 |
-1.050 |
C3H8 |
Propane |
4.890 |
5.921 |
-1.032 |
C3H8 |
Propane |
4.890 |
5.921 |
-1.031 |
C3H8 |
Propane |
4.892 |
5.921 |
-1.030 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.397 |
4.400 |
-1.003 |
CH3NH2 |
methyl amine |
2.782 |
3.754 |
-0.971 |
CH3NH2 |
methyl amine |
2.782 |
3.754 |
-0.971 |
CH3NH2 |
methyl amine |
2.782 |
3.754 |
-0.971 |
SF6 |
Sulfur Hexafluoride |
3.527 |
4.490 |
-0.963 |
SO2 |
Sulfur dioxide |
2.926 |
3.882 |
-0.956 |
SO2 |
Sulfur dioxide |
2.927 |
3.882 |
-0.956 |
SO2 |
Sulfur dioxide |
2.927 |
3.882 |
-0.955 |
GeF4 |
Germanium tetrafluoride |
3.100 |
4.050 |
-0.950 |
CH3CN |
Acetonitrile |
3.360 |
4.280 |
-0.920 |
CH3CN |
Acetonitrile |
3.360 |
4.280 |
-0.919 |
CH3CN |
Acetonitrile |
3.360 |
4.280 |
-0.919 |
NO2 |
Nitrogen dioxide |
1.994 |
2.910 |
-0.916 |
NO2 |
Nitrogen dioxide |
1.994 |
2.910 |
-0.916 |
NO2 |
Nitrogen dioxide |
1.995 |
2.910 |
-0.916 |
CH3OH |
Methyl alcohol |
2.296 |
3.210 |
-0.914 |
CH3OH |
Methyl alcohol |
2.296 |
3.210 |
-0.914 |
HCOOH |
Formic acid |
2.411 |
3.319 |
-0.909 |
HCOOH |
Formic acid |
2.411 |
3.319 |
-0.909 |
HCOOH |
Formic acid |
2.411 |
3.319 |
-0.909 |
C3F6 |
hexafluoropropene |
4.933 |
5.838 |
-0.906 |
NH3 |
Ammonia |
1.211 |
2.103 |
-0.892 |
NH3 |
Ammonia |
1.211 |
2.103 |
-0.892 |
NH3 |
Ammonia |
1.212 |
2.103 |
-0.891 |
C5H8 |
Spiropentane |
7.162 |
8.049 |
-0.887 |
C2H6 |
Ethane |
3.357 |
4.226 |
-0.869 |
C2H6 |
Ethane |
3.357 |
4.226 |
-0.869 |
C2H6 |
Ethane |
3.357 |
4.226 |
-0.869 |
SO3 |
Sulfur trioxide |
3.433 |
4.297 |
-0.865 |
SO3 |
Sulfur trioxide |
3.433 |
4.297 |
-0.864 |
HCN |
Hydrogen cyanide |
1.732 |
2.593 |
-0.861 |
HCN |
Hydrogen cyanide |
1.732 |
2.593 |
-0.861 |
HCN |
Hydrogen cyanide |
1.732 |
2.593 |
-0.861 |
HCOOH |
Formic acid |
2.460 |
3.319 |
-0.859 |
C5H12 |
Butane, 2-methyl- |
7.921 |
8.770 |
-0.848 |
SiF4 |
Silicon tetrafluoride |
2.473 |
3.319 |
-0.847 |
H2CO |
Formaldehyde |
1.923 |
2.770 |
-0.846 |
H2CO |
Formaldehyde |
1.923 |
2.770 |
-0.846 |
H2CO |
Formaldehyde |
1.925 |
2.770 |
-0.845 |
CH2F2 |
Methane, difluoro- |
1.923 |
2.761 |
-0.838 |
CH2F2 |
Methane, difluoro- |
1.924 |
2.761 |
-0.837 |
CH2F2 |
Methane, difluoro- |
1.924 |
2.761 |
-0.837 |
CHF3 |
Methane, trifluoro- |
1.968 |
2.801 |
-0.833 |
CHF3 |
Methane, trifluoro- |
1.968 |
2.801 |
-0.833 |
CHF3 |
Methane, trifluoro- |
1.969 |
2.801 |
-0.832 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
N2O |
Nitrous oxide |
2.172 |
2.998 |
-0.826 |
C3H2N2 |
Malononitrile |
4.967 |
5.790 |
-0.822 |
NF3 |
Nitrogen trifluoride |
1.988 |
2.810 |
-0.822 |
NF3 |
Nitrogen trifluoride |
1.988 |
2.810 |
-0.822 |
NF3 |
Nitrogen trifluoride |
1.988 |
2.810 |
-0.821 |
CF4 |
Carbon tetrafluoride |
2.004 |
2.824 |
-0.820 |
C6F6 |
hexafluorobenzene |
8.768 |
9.580 |
-0.812 |
CH3CHO |
Acetaldehyde |
3.481 |
4.278 |
-0.797 |
CH3CHO |
Acetaldehyde |
3.481 |
4.278 |
-0.797 |
CH3CHO |
Acetaldehyde |
3.481 |
4.278 |
-0.797 |
C |
Carbon atom |
0.971 |
1.760 |
-0.789 |
C2H5F |
fluoroethane |
3.399 |
4.164 |
-0.765 |
C2H5F |
fluoroethane |
3.399 |
4.164 |
-0.765 |
BF3 |
Borane, trifluoro- |
1.674 |
2.420 |
-0.746 |
H2O |
Water |
0.761 |
1.501 |
-0.740 |
H2O |
Water |
0.761 |
1.501 |
-0.740 |
H2O |
Water |
0.761 |
1.501 |
-0.740 |
PF5 |
Phosphorus pentafluoride |
2.932 |
3.650 |
-0.718 |
PF5 |
Phosphorus pentafluoride |
2.932 |
3.650 |
-0.718 |
CH3F |
Methyl fluoride |
1.875 |
2.540 |
-0.665 |
CH3F |
Methyl fluoride |
1.875 |
2.540 |
-0.665 |
CH3F |
Methyl fluoride |
1.876 |
2.540 |
-0.664 |
CH4 |
Methane |
1.813 |
2.448 |
-0.635 |
CH4 |
Methane |
1.814 |
2.448 |
-0.634 |
GeH4 |
Germane |
4.138 |
4.770 |
-0.632 |
GeH4 |
Germane |
4.139 |
4.770 |
-0.631 |
CO2 |
Carbon dioxide |
1.892 |
2.507 |
-0.615 |
CO2 |
Carbon dioxide |
1.892 |
2.507 |
-0.615 |
O2 |
Oxygen diatomic |
0.962 |
1.562 |
-0.600 |
B3N3H6 |
borazine |
7.412 |
8.000 |
-0.589 |
FCN |
Cyanogen fluoride |
1.962 |
2.550 |
-0.588 |
FCN |
Cyanogen fluoride |
1.962 |
2.550 |
-0.588 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.567 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.567 |
O2 |
Oxygen diatomic |
1.025 |
1.562 |
-0.537 |
O2 |
Oxygen diatomic |
1.025 |
1.562 |
-0.537 |
CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
N |
Nitrogen atom |
0.587 |
1.100 |
-0.513 |
O |
Oxygen atom |
0.350 |
0.802 |
-0.452 |
N2 |
Nitrogen diatomic |
1.264 |
1.710 |
-0.446 |
N2 |
Nitrogen diatomic |
1.264 |
1.710 |
-0.446 |
N2 |
Nitrogen diatomic |
1.264 |
1.710 |
-0.446 |
Be |
Beryllium atom |
5.174 |
5.600 |
-0.426 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
HF |
Hydrogen fluoride |
0.419 |
0.800 |
-0.381 |
F2 |
Fluorine diatomic |
0.784 |
1.160 |
-0.377 |
C10H8 |
Azulene |
15.985 |
15.520 |
0.465 |
MgO |
magnesium oxide |
6.213 |
1.750 |
4.463 |
CaO |
Calcium monoxide |
9.202 |
2.841 |
6.362 |