species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.141 |
|
|
C60 |
Buckminsterfullerene |
59.467 |
79.000 |
-19.533 |
C24H12 |
Coronene |
33.222 |
42.499 |
-9.277 |
C16H10 |
Pyrene |
21.810 |
29.720 |
-7.910 |
C14H10 |
Anthracene |
19.654 |
26.700 |
-7.046 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
11.871 |
17.886 |
-6.015 |
C6H5Br |
bromobenzene |
8.936 |
14.700 |
-5.764 |
TiCl4 |
Titanium tetrachloride |
9.289 |
15.001 |
-5.711 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.151 |
12.499 |
-5.349 |
CHBr3 |
bromoform |
6.638 |
11.840 |
-5.202 |
SiH3Cl |
chlorosilane |
4.069 |
9.113 |
-5.044 |
SiH3Cl |
chlorosilane |
4.070 |
9.113 |
-5.043 |
BBr3 |
Boron tribromide |
6.480 |
11.351 |
-4.871 |
C10H8 |
naphthalene |
12.725 |
17.400 |
-4.675 |
C10H8 |
naphthalene |
12.725 |
17.400 |
-4.675 |
ClF3 |
Chlorine trifluoride |
2.827 |
7.483 |
-4.656 |
C12H10 |
biphenyl |
15.244 |
19.640 |
-4.396 |
GeCl4 |
Germanium Tetrachloride |
8.114 |
12.490 |
-4.377 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.682 |
10.000 |
-4.318 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.386 |
15.610 |
-4.224 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.790 |
10.000 |
-4.209 |
C10H22 |
Decane |
14.931 |
19.100 |
-4.169 |
CSe2 |
Carbon diselenide |
7.137 |
11.269 |
-4.133 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.279 |
11.301 |
-4.021 |
C6H5CHCH2 |
Styrene |
10.408 |
14.409 |
-4.002 |
C6H5CHO |
benzaldehyde |
8.855 |
12.800 |
-3.945 |
C9H20 |
Nonane |
13.431 |
17.370 |
-3.939 |
BCl3 |
Borane, trichloro- |
4.777 |
8.700 |
-3.922 |
BCl3 |
Borane, trichloro- |
4.777 |
8.700 |
-3.922 |
CH2Br2 |
dibromomethane |
4.760 |
8.680 |
-3.920 |
CH2Br2 |
dibromomethane |
4.760 |
8.680 |
-3.920 |
C6H5OCH3 |
Anisole |
9.186 |
13.100 |
-3.914 |
PBr3 |
Phosphorus tribromide |
10.553 |
14.380 |
-3.827 |
C6H4Cl2 |
1,3-dichlorobenzene |
9.960 |
13.729 |
-3.769 |
C5H12O |
1-Pentanol |
7.824 |
11.581 |
-3.757 |
CCl3CHO |
trichloroacetaldehyde |
6.820 |
10.500 |
-3.681 |
C6H15N |
triethylamine |
9.715 |
13.380 |
-3.665 |
SiCl4 |
Silane, tetrachloro- |
7.640 |
11.269 |
-3.629 |
ClF3 |
Chlorine trifluoride |
3.885 |
7.483 |
-3.598 |
HI |
Hydrogen iodide |
1.922 |
5.453 |
-3.531 |
HI |
Hydrogen iodide |
1.922 |
5.453 |
-3.531 |
Xe |
Xenon atom |
0.486 |
4.005 |
-3.519 |
C6H5NH2 |
aniline |
8.106 |
11.581 |
-3.475 |
CH3CHBrCH3 |
i-propyl bromide |
6.127 |
9.600 |
-3.473 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
6.815 |
10.260 |
-3.446 |
CH2CHCHCH2 |
1,3-Butadiene |
5.476 |
8.881 |
-3.405 |
C6H5OH |
phenol |
7.543 |
10.909 |
-3.366 |
C6H5Cl |
chlorobenzene |
8.498 |
11.861 |
-3.363 |
CH3I |
methyl iodide |
3.995 |
7.325 |
-3.329 |
CH3I |
methyl iodide |
3.995 |
7.325 |
-3.329 |
C2H3Br |
vinyl bromide |
4.266 |
7.590 |
-3.324 |
C8H18 |
Octane |
11.936 |
15.239 |
-3.303 |
Cl2CS |
Thiophosgene |
6.272 |
9.573 |
-3.301 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
6.857 |
10.120 |
-3.262 |
CCl4 |
Carbon tetrachloride |
6.769 |
10.002 |
-3.234 |
CCl4 |
Carbon tetrachloride |
6.769 |
10.002 |
-3.234 |
CHClCCl2 |
Trichloroethylene |
6.521 |
9.751 |
-3.230 |
C5H11Cl |
Pentane, 1-chloro- |
8.781 |
12.000 |
-3.219 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.204 |
8.401 |
-3.197 |
C6H5F |
Fluorobenzene |
7.023 |
10.200 |
-3.177 |
CS2 |
Carbon disulfide |
5.662 |
8.749 |
-3.086 |
CS2 |
Carbon disulfide |
5.662 |
8.749 |
-3.086 |
HCCCl |
Chloroacetylene |
3.006 |
6.070 |
-3.063 |
C6H4O2 |
parabenzoquinone |
8.193 |
11.229 |
-3.036 |
C10H16 |
adamantane |
12.899 |
15.930 |
-3.030 |
AsCl3 |
Arsenous trichloride |
8.354 |
11.370 |
-3.016 |
C5H5N |
Pyridine |
6.500 |
9.493 |
-2.993 |
BrCN |
Cyanogen bromide |
2.832 |
5.824 |
-2.992 |
BrCN |
Cyanogen bromide |
2.832 |
5.824 |
-2.992 |
C3F8 |
perfluoropropane |
3.535 |
6.525 |
-2.990 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.049 |
8.030 |
-2.981 |
C6H5CN |
phenyl cyanide |
9.001 |
11.981 |
-2.979 |
CH2CHCHCH2 |
1,3-Butadiene |
5.944 |
8.881 |
-2.936 |
C7H16 |
heptane |
10.446 |
13.371 |
-2.925 |
C6H10 |
1-Hexyne |
7.988 |
10.900 |
-2.913 |
C3H7OC3H7 |
di-n-propyl ether |
9.308 |
12.219 |
-2.911 |
C5H12 |
Propane, 2,2-dimethyl- |
7.330 |
10.240 |
-2.909 |
CH3CH2CH2Br |
n-propyl bromide |
6.164 |
9.070 |
-2.906 |
C6H12 |
hex-1-ene |
8.749 |
11.650 |
-2.902 |
CFCl3 |
Trichloromonofluoromethane |
5.360 |
8.249 |
-2.889 |
CF3Br |
Bromotrifluoromethane |
2.762 |
5.650 |
-2.888 |
CF3Br |
Bromotrifluoromethane |
2.762 |
5.650 |
-2.888 |
Br2 |
Bromine diatomic |
3.589 |
6.431 |
-2.843 |
Br2 |
Bromine diatomic |
3.589 |
6.431 |
-2.843 |
C6H6 |
Benzene |
7.117 |
9.959 |
-2.842 |
C6H6 |
Benzene |
7.117 |
9.959 |
-2.842 |
CHCl3 |
Chloroform |
5.315 |
8.129 |
-2.814 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.337 |
8.150 |
-2.814 |
CHCl3 |
Chloroform |
5.316 |
8.129 |
-2.813 |
C3H7OC3H7 |
di-n-propyl ether |
9.430 |
12.219 |
-2.790 |
C6H10O |
cyclohexanone |
8.280 |
11.061 |
-2.781 |
C5H12O |
Propane, 1-ethoxy- |
7.952 |
10.680 |
-2.728 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.154 |
9.879 |
-2.726 |
C4H5N |
Pyrrole |
5.216 |
7.940 |
-2.723 |
C4H5N |
Pyrrole |
5.216 |
7.940 |
-2.723 |
C5H10O |
3-Pentanone |
7.225 |
9.930 |
-2.705 |
C5H10O |
3-Pentanone |
7.225 |
9.930 |
-2.705 |
NaLi |
lithium sodium |
37.312 |
39.999 |
-2.687 |
NaLi |
lithium sodium |
37.312 |
39.999 |
-2.687 |
C6H12 |
Cyclohexane |
8.317 |
11.000 |
-2.683 |
CH2Cl2 |
Methylene chloride |
3.977 |
6.659 |
-2.682 |
CH2Cl2 |
Methylene chloride |
3.978 |
6.659 |
-2.681 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.150 |
7.830 |
-2.680 |
SeF6 |
Selenium hexafluoride |
2.645 |
5.320 |
-2.675 |
C6H14 |
Hexane |
8.964 |
11.630 |
-2.666 |
CHFCl2 |
fluorodichloromethane |
3.962 |
6.611 |
-2.649 |
C2H5Br |
Ethyl bromide |
4.633 |
7.280 |
-2.647 |
C2H5Br |
Ethyl bromide |
4.633 |
7.280 |
-2.647 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.515 |
8.161 |
-2.646 |
C2H8N2 |
Ethylenediamine |
4.559 |
7.200 |
-2.642 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.375 |
8.000 |
-2.625 |
C6F6 |
hexafluorobenzene |
6.956 |
9.580 |
-2.624 |
C6H12 |
Cyclohexane |
8.387 |
11.000 |
-2.613 |
C5H11N |
Piperidine |
7.723 |
10.320 |
-2.597 |
C3H8O2 |
Methane, dimethoxy- |
5.120 |
7.700 |
-2.579 |
CCl2O |
Phosgene |
4.222 |
6.790 |
-2.568 |
C5H10 |
2-Pentene, (E)- |
7.274 |
9.839 |
-2.566 |
N2O4 |
Dinitrogen tetroxide |
3.934 |
6.495 |
-2.561 |
N2O4 |
Dinitrogen tetroxide |
3.935 |
6.495 |
-2.560 |
C3H4N2 |
1H-Pyrazole |
4.676 |
7.230 |
-2.554 |
C5H11N |
Piperidine |
7.786 |
10.320 |
-2.533 |
CH3Br |
methyl bromide |
3.078 |
5.610 |
-2.532 |
CH3Br |
methyl bromide |
3.078 |
5.610 |
-2.532 |
C3H7NO |
dimethylformamide |
5.277 |
7.809 |
-2.532 |
C3H7NO |
dimethylformamide |
5.277 |
7.809 |
-2.532 |
C2H3Cl |
Ethene, chloro- |
3.893 |
6.410 |
-2.518 |
C4H4O |
Furan |
4.715 |
7.230 |
-2.514 |
C4H4O |
Furan |
4.716 |
7.230 |
-2.514 |
CH3CH2CH2CN |
Butanenitrile |
5.901 |
8.400 |
-2.499 |
C4H6O2 |
2,3-Butanedione |
5.702 |
8.201 |
-2.498 |
CF2Cl2 |
difluorodichloromethane |
3.877 |
6.370 |
-2.494 |
CF2Cl2 |
difluorodichloromethane |
3.877 |
6.370 |
-2.493 |
CH2CHCH2CH2CH3 |
1-pentene |
7.166 |
9.650 |
-2.484 |
C3H8O3 |
1,2,3-Propanetriol |
5.390 |
7.860 |
-2.470 |
CHOCHCHCH3 |
2-Butenal |
6.038 |
8.500 |
-2.462 |
C3H4N2 |
1H-Imidazole |
4.633 |
7.090 |
-2.457 |
C3H4N2 |
1H-Imidazole |
4.633 |
7.090 |
-2.457 |
HBr |
hydrogen bromide |
1.166 |
3.616 |
-2.450 |
HBr |
hydrogen bromide |
1.166 |
3.616 |
-2.450 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.326 |
7.769 |
-2.444 |
C4H4S |
Thiophene |
6.571 |
9.010 |
-2.438 |
C5H8O |
Cyclopentanone |
6.814 |
9.250 |
-2.436 |
C4H10O |
Methyl propyl ether |
6.429 |
8.860 |
-2.431 |
H2Se |
Hydrogen selenide |
2.341 |
4.770 |
-2.429 |
H2Se |
Hydrogen selenide |
2.341 |
4.770 |
-2.429 |
PCl3 |
Phosphorus trichloride |
8.212 |
10.634 |
-2.422 |
CHCCH2CH3 |
1-Butyne |
4.993 |
7.410 |
-2.417 |
C4H8O2 |
Ethyl acetate |
6.206 |
8.620 |
-2.414 |
C4H2 |
Diacetylene |
4.418 |
6.811 |
-2.392 |
C4H2 |
Diacetylene |
4.418 |
6.811 |
-2.392 |
NH2CH2CH2CH3 |
1-Propanamine |
5.308 |
7.700 |
-2.391 |
C5H12 |
Pentane |
7.489 |
9.879 |
-2.390 |
CH2CHCH2CH2CH3 |
1-pentene |
7.263 |
9.650 |
-2.387 |
C3H8O2 |
Methane, dimethoxy- |
5.329 |
7.700 |
-2.371 |
CH3COCH2CH3 |
2-Butanone |
5.820 |
8.190 |
-2.370 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.133 |
6.499 |
-2.366 |
BeH2 |
beryllium dihydride |
1.988 |
4.340 |
-2.352 |
BeH2 |
beryllium dihydride |
1.988 |
4.340 |
-2.352 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.244 |
9.591 |
-2.347 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.655 |
8.000 |
-2.345 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.155 |
6.499 |
-2.345 |
CHOCH2CH2CH3 |
Butanal |
5.858 |
8.180 |
-2.322 |
CH3CH2COOH |
Propanoic Acid |
4.640 |
6.960 |
-2.320 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
5.684 |
8.000 |
-2.316 |
C3H7ONO |
Propyl nitrite |
6.186 |
8.500 |
-2.314 |
CH3CCCH3 |
2-Butyne |
5.170 |
7.480 |
-2.311 |
C4H10O |
2-Butanol, (.+/-.)- |
6.259 |
8.570 |
-2.310 |
CH3CH2Cl |
Ethyl chloride |
4.280 |
6.590 |
-2.310 |
GeF4 |
Germanium tetrafluoride |
1.740 |
4.050 |
-2.309 |
GeF4 |
Germanium tetrafluoride |
1.740 |
4.050 |
-2.309 |
CH2ClCH2OH |
2-Chloroethanol |
4.602 |
6.880 |
-2.278 |
C2F6 |
hexafluoroethane |
2.392 |
4.668 |
-2.276 |
C4H10O |
Ethoxy ethane |
6.484 |
8.730 |
-2.245 |
C4H10O |
Ethoxy ethane |
6.484 |
8.730 |
-2.245 |
Si2H6 |
disilane |
7.166 |
9.410 |
-2.243 |
Si2H6 |
disilane |
7.166 |
9.410 |
-2.243 |
CH2CHCHO |
Acrolein |
4.149 |
6.379 |
-2.230 |
C4H8O2 |
1,4-Dioxane |
6.201 |
8.430 |
-2.230 |
PF3 |
Phosphorus trifluoride |
2.186 |
4.414 |
-2.229 |
C5H10 |
Cyclopentane |
6.947 |
9.170 |
-2.223 |
C5H10 |
Cyclopentane |
6.947 |
9.170 |
-2.223 |
C2H6O2S |
Dimethyl sulfone |
6.179 |
8.401 |
-2.222 |
C2H6O2S |
Dimethyl sulfone |
6.179 |
8.401 |
-2.222 |
CF3Cl |
Methane, chlorotrifluoro- |
2.439 |
4.650 |
-2.211 |
CF3Cl |
Methane, chlorotrifluoro- |
2.439 |
4.650 |
-2.211 |
C4H5N |
(E)-2-Butenenitrile |
5.990 |
8.201 |
-2.211 |
C4H10O |
1-Butanol |
6.361 |
8.570 |
-2.208 |
CH3CH2SH |
ethanethiol |
5.178 |
7.380 |
-2.202 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.852 |
8.049 |
-2.198 |
CH3CH2SH |
ethanethiol |
5.195 |
7.380 |
-2.184 |
CH3CH2SH |
ethanethiol |
5.196 |
7.380 |
-2.184 |
C3F6 |
hexafluoropropene |
3.658 |
5.838 |
-2.181 |
CH3SCH3 |
Dimethyl sulfide |
5.375 |
7.550 |
-2.175 |
CH3SCH3 |
Dimethyl sulfide |
5.376 |
7.550 |
-2.174 |
C3H7ONO |
Propyl nitrite |
6.328 |
8.500 |
-2.172 |
CF3CHF2 |
pentafluoroethane |
2.491 |
4.623 |
-2.132 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.753 |
7.880 |
-2.128 |
C3H6O3 |
1,3,5-Trioxane |
4.893 |
7.020 |
-2.126 |
C3H6O3 |
1,3,5-Trioxane |
4.893 |
7.020 |
-2.126 |
CH3COOCH3 |
methyl acetate |
4.702 |
6.811 |
-2.108 |
HCOOC2H5 |
Ethyl formate |
4.773 |
6.880 |
-2.107 |
CH3CCH |
propyne |
3.470 |
5.550 |
-2.080 |
CH3CCH |
propyne |
3.470 |
5.550 |
-2.080 |
CH2CHCH2CH3 |
1-Butene |
5.771 |
7.830 |
-2.060 |
CH2CHCH2CH3 |
1-Butene |
5.771 |
7.830 |
-2.060 |
AsH3 |
Arsine |
3.431 |
5.468 |
-2.037 |
AsH3 |
Arsine |
3.431 |
5.468 |
-2.037 |
CH3CH(CH3)CH3 |
Isobutane |
5.975 |
8.009 |
-2.034 |
CH3CH(CH3)CH3 |
Isobutane |
5.975 |
8.009 |
-2.034 |
CH2CHCHO |
Acrolein |
4.346 |
6.379 |
-2.033 |
CH2CHCHO |
Acrolein |
4.346 |
6.379 |
-2.033 |
CH3CH2CH2CH3 |
Butane |
5.987 |
8.020 |
-2.032 |
OCS |
Carbonyl sulfide |
3.059 |
5.090 |
-2.031 |
OCS |
Carbonyl sulfide |
3.059 |
5.090 |
-2.031 |
C2H5SC2H5 |
Diethyl sulfide |
8.524 |
10.549 |
-2.025 |
CH3CONH2 |
Acetamide |
3.647 |
5.670 |
-2.023 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.958 |
7.969 |
-2.012 |
CH3CHCHCH3 |
2-Butene, (E)- |
5.877 |
7.880 |
-2.003 |
C2H4S |
Thiirane |
4.916 |
6.910 |
-1.994 |
C2H4S |
Thiirane |
4.916 |
6.910 |
-1.994 |
CH3CH2CH2CH3 |
Butane |
6.032 |
8.020 |
-1.988 |
CH3CH2CH2CH3 |
Butane |
6.033 |
8.020 |
-1.987 |
CH3CH2NH2 |
Ethylamine |
3.896 |
5.870 |
-1.973 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.599 |
4.549 |
-1.950 |
C2H6O2 |
1,2-Ethanediol |
3.764 |
5.710 |
-1.946 |
CH3CH2CHO |
Propanal |
4.421 |
6.350 |
-1.928 |
CH3CH2CHO |
Propanal |
4.422 |
6.350 |
-1.928 |
CH3COOH |
Acetic acid |
3.247 |
5.149 |
-1.902 |
CHF2Cl |
difluorochloromethane |
2.600 |
4.440 |
-1.840 |
CH3COCH3 |
Acetone |
4.430 |
6.270 |
-1.839 |
CH3COCH3 |
Acetone |
4.431 |
6.270 |
-1.839 |
C2N2 |
Cyanogen |
3.182 |
5.015 |
-1.833 |
C2N2 |
Cyanogen |
3.182 |
5.015 |
-1.833 |
CH3CHOHCH3 |
Isopropyl alcohol |
4.843 |
6.670 |
-1.827 |
C2H5CN |
ethyl cyanide |
4.423 |
6.240 |
-1.817 |
CH2CO |
Ketene |
2.597 |
4.400 |
-1.803 |
CH2CO |
Ketene |
2.597 |
4.400 |
-1.802 |
CHONH2 |
formamide |
2.281 |
4.080 |
-1.799 |
CHONH2 |
formamide |
2.281 |
4.080 |
-1.799 |
CH2FCl |
fluorochloromethane |
2.712 |
4.509 |
-1.798 |
SiF4 |
Silicon tetrafluoride |
1.523 |
3.319 |
-1.796 |
CH3OCHO |
methyl formate |
3.271 |
5.050 |
-1.780 |
P |
Phosphorus atom |
1.852 |
3.630 |
-1.778 |
C3H7OH |
1-Propanol |
4.892 |
6.670 |
-1.778 |
SF6 |
Sulfur Hexafluoride |
2.712 |
4.490 |
-1.778 |
SF6 |
Sulfur Hexafluoride |
2.712 |
4.490 |
-1.778 |
C3H7OH |
1-Propanol |
4.908 |
6.670 |
-1.761 |
C3H5Cl |
1-Propene, 3-chloro- |
5.651 |
7.400 |
-1.750 |
Cl |
Chlorine atom |
0.435 |
2.180 |
-1.745 |
Cl |
Chlorine atom |
0.435 |
2.180 |
-1.745 |
Cl2 |
Chlorine diatomic |
2.876 |
4.610 |
-1.734 |
Cl2 |
Chlorine diatomic |
2.876 |
4.610 |
-1.734 |
CH2CHCH3 |
Propene |
4.266 |
5.990 |
-1.723 |
CH2CHCH3 |
Propene |
4.267 |
5.990 |
-1.723 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.678 |
4.400 |
-1.722 |
N(CH3)3 |
Trimethylamine |
5.359 |
7.076 |
-1.717 |
PF5 |
Phosphorus pentafluoride |
1.940 |
3.650 |
-1.710 |
PF5 |
Phosphorus pentafluoride |
1.940 |
3.650 |
-1.709 |
B3N3H6 |
borazine |
6.293 |
8.000 |
-1.707 |
H2S |
Hydrogen sulfide |
1.924 |
3.631 |
-1.706 |
H2S |
Hydrogen sulfide |
1.924 |
3.631 |
-1.706 |
H2S |
Hydrogen sulfide |
1.924 |
3.631 |
-1.706 |
CH3OCH3 |
Dimethyl ether |
3.472 |
5.160 |
-1.688 |
CH3OCH3 |
Dimethyl ether |
3.472 |
5.160 |
-1.688 |
N2H4 |
Hydrazine |
1.801 |
3.460 |
-1.659 |
N2H4 |
Hydrazine |
1.801 |
3.460 |
-1.659 |
CH3Cl |
Methyl chloride |
2.765 |
4.416 |
-1.651 |
CH3Cl |
Methyl chloride |
2.765 |
4.416 |
-1.651 |
CH3Cl |
Methyl chloride |
2.765 |
4.416 |
-1.651 |
C2H2 |
Acetylene |
1.847 |
3.487 |
-1.640 |
C2H2 |
Acetylene |
1.847 |
3.487 |
-1.640 |
CH3CH2OH |
Ethanol |
3.480 |
5.112 |
-1.632 |
CH3CH2OH |
Ethanol |
3.480 |
5.112 |
-1.632 |
SiH4 |
Silane |
3.161 |
4.777 |
-1.617 |
SiH4 |
Silane |
3.161 |
4.777 |
-1.617 |
SiH4 |
Silane |
3.161 |
4.777 |
-1.617 |
HCl |
Hydrogen chloride |
0.932 |
2.515 |
-1.583 |
HCl |
Hydrogen chloride |
0.932 |
2.515 |
-1.582 |
HCl |
Hydrogen chloride |
0.932 |
2.515 |
-1.582 |
CF4 |
Carbon tetrafluoride |
1.243 |
2.824 |
-1.581 |
CH3NO2 |
Methane, nitro- |
3.219 |
4.800 |
-1.581 |
CH3NO2 |
Methane, nitro- |
3.219 |
4.800 |
-1.580 |
C3H6 |
Cyclopropane |
4.063 |
5.640 |
-1.577 |
C3H6 |
Cyclopropane |
4.063 |
5.640 |
-1.577 |
CH3NHCH3 |
Dimethylamine |
3.916 |
5.447 |
-1.531 |
C3H2N2 |
Malononitrile |
4.268 |
5.790 |
-1.522 |
CH2CCH2 |
allene |
4.170 |
5.690 |
-1.520 |
CH2CCH2 |
allene |
4.170 |
5.690 |
-1.520 |
CH3SH |
Methanethiol |
3.681 |
5.186 |
-1.505 |
CH3SH |
Methanethiol |
3.681 |
5.186 |
-1.505 |
CH3SH |
Methanethiol |
3.681 |
5.186 |
-1.505 |
HCOOH |
Formic acid |
1.846 |
3.319 |
-1.473 |
HCOOH |
Formic acid |
1.847 |
3.319 |
-1.473 |
HCOOH |
Formic acid |
1.847 |
3.319 |
-1.473 |
C2H4 |
Ethylene |
2.718 |
4.188 |
-1.470 |
C2H4 |
Ethylene |
2.718 |
4.188 |
-1.470 |
C2H4 |
Ethylene |
2.718 |
4.188 |
-1.470 |
CHF3 |
Methane, trifluoro- |
1.341 |
2.801 |
-1.459 |
CHF3 |
Methane, trifluoro- |
1.341 |
2.801 |
-1.459 |
Ar |
Argon atom |
0.210 |
1.664 |
-1.454 |
F2SO |
Thionyl Fluoride |
2.475 |
3.927 |
-1.452 |
HCOOH |
Formic acid |
1.891 |
3.319 |
-1.428 |
C5H8 |
Spiropentane |
6.635 |
8.049 |
-1.414 |
GeH4 |
Germane |
3.381 |
4.770 |
-1.389 |
GeH4 |
Germane |
3.381 |
4.770 |
-1.389 |
C5H12 |
Butane, 2-methyl- |
7.390 |
8.770 |
-1.380 |
C2H4O |
Ethylene oxide |
3.052 |
4.431 |
-1.379 |
C2H4O |
Ethylene oxide |
3.052 |
4.431 |
-1.379 |
BF3 |
Borane, trifluoro- |
1.061 |
2.420 |
-1.359 |
N2O |
Nitrous oxide |
1.657 |
2.998 |
-1.340 |
N2O |
Nitrous oxide |
1.657 |
2.998 |
-1.340 |
N2O |
Nitrous oxide |
1.657 |
2.998 |
-1.340 |
C3H8 |
Propane |
4.588 |
5.921 |
-1.334 |
C3H8 |
Propane |
4.588 |
5.921 |
-1.334 |
C3H8 |
Propane |
4.588 |
5.921 |
-1.334 |
CH3CN |
Acetonitrile |
2.950 |
4.280 |
-1.330 |
CH3CN |
Acetonitrile |
2.950 |
4.280 |
-1.329 |
CH3NH2 |
methyl amine |
2.426 |
3.754 |
-1.327 |
CH3NH2 |
methyl amine |
2.426 |
3.754 |
-1.327 |
CH3NH2 |
methyl amine |
2.426 |
3.754 |
-1.327 |
CH2F2 |
Methane, difluoro- |
1.468 |
2.761 |
-1.293 |
CH2F2 |
Methane, difluoro- |
1.468 |
2.761 |
-1.293 |
PH3 |
Phosphine |
2.946 |
4.237 |
-1.291 |
PH3 |
Phosphine |
2.946 |
4.237 |
-1.291 |
PH3 |
Phosphine |
2.946 |
4.237 |
-1.290 |
NO2 |
Nitrogen dioxide |
1.620 |
2.910 |
-1.290 |
NO2 |
Nitrogen dioxide |
1.620 |
2.910 |
-1.290 |
NO2 |
Nitrogen dioxide |
1.620 |
2.910 |
-1.290 |
NF3 |
Nitrogen trifluoride |
1.566 |
2.810 |
-1.244 |
NF3 |
Nitrogen trifluoride |
1.566 |
2.810 |
-1.243 |
CH3CHO |
Acetaldehyde |
3.050 |
4.278 |
-1.228 |
CH3CHO |
Acetaldehyde |
3.051 |
4.278 |
-1.227 |
B2H6 |
Diborane |
3.894 |
5.115 |
-1.221 |
B2H6 |
Diborane |
3.894 |
5.115 |
-1.221 |
NH3 |
Ammonia |
0.903 |
2.103 |
-1.200 |
NH3 |
Ammonia |
0.903 |
2.103 |
-1.200 |
NH3 |
Ammonia |
0.903 |
2.103 |
-1.200 |
SO2 |
Sulfur dioxide |
2.684 |
3.882 |
-1.199 |
SO2 |
Sulfur dioxide |
2.684 |
3.882 |
-1.199 |
CH3OH |
Methyl alcohol |
2.012 |
3.210 |
-1.197 |
CH3OH |
Methyl alcohol |
2.013 |
3.210 |
-1.197 |
CH3OH |
Methyl alcohol |
2.013 |
3.210 |
-1.197 |
H2CO |
Formaldehyde |
1.608 |
2.770 |
-1.161 |
H2CO |
Formaldehyde |
1.608 |
2.770 |
-1.161 |
H2CO |
Formaldehyde |
1.608 |
2.770 |
-1.161 |
C2H5F |
fluoroethane |
3.025 |
4.164 |
-1.139 |
HCN |
Hydrogen cyanide |
1.472 |
2.593 |
-1.121 |
HCN |
Hydrogen cyanide |
1.472 |
2.593 |
-1.121 |
HCN |
Hydrogen cyanide |
1.472 |
2.593 |
-1.121 |
O3 |
Ozone |
1.960 |
3.079 |
-1.119 |
O3 |
Ozone |
1.960 |
3.079 |
-1.119 |
C2H6 |
Ethane |
3.111 |
4.226 |
-1.115 |
CO2 |
Carbon dioxide |
1.405 |
2.507 |
-1.103 |
CO2 |
Carbon dioxide |
1.405 |
2.507 |
-1.103 |
CO2 |
Carbon dioxide |
1.405 |
2.507 |
-1.103 |
SO3 |
Sulfur trioxide |
3.208 |
4.297 |
-1.089 |
SO3 |
Sulfur trioxide |
3.208 |
4.297 |
-1.089 |
C10H8 |
Azulene |
14.454 |
15.520 |
-1.066 |
C2H6 |
Ethane |
3.161 |
4.226 |
-1.065 |
C2H6 |
Ethane |
3.161 |
4.226 |
-1.065 |
C2H6 |
Ethane |
3.161 |
4.226 |
-1.065 |
FCN |
Cyanogen fluoride |
1.543 |
2.550 |
-1.007 |
CO |
Carbon monoxide |
1.002 |
1.953 |
-0.951 |
H2O |
Water |
0.554 |
1.501 |
-0.947 |
H2O |
Water |
0.554 |
1.501 |
-0.947 |
N2 |
Nitrogen diatomic |
0.764 |
1.710 |
-0.946 |
CH3F |
Methyl fluoride |
1.600 |
2.540 |
-0.940 |
CH3F |
Methyl fluoride |
1.600 |
2.540 |
-0.940 |
CH3F |
Methyl fluoride |
1.600 |
2.540 |
-0.940 |
O2 |
Oxygen diatomic |
0.757 |
1.562 |
-0.805 |
NO |
Nitric oxide |
0.924 |
1.698 |
-0.774 |
NO |
Nitric oxide |
0.924 |
1.698 |
-0.774 |
NO |
Nitric oxide |
0.924 |
1.698 |
-0.774 |
CO |
Carbon monoxide |
1.194 |
1.953 |
-0.759 |
CO |
Carbon monoxide |
1.194 |
1.953 |
-0.759 |
N |
Nitrogen atom |
0.348 |
1.100 |
-0.752 |
CH4 |
Methane |
1.697 |
2.448 |
-0.751 |
CH4 |
Methane |
1.697 |
2.448 |
-0.751 |
CH4 |
Methane |
1.697 |
2.448 |
-0.751 |
N2 |
Nitrogen diatomic |
0.998 |
1.710 |
-0.712 |
N2 |
Nitrogen diatomic |
0.998 |
1.710 |
-0.712 |
N2 |
Nitrogen diatomic |
0.998 |
1.710 |
-0.712 |
N2 |
Nitrogen diatomic |
0.998 |
1.710 |
-0.712 |
C |
Carbon atom |
1.056 |
1.760 |
-0.704 |
C |
Carbon atom |
1.056 |
1.760 |
-0.704 |
B |
Boron atom |
2.351 |
3.030 |
-0.679 |
O2 |
Oxygen diatomic |
0.931 |
1.562 |
-0.630 |
O2 |
Oxygen diatomic |
0.931 |
1.562 |
-0.630 |
O2 |
Oxygen diatomic |
0.931 |
1.562 |
-0.630 |
O |
Oxygen atom |
0.192 |
0.802 |
-0.610 |
F2 |
Fluorine diatomic |
0.558 |
1.160 |
-0.602 |
F2 |
Fluorine diatomic |
0.558 |
1.160 |
-0.602 |
HF |
Hydrogen fluoride |
0.233 |
0.800 |
-0.567 |
HF |
Hydrogen fluoride |
0.233 |
0.800 |
-0.567 |
N |
Nitrogen atom |
0.540 |
1.100 |
-0.560 |
F |
Fluorine atom |
0.067 |
0.557 |
-0.490 |
F |
Fluorine atom |
0.067 |
0.557 |
-0.490 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
As4 |
Arsenic tetramer |
17.026 |
17.293 |
-0.267 |
P4 |
Phosphorus tetramer |
13.964 |
13.589 |
0.376 |
Be |
Beryllium atom |
6.088 |
5.600 |
0.488 |
Be |
Beryllium atom |
6.088 |
5.600 |
0.488 |
Li |
Lithium atom |
26.868 |
24.330 |
2.538 |
Li |
Lithium atom |
26.868 |
24.330 |
2.538 |
Na |
Sodium atom |
28.979 |
24.110 |
4.869 |
MgO |
magnesium oxide |
14.876 |
1.750 |
13.126 |
CaO |
Calcium monoxide |
37.032 |
2.841 |
34.191 |
CaO |
Calcium monoxide |
37.032 |
2.841 |
34.191 |