species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.555 |
|
|
C60 |
Buckminsterfullerene |
64.897 |
79.000 |
-14.103 |
NaLi |
lithium sodium |
32.845 |
39.999 |
-7.155 |
NaLi |
lithium sodium |
32.845 |
39.999 |
-7.155 |
C16H10 |
Pyrene |
23.657 |
29.720 |
-6.063 |
C24H12 |
Coronene |
37.091 |
42.499 |
-5.409 |
C14H10 |
Anthracene |
21.374 |
26.700 |
-5.326 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.459 |
12.499 |
-5.040 |
ClF3 |
Chlorine trifluoride |
2.584 |
7.483 |
-4.900 |
SiH3Cl |
chlorosilane |
4.276 |
9.113 |
-4.837 |
SiH3Cl |
chlorosilane |
4.277 |
9.113 |
-4.836 |
C6H5Br |
bromobenzene |
9.974 |
14.700 |
-4.726 |
ClF3 |
Chlorine trifluoride |
3.030 |
7.483 |
-4.453 |
PBr3 |
Phosphorus tribromide |
10.182 |
14.380 |
-4.197 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.694 |
17.886 |
-4.192 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.905 |
10.000 |
-4.095 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.986 |
10.000 |
-4.014 |
TiCl4 |
Titanium tetrachloride |
11.049 |
15.001 |
-3.952 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.789 |
15.610 |
-3.820 |
C10H8 |
naphthalene |
13.595 |
17.400 |
-3.805 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.533 |
11.301 |
-3.768 |
CHBr3 |
bromoform |
8.149 |
11.840 |
-3.691 |
C10H22 |
Decane |
15.458 |
19.100 |
-3.642 |
C9H20 |
Nonane |
13.891 |
17.370 |
-3.479 |
C5H12O |
1-Pentanol |
8.182 |
11.581 |
-3.399 |
CSe2 |
Carbon diselenide |
7.916 |
11.269 |
-3.354 |
C6H5CHCH2 |
Styrene |
11.105 |
14.409 |
-3.304 |
SiCl4 |
Silane, tetrachloro- |
7.970 |
11.269 |
-3.300 |
PCl3 |
Phosphorus trichloride |
7.351 |
10.634 |
-3.283 |
CH2CHCHCH2 |
1,3-Butadiene |
5.605 |
8.881 |
-3.275 |
C6H5CHO |
benzaldehyde |
9.533 |
12.800 |
-3.267 |
C6H5OCH3 |
Anisole |
9.887 |
13.100 |
-3.212 |
C12H10 |
biphenyl |
16.439 |
19.640 |
-3.202 |
C6H15N |
triethylamine |
10.249 |
13.380 |
-3.130 |
GeCl4 |
Germanium Tetrachloride |
9.364 |
12.490 |
-3.127 |
AsCl3 |
Arsenous trichloride |
8.275 |
11.370 |
-3.095 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.230 |
10.260 |
-3.030 |
BBr3 |
Boron tribromide |
8.325 |
11.351 |
-3.026 |
CCl3CHO |
trichloroacetaldehyde |
7.517 |
10.500 |
-2.983 |
C8H18 |
Octane |
12.330 |
15.239 |
-2.910 |
C5H11Cl |
Pentane, 1-chloro- |
9.101 |
12.000 |
-2.899 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.831 |
13.729 |
-2.899 |
BCl3 |
Borane, trichloro- |
5.806 |
8.700 |
-2.894 |
BCl3 |
Borane, trichloro- |
5.806 |
8.700 |
-2.893 |
CH2Br2 |
dibromomethane |
5.793 |
8.680 |
-2.888 |
CH2Br2 |
dibromomethane |
5.793 |
8.680 |
-2.888 |
CH2CHCHCH2 |
1,3-Butadiene |
6.034 |
8.881 |
-2.847 |
CH3CHBrCH3 |
i-propyl bromide |
6.755 |
9.600 |
-2.845 |
CS2 |
Carbon disulfide |
5.913 |
8.749 |
-2.835 |
CS2 |
Carbon disulfide |
5.913 |
8.749 |
-2.835 |
C6H5OH |
phenol |
8.084 |
10.909 |
-2.826 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.331 |
10.120 |
-2.789 |
Cl2CS |
Thiophosgene |
6.790 |
9.573 |
-2.783 |
C6H5Cl |
chlorobenzene |
9.081 |
11.861 |
-2.780 |
C6H5F |
Fluorobenzene |
7.444 |
10.200 |
-2.756 |
C6H4O2 |
parabenzoquinone |
8.494 |
11.229 |
-2.736 |
CCl4 |
Carbon tetrachloride |
7.286 |
10.002 |
-2.717 |
CCl4 |
Carbon tetrachloride |
7.288 |
10.002 |
-2.715 |
As4 |
Arsenic tetramer |
14.579 |
17.293 |
-2.714 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.701 |
8.401 |
-2.700 |
C2H3Br |
vinyl bromide |
4.891 |
7.590 |
-2.699 |
C6H5CH3 |
toluene |
9.169 |
11.861 |
-2.691 |
C5H12 |
Propane, 2,2-dimethyl- |
7.553 |
10.240 |
-2.686 |
HCCCl |
Chloroacetylene |
3.384 |
6.070 |
-2.686 |
C6H12 |
hex-1-ene |
8.993 |
11.650 |
-2.658 |
C5H5N |
Pyridine |
6.840 |
9.493 |
-2.654 |
C10H16 |
adamantane |
13.314 |
15.930 |
-2.616 |
CHClCCl2 |
Trichloroethylene |
7.150 |
9.751 |
-2.601 |
C7H16 |
heptane |
10.774 |
13.371 |
-2.596 |
C6H10 |
1-Hexyne |
8.309 |
10.900 |
-2.592 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.479 |
8.030 |
-2.551 |
C2H6O2S |
Dimethyl sulfone |
5.859 |
8.401 |
-2.542 |
C2H6O2S |
Dimethyl sulfone |
5.859 |
8.401 |
-2.542 |
C6H6 |
Benzene |
7.427 |
9.959 |
-2.533 |
C6H6 |
Benzene |
7.427 |
9.959 |
-2.533 |
C6H12 |
Cyclohexane |
8.511 |
11.000 |
-2.489 |
C4H5N |
Pyrrole |
5.468 |
7.940 |
-2.472 |
C4H5N |
Pyrrole |
5.468 |
7.940 |
-2.472 |
CH2Cl2 |
Methylene chloride |
4.212 |
6.659 |
-2.447 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.703 |
8.150 |
-2.447 |
CH2Cl2 |
Methylene chloride |
4.213 |
6.659 |
-2.446 |
C3H7OC3H7 |
di-n-propyl ether |
9.774 |
12.219 |
-2.445 |
CFCl3 |
Trichloromonofluoromethane |
5.808 |
8.249 |
-2.441 |
C6H10O |
cyclohexanone |
8.621 |
11.061 |
-2.440 |
C3F8 |
perfluoropropane |
4.100 |
6.525 |
-2.424 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.468 |
9.879 |
-2.412 |
CHCl3 |
Chloroform |
5.720 |
8.129 |
-2.410 |
CHCl3 |
Chloroform |
5.720 |
8.129 |
-2.409 |
C6H14 |
Hexane |
9.229 |
11.630 |
-2.400 |
C6H5CN |
phenyl cyanide |
9.594 |
11.981 |
-2.387 |
C5H10O |
3-Pentanone |
7.547 |
9.930 |
-2.383 |
C6H12 |
Cyclohexane |
8.621 |
11.000 |
-2.379 |
C5H10 |
2-Pentene, (E)- |
7.481 |
9.839 |
-2.359 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.650 |
8.000 |
-2.351 |
Si2H6 |
disilane |
7.059 |
9.410 |
-2.350 |
Si2H6 |
disilane |
7.059 |
9.410 |
-2.350 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.828 |
8.161 |
-2.333 |
C5H10O |
2-Pentanone |
7.601 |
9.930 |
-2.329 |
C2H3Cl |
Ethene, chloro- |
4.082 |
6.410 |
-2.328 |
CH2CHCH2CH2CH3 |
1-pentene |
7.328 |
9.650 |
-2.322 |
C3H7OC3H7 |
di-n-propyl ether |
9.901 |
12.219 |
-2.318 |
C5H12O |
Propane, 1-ethoxy- |
8.362 |
10.680 |
-2.318 |
CHFCl2 |
fluorodichloromethane |
4.317 |
6.611 |
-2.293 |
C2H8N2 |
Ethylenediamine |
4.909 |
7.200 |
-2.292 |
CH3CH2CH2Br |
n-propyl bromide |
6.780 |
9.070 |
-2.290 |
C3H4N2 |
1H-Pyrazole |
4.947 |
7.230 |
-2.283 |
Br2 |
Bromine diatomic |
4.151 |
6.431 |
-2.280 |
Br2 |
Bromine diatomic |
4.151 |
6.431 |
-2.280 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.551 |
7.830 |
-2.280 |
N2O4 |
Dinitrogen tetroxide |
4.226 |
6.495 |
-2.269 |
CH3CH2CH2CN |
Butanenitrile |
6.132 |
8.400 |
-2.268 |
N2O4 |
Dinitrogen tetroxide |
4.228 |
6.495 |
-2.266 |
C4H4O |
Furan |
4.964 |
7.230 |
-2.266 |
C4H4O |
Furan |
4.964 |
7.230 |
-2.266 |
CH3SCH3 |
Dimethyl sulfide |
5.289 |
7.550 |
-2.261 |
CH3SCH3 |
Dimethyl sulfide |
5.289 |
7.550 |
-2.261 |
P4 |
Phosphorus tetramer |
11.330 |
13.589 |
-2.259 |
C5H11N |
Piperidine |
8.076 |
10.320 |
-2.243 |
CHCCH2CH3 |
1-Butyne |
5.182 |
7.410 |
-2.228 |
CH2CHCH2CH2CH3 |
1-pentene |
7.434 |
9.650 |
-2.215 |
CCl2O |
Phosgene |
4.578 |
6.790 |
-2.212 |
C5H12 |
Pentane |
7.694 |
9.879 |
-2.185 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.589 |
7.769 |
-2.180 |
BrCN |
Cyanogen bromide |
3.650 |
5.824 |
-2.174 |
BrCN |
Cyanogen bromide |
3.650 |
5.824 |
-2.174 |
C5H11N |
Piperidine |
8.147 |
10.320 |
-2.172 |
C5H8O |
Cyclopentanone |
7.081 |
9.250 |
-2.169 |
CH3CH2SH |
ethanethiol |
5.211 |
7.380 |
-2.168 |
CH3CH2SH |
ethanethiol |
5.211 |
7.380 |
-2.168 |
C4H4S |
Thiophene |
6.842 |
9.010 |
-2.168 |
C4H6O2 |
2,3-Butanedione |
6.033 |
8.201 |
-2.167 |
C3H4N2 |
1H-Imidazole |
4.931 |
7.090 |
-2.159 |
CH3CH2Cl |
Ethyl chloride |
4.432 |
6.590 |
-2.158 |
C3H4N2 |
1H-Imidazole |
4.933 |
7.090 |
-2.157 |
CH3CH2SH |
ethanethiol |
5.239 |
7.380 |
-2.140 |
CHOCHCHCH3 |
2-Butenal |
6.360 |
8.500 |
-2.140 |
NH2CH2CH2CH3 |
1-Propanamine |
5.561 |
7.700 |
-2.139 |
C3H8O2 |
Methane, dimethoxy- |
5.572 |
7.700 |
-2.128 |
C2H4S |
Thiirane |
4.790 |
6.910 |
-2.120 |
C2H4S |
Thiirane |
4.790 |
6.910 |
-2.120 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.854 |
7.969 |
-2.115 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.888 |
8.000 |
-2.112 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.391 |
6.499 |
-2.108 |
CF3Br |
Bromotrifluoromethane |
3.544 |
5.650 |
-2.106 |
CF3Br |
Bromotrifluoromethane |
3.544 |
5.650 |
-2.106 |
CH3COCH2CH3 |
2-Butanone |
6.085 |
8.190 |
-2.105 |
C4H2 |
Diacetylene |
4.712 |
6.811 |
-2.099 |
C4H2 |
Diacetylene |
4.712 |
6.811 |
-2.099 |
CH3I |
methyl iodide |
5.230 |
7.325 |
-2.094 |
CH3I |
methyl iodide |
5.230 |
7.325 |
-2.094 |
C4H10O |
Methyl propyl ether |
6.767 |
8.860 |
-2.093 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.408 |
6.499 |
-2.092 |
C2H5Br |
Ethyl bromide |
5.196 |
7.280 |
-2.084 |
C2H5Br |
Ethyl bromide |
5.196 |
7.280 |
-2.084 |
BeH2 |
beryllium dihydride |
2.259 |
4.340 |
-2.081 |
BeH2 |
beryllium dihydride |
2.259 |
4.340 |
-2.081 |
CF2Cl2 |
difluorodichloromethane |
4.290 |
6.370 |
-2.080 |
CF2Cl2 |
difluorodichloromethane |
4.290 |
6.370 |
-2.080 |
C5H10 |
Cyclopentane |
7.090 |
9.170 |
-2.079 |
C5H10 |
Cyclopentane |
7.090 |
9.170 |
-2.079 |
C3H7NO |
dimethylformamide |
5.737 |
7.809 |
-2.072 |
C3H7NO |
dimethylformamide |
5.737 |
7.809 |
-2.072 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.528 |
9.591 |
-2.063 |
CHOCH2CH2CH3 |
Butanal |
6.126 |
8.180 |
-2.054 |
C2H5SC2H5 |
Diethyl sulfide |
8.520 |
10.549 |
-2.029 |
CH3Br |
methyl bromide |
3.584 |
5.610 |
-2.026 |
CH3Br |
methyl bromide |
3.584 |
5.610 |
-2.026 |
CH2CHCHO |
Acrolein |
4.356 |
6.379 |
-2.024 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.877 |
7.880 |
-2.003 |
CH3CCCH3 |
2-Butyne |
5.479 |
7.480 |
-2.001 |
C4H10O |
2-Butanol, (.+/-.)- |
6.571 |
8.570 |
-1.998 |
HI |
Hydrogen iodide |
3.456 |
5.453 |
-1.997 |
HI |
Hydrogen iodide |
3.456 |
5.453 |
-1.997 |
PF3 |
Phosphorus trifluoride |
2.423 |
4.414 |
-1.992 |
CH2ClCH2OH |
2-Chloroethanol |
4.889 |
6.880 |
-1.991 |
Cl2 |
Chlorine diatomic |
2.620 |
4.610 |
-1.990 |
Cl2 |
Chlorine diatomic |
2.621 |
4.610 |
-1.989 |
SeF6 |
Selenium hexafluoride |
3.341 |
5.320 |
-1.979 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.074 |
8.049 |
-1.975 |
P |
Phosphorus atom |
1.658 |
3.630 |
-1.972 |
CH3CH2COOH |
Propanoic Acid |
4.998 |
6.960 |
-1.962 |
CH2CHCH2CH3 |
1-Butene |
5.879 |
7.830 |
-1.951 |
CH2CHCH2CH3 |
1-Butene |
5.879 |
7.830 |
-1.951 |
C3H8O3 |
1,2,3-Propanetriol |
5.912 |
7.860 |
-1.948 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.053 |
8.000 |
-1.947 |
N2 |
Nitrogen diatomic |
-0.231 |
1.710 |
-1.941 |
H2Se |
Hydrogen selenide |
2.830 |
4.770 |
-1.940 |
H2Se |
Hydrogen selenide |
2.830 |
4.770 |
-1.940 |
CH3CCH |
propyne |
3.612 |
5.550 |
-1.938 |
CH3CCH |
propyne |
3.612 |
5.550 |
-1.938 |
C4H8O2 |
Ethyl acetate |
6.690 |
8.620 |
-1.930 |
SF6 |
Sulfur Hexafluoride |
2.566 |
4.490 |
-1.924 |
SF6 |
Sulfur Hexafluoride |
2.566 |
4.490 |
-1.924 |
C4H5N |
(E)-2-Butenenitrile |
6.284 |
8.201 |
-1.917 |
C4H10O |
1-Butanol |
6.658 |
8.570 |
-1.912 |
C3H8O2 |
Methane, dimethoxy- |
5.797 |
7.700 |
-1.903 |
C4H10O |
Ethoxy ethane |
6.836 |
8.730 |
-1.894 |
C4H10O |
Ethoxy ethane |
6.836 |
8.730 |
-1.894 |
CH3CH2CH2CH3 |
Butane |
6.130 |
8.020 |
-1.890 |
CH2CHCHO |
Acrolein |
4.499 |
6.379 |
-1.880 |
CH2CHCHO |
Acrolein |
4.500 |
6.379 |
-1.880 |
CH3CH(CH3)CH3 |
Isobutane |
6.131 |
8.009 |
-1.878 |
CH3CH(CH3)CH3 |
Isobutane |
6.131 |
8.009 |
-1.878 |
C2F6 |
hexafluoroethane |
2.796 |
4.668 |
-1.872 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.030 |
7.880 |
-1.850 |
CH3CH2CH2CH3 |
Butane |
6.178 |
8.020 |
-1.842 |
CH3CH2CH2CH3 |
Butane |
6.178 |
8.020 |
-1.841 |
CF3Cl |
Methane, chlorotrifluoro- |
2.811 |
4.650 |
-1.839 |
CF3Cl |
Methane, chlorotrifluoro- |
2.812 |
4.650 |
-1.838 |
C3H7ONO |
Propyl nitrite |
6.681 |
8.500 |
-1.819 |
CH3CH2NH2 |
Ethylamine |
4.095 |
5.870 |
-1.775 |
C4H8O2 |
1,4-Dioxane |
6.669 |
8.430 |
-1.761 |
OCS |
Carbonyl sulfide |
3.333 |
5.090 |
-1.757 |
OCS |
Carbonyl sulfide |
3.334 |
5.090 |
-1.757 |
CF3CHF2 |
pentafluoroethane |
2.868 |
4.623 |
-1.756 |
AsH3 |
Arsine |
3.736 |
5.468 |
-1.732 |
AsH3 |
Arsine |
3.736 |
5.468 |
-1.732 |
C6F6 |
hexafluorobenzene |
7.855 |
9.580 |
-1.725 |
CH3CH2CHO |
Propanal |
4.627 |
6.350 |
-1.723 |
CH2CO |
Ketene |
2.677 |
4.400 |
-1.723 |
CH3CH2CHO |
Propanal |
4.627 |
6.350 |
-1.722 |
CH2CO |
Ketene |
2.677 |
4.400 |
-1.722 |
CH3CONH2 |
Acetamide |
3.951 |
5.670 |
-1.718 |
CH3COOCH3 |
methyl acetate |
5.095 |
6.811 |
-1.716 |
HCOOC2H5 |
Ethyl formate |
5.172 |
6.880 |
-1.709 |
HBr |
hydrogen bromide |
1.922 |
3.616 |
-1.694 |
HBr |
hydrogen bromide |
1.922 |
3.616 |
-1.694 |
C3F6 |
hexafluoropropene |
4.151 |
5.838 |
-1.687 |
CH2CHCH3 |
Propene |
4.325 |
5.990 |
-1.664 |
CH2CHCH3 |
Propene |
4.326 |
5.990 |
-1.664 |
C2N2 |
Cyanogen |
3.358 |
5.015 |
-1.657 |
C2N2 |
Cyanogen |
3.358 |
5.015 |
-1.657 |
C3H7ONO |
Propyl nitrite |
6.844 |
8.500 |
-1.656 |
C2H5CN |
ethyl cyanide |
4.588 |
6.240 |
-1.652 |
C2H6O2 |
1,2-Ethanediol |
4.076 |
5.710 |
-1.634 |
CH3COCH3 |
Acetone |
4.641 |
6.270 |
-1.629 |
CH3COCH3 |
Acetone |
4.641 |
6.270 |
-1.629 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.923 |
4.549 |
-1.626 |
C3H6O3 |
1,3,5-Trioxane |
5.394 |
7.020 |
-1.626 |
C3H6O3 |
1,3,5-Trioxane |
5.394 |
7.020 |
-1.626 |
C3H5Cl |
1-Propene, 3-chloro- |
5.780 |
7.400 |
-1.620 |
C2H2 |
Acetylene |
1.871 |
3.487 |
-1.616 |
C2H2 |
Acetylene |
1.871 |
3.487 |
-1.616 |
H2S |
Hydrogen sulfide |
2.024 |
3.631 |
-1.606 |
H2S |
Hydrogen sulfide |
2.025 |
3.631 |
-1.606 |
H2S |
Hydrogen sulfide |
2.025 |
3.631 |
-1.606 |
CH3COOH |
Acetic acid |
3.547 |
5.149 |
-1.602 |
CH2FCl |
fluorochloromethane |
2.921 |
4.509 |
-1.588 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.094 |
6.670 |
-1.575 |
SiH4 |
Silane |
3.203 |
4.777 |
-1.574 |
SiH4 |
Silane |
3.203 |
4.777 |
-1.574 |
SiH4 |
Silane |
3.203 |
4.777 |
-1.574 |
CH3Cl |
Methyl chloride |
2.843 |
4.416 |
-1.573 |
CH3Cl |
Methyl chloride |
2.844 |
4.416 |
-1.572 |
CH3Cl |
Methyl chloride |
2.844 |
4.416 |
-1.572 |
Xe |
Xenon atom |
2.450 |
4.005 |
-1.555 |
C3H7OH |
1-Propanol |
5.127 |
6.670 |
-1.542 |
CHONH2 |
formamide |
2.543 |
4.080 |
-1.536 |
CHONH2 |
formamide |
2.543 |
4.080 |
-1.536 |
CHF2Cl |
difluorochloromethane |
2.908 |
4.440 |
-1.532 |
C3H6 |
Cyclopropane |
4.109 |
5.640 |
-1.531 |
C3H6 |
Cyclopropane |
4.109 |
5.640 |
-1.531 |
CH2CCH2 |
allene |
4.159 |
5.690 |
-1.531 |
CH2CCH2 |
allene |
4.160 |
5.690 |
-1.530 |
Na |
Sodium atom |
22.580 |
24.110 |
-1.530 |
CH3SH |
Methanethiol |
3.657 |
5.186 |
-1.530 |
CH3SH |
Methanethiol |
3.657 |
5.186 |
-1.529 |
CH3SH |
Methanethiol |
3.657 |
5.186 |
-1.529 |
C3H7OH |
1-Propanol |
5.145 |
6.670 |
-1.525 |
Li |
Lithium atom |
22.808 |
24.330 |
-1.522 |
Li |
Lithium atom |
22.808 |
24.330 |
-1.522 |
N2H4 |
Hydrazine |
1.949 |
3.460 |
-1.512 |
N2H4 |
Hydrazine |
1.949 |
3.460 |
-1.512 |
C2H4 |
Ethylene |
2.702 |
4.188 |
-1.485 |
C2H4 |
Ethylene |
2.703 |
4.188 |
-1.485 |
C2H4 |
Ethylene |
2.703 |
4.188 |
-1.485 |
CH3NO2 |
Methane, nitro- |
3.322 |
4.800 |
-1.478 |
CH3NO2 |
Methane, nitro- |
3.323 |
4.800 |
-1.477 |
CH3OCH3 |
Dimethyl ether |
3.693 |
5.160 |
-1.466 |
CH3OCH3 |
Dimethyl ether |
3.693 |
5.160 |
-1.466 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.934 |
4.400 |
-1.466 |
CH3OCHO |
methyl formate |
3.590 |
5.050 |
-1.460 |
SO2 |
Sulfur dioxide |
2.424 |
3.882 |
-1.458 |
SO2 |
Sulfur dioxide |
2.424 |
3.882 |
-1.458 |
F2SO |
Thionyl Fluoride |
2.475 |
3.927 |
-1.452 |
SO3 |
Sulfur trioxide |
2.847 |
4.297 |
-1.450 |
SO3 |
Sulfur trioxide |
2.847 |
4.297 |
-1.450 |
PF5 |
Phosphorus pentafluoride |
2.206 |
3.650 |
-1.444 |
PF5 |
Phosphorus pentafluoride |
2.206 |
3.650 |
-1.443 |
CH3CH2OH |
Ethanol |
3.669 |
5.112 |
-1.443 |
CH3CH2OH |
Ethanol |
3.670 |
5.112 |
-1.443 |
O3 |
Ozone |
1.652 |
3.079 |
-1.427 |
O3 |
Ozone |
1.652 |
3.079 |
-1.427 |
N(CH3)3 |
Trimethylamine |
5.671 |
7.076 |
-1.405 |
Cl |
Chlorine atom |
0.779 |
2.180 |
-1.401 |
Cl |
Chlorine atom |
0.779 |
2.180 |
-1.401 |
GeF4 |
Germanium tetrafluoride |
2.652 |
4.050 |
-1.398 |
GeF4 |
Germanium tetrafluoride |
2.653 |
4.050 |
-1.397 |
SiF4 |
Silicon tetrafluoride |
1.957 |
3.319 |
-1.363 |
CF4 |
Carbon tetrafluoride |
1.471 |
2.824 |
-1.354 |
HCl |
Hydrogen chloride |
1.191 |
2.515 |
-1.324 |
HCl |
Hydrogen chloride |
1.191 |
2.515 |
-1.324 |
HCl |
Hydrogen chloride |
1.191 |
2.515 |
-1.324 |
CH3NHCH3 |
Dimethylamine |
4.144 |
5.447 |
-1.303 |
PH3 |
Phosphine |
2.933 |
4.237 |
-1.303 |
PH3 |
Phosphine |
2.934 |
4.237 |
-1.303 |
PH3 |
Phosphine |
2.934 |
4.237 |
-1.303 |
C3H2N2 |
Malononitrile |
4.494 |
5.790 |
-1.296 |
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 |
C2H4O |
Ethylene oxide |
3.159 |
4.431 |
-1.271 |
C2H4O |
Ethylene oxide |
3.160 |
4.431 |
-1.271 |
C5H8 |
Spiropentane |
6.793 |
8.049 |
-1.257 |
N2O |
Nitrous oxide |
1.749 |
2.998 |
-1.249 |
N2O |
Nitrous oxide |
1.749 |
2.998 |
-1.249 |
N2O |
Nitrous oxide |
1.749 |
2.998 |
-1.249 |
CHF3 |
Methane, trifluoro- |
1.555 |
2.801 |
-1.246 |
CHF3 |
Methane, trifluoro- |
1.555 |
2.801 |
-1.246 |
C3H8 |
Propane |
4.678 |
5.921 |
-1.243 |
C3H8 |
Propane |
4.678 |
5.921 |
-1.243 |
C3H8 |
Propane |
4.678 |
5.921 |
-1.243 |
HCOOH |
Formic acid |
2.092 |
3.319 |
-1.227 |
HCOOH |
Formic acid |
2.093 |
3.319 |
-1.227 |
HCOOH |
Formic acid |
2.093 |
3.319 |
-1.227 |
CH3CN |
Acetonitrile |
3.075 |
4.280 |
-1.204 |
CH3CN |
Acetonitrile |
3.075 |
4.280 |
-1.204 |
CH3NH2 |
methyl amine |
2.568 |
3.754 |
-1.186 |
CH3NH2 |
methyl amine |
2.568 |
3.754 |
-1.186 |
CH3NH2 |
methyl amine |
2.568 |
3.754 |
-1.186 |
HCOOH |
Formic acid |
2.142 |
3.319 |
-1.177 |
C5H12 |
Butane, 2-methyl- |
7.604 |
8.770 |
-1.166 |
B2H6 |
Diborane |
3.984 |
5.115 |
-1.132 |
B2H6 |
Diborane |
3.984 |
5.115 |
-1.131 |
NH3 |
Ammonia |
0.976 |
2.103 |
-1.127 |
NH3 |
Ammonia |
0.976 |
2.103 |
-1.127 |
NH3 |
Ammonia |
0.976 |
2.103 |
-1.127 |
CH2F2 |
Methane, difluoro- |
1.637 |
2.761 |
-1.124 |
CH2F2 |
Methane, difluoro- |
1.637 |
2.761 |
-1.124 |
NF3 |
Nitrogen trifluoride |
1.700 |
2.810 |
-1.109 |
NF3 |
Nitrogen trifluoride |
1.701 |
2.810 |
-1.109 |
C2H6 |
Ethane |
3.137 |
4.226 |
-1.089 |
Ar |
Argon atom |
0.579 |
1.664 |
-1.085 |
HCN |
Hydrogen cyanide |
1.510 |
2.593 |
-1.084 |
HCN |
Hydrogen cyanide |
1.511 |
2.593 |
-1.082 |
HCN |
Hydrogen cyanide |
1.511 |
2.593 |
-1.082 |
H2CO |
Formaldehyde |
1.699 |
2.770 |
-1.071 |
H2CO |
Formaldehyde |
1.699 |
2.770 |
-1.071 |
H2CO |
Formaldehyde |
1.699 |
2.770 |
-1.071 |
BF3 |
Borane, trifluoro- |
1.353 |
2.420 |
-1.067 |
CH3CHO |
Acetaldehyde |
3.213 |
4.278 |
-1.065 |
CH3CHO |
Acetaldehyde |
3.213 |
4.278 |
-1.065 |
CH3OH |
Methyl alcohol |
2.151 |
3.210 |
-1.059 |
CH3OH |
Methyl alcohol |
2.151 |
3.210 |
-1.059 |
CH3OH |
Methyl alcohol |
2.152 |
3.210 |
-1.058 |
C2H6 |
Ethane |
3.199 |
4.226 |
-1.027 |
C2H6 |
Ethane |
3.200 |
4.226 |
-1.027 |
C2H6 |
Ethane |
3.200 |
4.226 |
-1.027 |
C2H5F |
fluoroethane |
3.168 |
4.164 |
-0.996 |
CO2 |
Carbon dioxide |
1.535 |
2.507 |
-0.972 |
CO2 |
Carbon dioxide |
1.535 |
2.507 |
-0.972 |
CO2 |
Carbon dioxide |
1.535 |
2.507 |
-0.972 |
B |
Boron atom |
2.105 |
3.030 |
-0.925 |
B3N3H6 |
borazine |
7.088 |
8.000 |
-0.913 |
FCN |
Cyanogen fluoride |
1.663 |
2.550 |
-0.887 |
H2O |
Water |
0.633 |
1.501 |
-0.868 |
H2O |
Water |
0.633 |
1.501 |
-0.868 |
GeH4 |
Germane |
3.902 |
4.770 |
-0.868 |
GeH4 |
Germane |
3.905 |
4.770 |
-0.865 |
C |
Carbon atom |
0.910 |
1.760 |
-0.850 |
C |
Carbon atom |
0.910 |
1.760 |
-0.850 |
CH3F |
Methyl fluoride |
1.694 |
2.540 |
-0.845 |
CH3F |
Methyl fluoride |
1.694 |
2.540 |
-0.845 |
CH3F |
Methyl fluoride |
1.695 |
2.540 |
-0.845 |
O2 |
Oxygen diatomic |
0.721 |
1.562 |
-0.841 |
NO |
Nitric oxide |
0.878 |
1.698 |
-0.820 |
NO |
Nitric oxide |
0.878 |
1.698 |
-0.820 |
NO |
Nitric oxide |
0.878 |
1.698 |
-0.820 |
O2 |
Oxygen diatomic |
0.793 |
1.562 |
-0.769 |
O2 |
Oxygen diatomic |
0.793 |
1.562 |
-0.769 |
O2 |
Oxygen diatomic |
0.793 |
1.562 |
-0.769 |
N |
Nitrogen atom |
0.341 |
1.100 |
-0.759 |
CH4 |
Methane |
1.707 |
2.448 |
-0.741 |
CH4 |
Methane |
1.707 |
2.448 |
-0.741 |
CH4 |
Methane |
1.707 |
2.448 |
-0.741 |
CO |
Carbon monoxide |
1.239 |
1.953 |
-0.714 |
CO |
Carbon monoxide |
1.239 |
1.953 |
-0.714 |
N2 |
Nitrogen diatomic |
1.018 |
1.710 |
-0.692 |
N2 |
Nitrogen diatomic |
1.018 |
1.710 |
-0.692 |
N2 |
Nitrogen diatomic |
1.018 |
1.710 |
-0.692 |
N2 |
Nitrogen diatomic |
1.018 |
1.710 |
-0.692 |
F2 |
Fluorine diatomic |
0.486 |
1.160 |
-0.674 |
F2 |
Fluorine diatomic |
0.486 |
1.160 |
-0.674 |
N |
Nitrogen atom |
0.449 |
1.100 |
-0.651 |
O |
Oxygen atom |
0.181 |
0.802 |
-0.621 |
HF |
Hydrogen fluoride |
0.262 |
0.800 |
-0.538 |
HF |
Hydrogen fluoride |
0.262 |
0.800 |
-0.538 |
F |
Fluorine atom |
0.068 |
0.557 |
-0.489 |
F |
Fluorine atom |
0.068 |
0.557 |
-0.489 |
C10H8 |
Azulene |
15.031 |
15.520 |
-0.489 |
CO |
Carbon monoxide |
1.584 |
1.953 |
-0.369 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
Be |
Beryllium atom |
5.834 |
5.600 |
0.234 |
Be |
Beryllium atom |
5.834 |
5.600 |
0.234 |
MgO |
magnesium oxide |
7.136 |
1.750 |
5.386 |
CaO |
Calcium monoxide |
12.203 |
2.841 |
9.363 |
CaO |
Calcium monoxide |
12.203 |
2.841 |
9.363 |