species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.843 |
|
|
C60 |
Buckminsterfullerene |
68.735 |
79.000 |
-10.265 |
TiCl4 |
Titanium tetrachloride |
9.625 |
15.001 |
-5.376 |
C24H12 |
Coronene |
37.235 |
42.499 |
-5.264 |
C16H10 |
Pyrene |
24.621 |
29.720 |
-5.099 |
ClF3 |
Chlorine trifluoride |
2.718 |
7.483 |
-4.766 |
SiH3Cl |
chlorosilane |
4.407 |
9.113 |
-4.706 |
SiH3Cl |
chlorosilane |
4.409 |
9.113 |
-4.704 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.918 |
12.499 |
-4.581 |
C14H10 |
Anthracene |
22.298 |
26.700 |
-4.402 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.500 |
17.886 |
-4.386 |
PBr3 |
Phosphorus tribromide |
10.212 |
14.380 |
-4.168 |
C6H5Br |
bromobenzene |
10.718 |
14.700 |
-3.982 |
ClF3 |
Chlorine trifluoride |
3.596 |
7.483 |
-3.887 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.250 |
10.000 |
-3.750 |
NaLi |
lithium sodium |
36.289 |
39.999 |
-3.710 |
NaLi |
lithium sodium |
36.289 |
39.999 |
-3.710 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.310 |
10.000 |
-3.690 |
CHBr3 |
bromoform |
8.178 |
11.840 |
-3.662 |
PCl3 |
Phosphorus trichloride |
7.192 |
10.634 |
-3.442 |
GeCl4 |
Germanium Tetrachloride |
9.103 |
12.490 |
-3.388 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.914 |
11.301 |
-3.387 |
SiCl4 |
Silane, tetrachloro- |
7.947 |
11.269 |
-3.323 |
AsCl3 |
Arsenous trichloride |
8.244 |
11.370 |
-3.126 |
BBr3 |
Boron tribromide |
8.281 |
11.351 |
-3.070 |
CCl3CHO |
trichloroacetaldehyde |
7.445 |
10.500 |
-3.056 |
C5H12O |
1-Pentanol |
8.557 |
11.581 |
-3.024 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.638 |
15.610 |
-2.972 |
BCl3 |
Borane, trichloro- |
5.739 |
8.700 |
-2.961 |
BCl3 |
Borane, trichloro- |
5.739 |
8.700 |
-2.961 |
CCl4 |
Carbon tetrachloride |
7.052 |
10.002 |
-2.950 |
CCl4 |
Carbon tetrachloride |
7.053 |
10.002 |
-2.949 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.320 |
10.260 |
-2.941 |
C10H22 |
Decane |
16.251 |
19.100 |
-2.849 |
Cl2CS |
Thiophosgene |
6.745 |
9.573 |
-2.827 |
CH2Br2 |
dibromomethane |
5.877 |
8.680 |
-2.803 |
CH2Br2 |
dibromomethane |
5.877 |
8.680 |
-2.803 |
C10H8 |
naphthalene |
14.627 |
17.400 |
-2.773 |
C10H8 |
naphthalene |
14.627 |
17.400 |
-2.773 |
C9H20 |
Nonane |
14.635 |
17.370 |
-2.736 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.448 |
10.120 |
-2.671 |
CFCl3 |
Trichloromonofluoromethane |
5.591 |
8.249 |
-2.658 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.776 |
8.401 |
-2.624 |
C6H5OCH3 |
Anisole |
10.499 |
13.100 |
-2.601 |
C6H15N |
triethylamine |
10.787 |
13.380 |
-2.593 |
C6H5CHO |
benzaldehyde |
10.248 |
12.800 |
-2.552 |
CH2CHCHCH2 |
1,3-Butadiene |
6.349 |
8.881 |
-2.532 |
CS2 |
Carbon disulfide |
6.220 |
8.749 |
-2.529 |
CS2 |
Carbon disulfide |
6.220 |
8.749 |
-2.529 |
CHCl3 |
Chloroform |
5.607 |
8.129 |
-2.522 |
CHCl3 |
Chloroform |
5.607 |
8.129 |
-2.522 |
C5H11Cl |
Pentane, 1-chloro- |
9.525 |
12.000 |
-2.475 |
CHClCCl2 |
Trichloroethylene |
7.290 |
9.751 |
-2.461 |
CH2Cl2 |
Methylene chloride |
4.223 |
6.659 |
-2.436 |
CH2Cl2 |
Methylene chloride |
4.224 |
6.659 |
-2.435 |
CSe2 |
Carbon diselenide |
8.852 |
11.269 |
-2.417 |
CHFCl2 |
fluorodichloromethane |
4.210 |
6.611 |
-2.400 |
CH3CHBrCH3 |
i-propyl bromide |
7.221 |
9.600 |
-2.379 |
CCl2O |
Phosgene |
4.424 |
6.790 |
-2.366 |
C6H5CHCH2 |
Styrene |
12.045 |
14.409 |
-2.365 |
C2H6O2S |
Dimethyl sulfone |
6.056 |
8.401 |
-2.344 |
C2H6O2S |
Dimethyl sulfone |
6.056 |
8.401 |
-2.344 |
N2O4 |
Dinitrogen tetroxide |
4.167 |
6.495 |
-2.328 |
N2O4 |
Dinitrogen tetroxide |
4.168 |
6.495 |
-2.327 |
HCCCl |
Chloroacetylene |
3.745 |
6.070 |
-2.325 |
C2H3Br |
vinyl bromide |
5.274 |
7.590 |
-2.316 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.428 |
13.729 |
-2.302 |
HI |
Hydrogen iodide |
3.167 |
5.453 |
-2.286 |
HI |
Hydrogen iodide |
3.167 |
5.453 |
-2.286 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.753 |
8.030 |
-2.277 |
C8H18 |
Octane |
13.025 |
15.239 |
-2.214 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.938 |
8.150 |
-2.212 |
CF2Cl2 |
difluorodichloromethane |
4.166 |
6.370 |
-2.204 |
CF2Cl2 |
difluorodichloromethane |
4.166 |
6.370 |
-2.204 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.851 |
8.000 |
-2.150 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.015 |
8.161 |
-2.146 |
C3F8 |
perfluoropropane |
4.382 |
6.525 |
-2.142 |
CH3I |
methyl iodide |
5.186 |
7.325 |
-2.139 |
CH3I |
methyl iodide |
5.186 |
7.325 |
-2.139 |
C6H5OH |
phenol |
8.801 |
10.909 |
-2.109 |
Br2 |
Bromine diatomic |
4.331 |
6.431 |
-2.100 |
Br2 |
Bromine diatomic |
4.331 |
6.431 |
-2.100 |
C6H5NH2 |
aniline |
9.501 |
11.581 |
-2.080 |
C3H8O2 |
Methane, dimethoxy- |
5.625 |
7.700 |
-2.075 |
C12H10 |
biphenyl |
17.582 |
19.640 |
-2.058 |
CF3Br |
Bromotrifluoromethane |
3.602 |
5.650 |
-2.048 |
CF3Br |
Bromotrifluoromethane |
3.602 |
5.650 |
-2.048 |
BrCN |
Cyanogen bromide |
3.777 |
5.824 |
-2.047 |
BrCN |
Cyanogen bromide |
3.777 |
5.824 |
-2.047 |
C5H12 |
Propane, 2,2-dimethyl- |
8.194 |
10.240 |
-2.046 |
C3H7OC3H7 |
di-n-propyl ether |
10.176 |
12.219 |
-2.043 |
C6H4O2 |
parabenzoquinone |
9.198 |
11.229 |
-2.031 |
Si2H6 |
disilane |
7.385 |
9.410 |
-2.025 |
Si2H6 |
disilane |
7.385 |
9.410 |
-2.025 |
C6H5Cl |
chlorobenzene |
9.838 |
11.861 |
-2.023 |
CH2CHCHCH2 |
1,3-Butadiene |
6.861 |
8.881 |
-2.020 |
C5H12O |
Propane, 1-ethoxy- |
8.661 |
10.680 |
-2.019 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.832 |
7.830 |
-1.998 |
C6H10O |
cyclohexanone |
9.064 |
11.061 |
-1.997 |
BeH2 |
beryllium dihydride |
2.355 |
4.340 |
-1.985 |
BeH2 |
beryllium dihydride |
2.355 |
4.340 |
-1.985 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.023 |
8.000 |
-1.977 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.528 |
6.499 |
-1.972 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
C3H7OC3H7 |
di-n-propyl ether |
10.253 |
12.219 |
-1.966 |
C6H5F |
Fluorobenzene |
8.236 |
10.200 |
-1.964 |
C7H16 |
heptane |
11.418 |
13.371 |
-1.953 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.552 |
6.499 |
-1.948 |
C2H3Cl |
Ethene, chloro- |
4.470 |
6.410 |
-1.941 |
C6H10 |
1-Hexyne |
8.962 |
10.900 |
-1.939 |
C6H12 |
hex-1-ene |
9.725 |
11.650 |
-1.925 |
C5H10O |
3-Pentanone |
8.009 |
9.930 |
-1.921 |
C5H10O |
3-Pentanone |
8.009 |
9.930 |
-1.921 |
C10H16 |
adamantane |
14.011 |
15.930 |
-1.919 |
C3H8O2 |
Methane, dimethoxy- |
5.781 |
7.700 |
-1.918 |
CH3CH2Cl |
Ethyl chloride |
4.679 |
6.590 |
-1.911 |
C6H12 |
Cyclohexane |
9.092 |
11.000 |
-1.908 |
CH3CH2CH2Br |
n-propyl bromide |
7.165 |
9.070 |
-1.905 |
CH3SCH3 |
Dimethyl sulfide |
5.656 |
7.550 |
-1.894 |
CH3SCH3 |
Dimethyl sulfide |
5.657 |
7.550 |
-1.893 |
C2H8N2 |
Ethylenediamine |
5.318 |
7.200 |
-1.882 |
C5H5N |
Pyridine |
7.612 |
9.493 |
-1.882 |
C3H7NO |
dimethylformamide |
5.931 |
7.809 |
-1.879 |
C3H7NO |
dimethylformamide |
5.931 |
7.809 |
-1.879 |
SeF6 |
Selenium hexafluoride |
3.446 |
5.320 |
-1.873 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.099 |
7.969 |
-1.871 |
CH3Br |
methyl bromide |
3.739 |
5.610 |
-1.871 |
CH3Br |
methyl bromide |
3.739 |
5.610 |
-1.871 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.011 |
9.879 |
-1.869 |
CH2ClCH2OH |
2-Chloroethanol |
5.021 |
6.880 |
-1.859 |
C3H8O3 |
1,2,3-Propanetriol |
6.006 |
7.860 |
-1.853 |
PF3 |
Phosphorus trifluoride |
2.563 |
4.414 |
-1.851 |
C4H10O |
Methyl propyl ether |
7.011 |
8.860 |
-1.849 |
C6H12 |
Cyclohexane |
9.162 |
11.000 |
-1.838 |
CH3CH2CH2CN |
Butanenitrile |
6.571 |
8.400 |
-1.829 |
CF3Cl |
Methane, chlorotrifluoro- |
2.834 |
4.650 |
-1.816 |
CF3Cl |
Methane, chlorotrifluoro- |
2.834 |
4.650 |
-1.816 |
C5H11N |
Piperidine |
8.506 |
10.320 |
-1.814 |
C6H14 |
Hexane |
9.817 |
11.630 |
-1.813 |
C2H5Br |
Ethyl bromide |
5.501 |
7.280 |
-1.779 |
C2H5Br |
Ethyl bromide |
5.501 |
7.280 |
-1.779 |
C4H6O2 |
2,3-Butanedione |
6.432 |
8.201 |
-1.768 |
C5H11N |
Piperidine |
8.558 |
10.320 |
-1.762 |
C5H8O |
Cyclopentanone |
7.489 |
9.250 |
-1.761 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.009 |
7.769 |
-1.760 |
C4H8O2 |
Ethyl acetate |
6.861 |
8.620 |
-1.759 |
CH3CH2SH |
ethanethiol |
5.625 |
7.380 |
-1.755 |
CH3CH2SH |
ethanethiol |
5.625 |
7.380 |
-1.755 |
C2H4S |
Thiirane |
5.156 |
6.910 |
-1.754 |
C2H4S |
Thiirane |
5.156 |
6.910 |
-1.754 |
C3H7ONO |
Propyl nitrite |
6.746 |
8.500 |
-1.754 |
SF6 |
Sulfur Hexafluoride |
2.748 |
4.490 |
-1.742 |
SF6 |
Sulfur Hexafluoride |
2.748 |
4.490 |
-1.742 |
C5H10 |
2-Pentene, (E)- |
8.111 |
9.839 |
-1.729 |
CH3CH2COOH |
Propanoic Acid |
5.236 |
6.960 |
-1.724 |
C3H7ONO |
Propyl nitrite |
6.781 |
8.500 |
-1.719 |
NH2CH2CH2CH3 |
1-Propanamine |
5.981 |
7.700 |
-1.718 |
P |
Phosphorus atom |
1.915 |
3.630 |
-1.715 |
C4H5N |
Pyrrole |
6.228 |
7.940 |
-1.712 |
C4H5N |
Pyrrole |
6.228 |
7.940 |
-1.712 |
HBr |
hydrogen bromide |
1.906 |
3.616 |
-1.710 |
HBr |
hydrogen bromide |
1.906 |
3.616 |
-1.710 |
C4H8O2 |
1,4-Dioxane |
6.722 |
8.430 |
-1.708 |
CH3COCH2CH3 |
2-Butanone |
6.483 |
8.190 |
-1.707 |
CHOCHCHCH3 |
2-Butenal |
6.802 |
8.500 |
-1.698 |
CH3CH2SH |
ethanethiol |
5.687 |
7.380 |
-1.693 |
CHCCH2CH3 |
1-Butyne |
5.728 |
7.410 |
-1.682 |
C3H4N2 |
1H-Pyrazole |
5.557 |
7.230 |
-1.673 |
C2F6 |
hexafluoroethane |
3.012 |
4.668 |
-1.656 |
C4H10O |
Ethoxy ethane |
7.075 |
8.730 |
-1.655 |
C4H10O |
Ethoxy ethane |
7.076 |
8.730 |
-1.654 |
C5H12 |
Pentane |
8.226 |
9.879 |
-1.654 |
CHOCH2CH2CH3 |
Butanal |
6.531 |
8.180 |
-1.649 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.352 |
8.000 |
-1.648 |
C4H4O |
Furan |
5.582 |
7.230 |
-1.648 |
C4H4O |
Furan |
5.582 |
7.230 |
-1.647 |
C6H6 |
Benzene |
8.321 |
9.959 |
-1.639 |
C6H6 |
Benzene |
8.321 |
9.959 |
-1.639 |
CH3CCCH3 |
2-Butyne |
5.845 |
7.480 |
-1.635 |
H2Se |
Hydrogen selenide |
3.135 |
4.770 |
-1.635 |
H2Se |
Hydrogen selenide |
3.135 |
4.770 |
-1.635 |
OCS |
Carbonyl sulfide |
3.471 |
5.090 |
-1.619 |
OCS |
Carbonyl sulfide |
3.471 |
5.090 |
-1.619 |
C4H10O |
2-Butanol, (.+/-.)- |
6.952 |
8.570 |
-1.618 |
C3H6O3 |
1,3,5-Trioxane |
5.405 |
7.020 |
-1.614 |
C3H6O3 |
1,3,5-Trioxane |
5.405 |
7.020 |
-1.614 |
CH2CHCH2CH2CH3 |
1-pentene |
8.048 |
9.650 |
-1.602 |
CH3COOCH3 |
methyl acetate |
5.212 |
6.811 |
-1.599 |
CF3CHF2 |
pentafluoroethane |
3.027 |
4.623 |
-1.596 |
C4H10O |
1-Butanol |
6.975 |
8.570 |
-1.594 |
CH2FCl |
fluorochloromethane |
2.918 |
4.509 |
-1.591 |
HCOOC2H5 |
Ethyl formate |
5.309 |
6.880 |
-1.571 |
C3H4N2 |
1H-Imidazole |
5.519 |
7.090 |
-1.571 |
C3H4N2 |
1H-Imidazole |
5.519 |
7.090 |
-1.571 |
GeF4 |
Germanium tetrafluoride |
2.480 |
4.050 |
-1.570 |
GeF4 |
Germanium tetrafluoride |
2.480 |
4.050 |
-1.570 |
C5H10 |
Cyclopentane |
7.604 |
9.170 |
-1.566 |
C5H10 |
Cyclopentane |
7.604 |
9.170 |
-1.566 |
CHF2Cl |
difluorochloromethane |
2.884 |
4.440 |
-1.556 |
C6H5CN |
phenyl cyanide |
10.425 |
11.981 |
-1.556 |
CH2CHCHO |
Acrolein |
4.830 |
6.379 |
-1.549 |
C2H6O2 |
1,2-Ethanediol |
4.164 |
5.710 |
-1.546 |
CH2CHCH2CH2CH3 |
1-pentene |
8.119 |
9.650 |
-1.531 |
C4H4S |
Thiophene |
7.480 |
9.010 |
-1.529 |
C6F6 |
hexafluorobenzene |
8.071 |
9.580 |
-1.509 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.542 |
8.049 |
-1.507 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.102 |
9.591 |
-1.489 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.071 |
4.549 |
-1.478 |
CH3CCH |
propyne |
4.074 |
5.550 |
-1.476 |
CH3CCH |
propyne |
4.074 |
5.550 |
-1.476 |
C2H5SC2H5 |
Diethyl sulfide |
9.076 |
10.549 |
-1.473 |
H2S |
Hydrogen sulfide |
2.158 |
3.631 |
-1.473 |
H2S |
Hydrogen sulfide |
2.158 |
3.631 |
-1.472 |
H2S |
Hydrogen sulfide |
2.158 |
3.631 |
-1.472 |
Cl |
Chlorine atom |
0.712 |
2.180 |
-1.468 |
Cl |
Chlorine atom |
0.712 |
2.180 |
-1.468 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
CH3Cl |
Methyl chloride |
2.957 |
4.416 |
-1.459 |
CH3CH2NH2 |
Ethylamine |
4.413 |
5.870 |
-1.457 |
C4H2 |
Diacetylene |
5.358 |
6.811 |
-1.452 |
C4H2 |
Diacetylene |
5.358 |
6.811 |
-1.452 |
SO3 |
Sulfur trioxide |
2.856 |
4.297 |
-1.441 |
SO3 |
Sulfur trioxide |
2.857 |
4.297 |
-1.441 |
C3F6 |
hexafluoropropene |
4.398 |
5.838 |
-1.440 |
CH3COOH |
Acetic acid |
3.712 |
5.149 |
-1.437 |
CH3CONH2 |
Acetamide |
4.255 |
5.670 |
-1.415 |
CH3CH2CH2CH3 |
Butane |
6.606 |
8.020 |
-1.414 |
C4H5N |
(E)-2-Butenenitrile |
6.799 |
8.201 |
-1.402 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.481 |
7.880 |
-1.399 |
SiF4 |
Silicon tetrafluoride |
1.931 |
3.319 |
-1.388 |
CH3CH2CHO |
Propanal |
4.965 |
6.350 |
-1.385 |
CH3CH2CHO |
Propanal |
4.966 |
6.350 |
-1.384 |
PF5 |
Phosphorus pentafluoride |
2.276 |
3.650 |
-1.374 |
PF5 |
Phosphorus pentafluoride |
2.276 |
3.650 |
-1.374 |
CH2CHCHO |
Acrolein |
5.007 |
6.379 |
-1.372 |
CH3CH2CH2CH3 |
Butane |
6.648 |
8.020 |
-1.371 |
CH3CH2CH2CH3 |
Butane |
6.648 |
8.020 |
-1.371 |
CH2CHCHO |
Acrolein |
5.008 |
6.379 |
-1.371 |
CH3CH(CH3)CH3 |
Isobutane |
6.643 |
8.009 |
-1.367 |
CH3CH(CH3)CH3 |
Isobutane |
6.643 |
8.009 |
-1.367 |
CH3OCHO |
methyl formate |
3.686 |
5.050 |
-1.364 |
CH3OCH3 |
Dimethyl ether |
3.806 |
5.160 |
-1.354 |
CH3OCH3 |
Dimethyl ether |
3.806 |
5.160 |
-1.354 |
SiH4 |
Silane |
3.435 |
4.777 |
-1.343 |
SiH4 |
Silane |
3.435 |
4.777 |
-1.343 |
SiH4 |
Silane |
3.435 |
4.777 |
-1.343 |
F2SO |
Thionyl Fluoride |
2.591 |
3.927 |
-1.336 |
CH2CHCH2CH3 |
1-Butene |
6.506 |
7.830 |
-1.324 |
CH2CHCH2CH3 |
1-Butene |
6.506 |
7.830 |
-1.324 |
CHONH2 |
formamide |
2.757 |
4.080 |
-1.322 |
CHONH2 |
formamide |
2.757 |
4.080 |
-1.322 |
CH3COCH3 |
Acetone |
4.970 |
6.270 |
-1.300 |
CH3COCH3 |
Acetone |
4.970 |
6.270 |
-1.300 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.589 |
7.880 |
-1.291 |
CH2CO |
Ketene |
3.117 |
4.400 |
-1.283 |
C2N2 |
Cyanogen |
3.732 |
5.015 |
-1.282 |
C2N2 |
Cyanogen |
3.732 |
5.015 |
-1.282 |
CH2CO |
Ketene |
3.118 |
4.400 |
-1.282 |
HCl |
Hydrogen chloride |
1.233 |
2.515 |
-1.282 |
HCl |
Hydrogen chloride |
1.233 |
2.515 |
-1.281 |
HCl |
Hydrogen chloride |
1.233 |
2.515 |
-1.281 |
C2H5CN |
ethyl cyanide |
4.969 |
6.240 |
-1.271 |
C3H7OH |
1-Propanol |
5.399 |
6.670 |
-1.271 |
CH3CH2OH |
Ethanol |
3.845 |
5.112 |
-1.268 |
CH3CH2OH |
Ethanol |
3.845 |
5.112 |
-1.268 |
AsH3 |
Arsine |
4.200 |
5.468 |
-1.268 |
AsH3 |
Arsine |
4.201 |
5.468 |
-1.267 |
C3H7OH |
1-Propanol |
5.403 |
6.670 |
-1.267 |
SO2 |
Sulfur dioxide |
2.622 |
3.882 |
-1.260 |
SO2 |
Sulfur dioxide |
2.623 |
3.882 |
-1.260 |
CH3SH |
Methanethiol |
3.928 |
5.186 |
-1.258 |
CH3SH |
Methanethiol |
3.928 |
5.186 |
-1.258 |
CH3SH |
Methanethiol |
3.928 |
5.186 |
-1.258 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.411 |
6.670 |
-1.258 |
CH3NO2 |
Methane, nitro- |
3.545 |
4.800 |
-1.255 |
CH3NO2 |
Methane, nitro- |
3.545 |
4.800 |
-1.255 |
N2H4 |
Hydrazine |
2.207 |
3.460 |
-1.253 |
N2H4 |
Hydrazine |
2.207 |
3.460 |
-1.253 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.153 |
4.400 |
-1.247 |
NF3 |
Nitrogen trifluoride |
1.611 |
2.810 |
-1.199 |
NF3 |
Nitrogen trifluoride |
1.611 |
2.810 |
-1.199 |
C3H5Cl |
1-Propene, 3-chloro- |
6.204 |
7.400 |
-1.197 |
As4 |
Arsenic tetramer |
16.113 |
17.293 |
-1.180 |
CF4 |
Carbon tetrafluoride |
1.664 |
2.824 |
-1.160 |
Ar |
Argon atom |
0.513 |
1.664 |
-1.151 |
CH2CHCH3 |
Propene |
4.866 |
5.990 |
-1.124 |
CH2CHCH3 |
Propene |
4.866 |
5.990 |
-1.124 |
CHF3 |
Methane, trifluoro- |
1.683 |
2.801 |
-1.118 |
CHF3 |
Methane, trifluoro- |
1.683 |
2.801 |
-1.118 |
HCOOH |
Formic acid |
2.202 |
3.319 |
-1.117 |
HCOOH |
Formic acid |
2.202 |
3.319 |
-1.117 |
HCOOH |
Formic acid |
2.203 |
3.319 |
-1.117 |
C2H4O |
Ethylene oxide |
3.317 |
4.431 |
-1.114 |
C2H4O |
Ethylene oxide |
3.317 |
4.431 |
-1.114 |
C2H2 |
Acetylene |
2.374 |
3.487 |
-1.113 |
C2H2 |
Acetylene |
2.374 |
3.487 |
-1.113 |
C3H6 |
Cyclopropane |
4.542 |
5.640 |
-1.098 |
C3H6 |
Cyclopropane |
4.542 |
5.640 |
-1.098 |
N(CH3)3 |
Trimethylamine |
5.979 |
7.076 |
-1.097 |
HCOOH |
Formic acid |
2.235 |
3.319 |
-1.084 |
CH3NHCH3 |
Dimethylamine |
4.389 |
5.447 |
-1.058 |
O3 |
Ozone |
2.025 |
3.079 |
-1.054 |
O3 |
Ozone |
2.025 |
3.079 |
-1.054 |
CH2F2 |
Methane, difluoro- |
1.713 |
2.761 |
-1.048 |
CH2F2 |
Methane, difluoro- |
1.713 |
2.761 |
-1.048 |
P4 |
Phosphorus tetramer |
12.565 |
13.589 |
-1.024 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
C2H4 |
Ethylene |
3.197 |
4.188 |
-0.991 |
C2H4 |
Ethylene |
3.197 |
4.188 |
-0.991 |
C2H4 |
Ethylene |
3.197 |
4.188 |
-0.991 |
PH3 |
Phosphine |
3.257 |
4.237 |
-0.980 |
PH3 |
Phosphine |
3.257 |
4.237 |
-0.979 |
PH3 |
Phosphine |
3.257 |
4.237 |
-0.979 |
BF3 |
Borane, trifluoro- |
1.447 |
2.420 |
-0.973 |
CH3OH |
Methyl alcohol |
2.238 |
3.210 |
-0.971 |
CH3OH |
Methyl alcohol |
2.238 |
3.210 |
-0.971 |
CH3OH |
Methyl alcohol |
2.239 |
3.210 |
-0.971 |
CH3NH2 |
methyl amine |
2.799 |
3.754 |
-0.955 |
CH3NH2 |
methyl amine |
2.799 |
3.754 |
-0.955 |
CH3NH2 |
methyl amine |
2.799 |
3.754 |
-0.955 |
H2CO |
Formaldehyde |
1.863 |
2.770 |
-0.907 |
H2CO |
Formaldehyde |
1.863 |
2.770 |
-0.907 |
H2CO |
Formaldehyde |
1.863 |
2.770 |
-0.907 |
CH3CN |
Acetonitrile |
3.387 |
4.280 |
-0.893 |
CH3CN |
Acetonitrile |
3.387 |
4.280 |
-0.893 |
NH3 |
Ammonia |
1.236 |
2.103 |
-0.867 |
NH3 |
Ammonia |
1.236 |
2.103 |
-0.867 |
NH3 |
Ammonia |
1.236 |
2.103 |
-0.867 |
C3H2N2 |
Malononitrile |
4.941 |
5.790 |
-0.848 |
C3H8 |
Propane |
5.075 |
5.921 |
-0.847 |
C3H8 |
Propane |
5.075 |
5.921 |
-0.847 |
C3H8 |
Propane |
5.075 |
5.921 |
-0.847 |
CH2CCH2 |
allene |
4.854 |
5.690 |
-0.836 |
CH2CCH2 |
allene |
4.854 |
5.690 |
-0.836 |
CH3CHO |
Acetaldehyde |
3.459 |
4.278 |
-0.819 |
CH3CHO |
Acetaldehyde |
3.459 |
4.278 |
-0.819 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
C2H5F |
fluoroethane |
3.357 |
4.164 |
-0.807 |
C2H6 |
Ethane |
3.434 |
4.226 |
-0.792 |
HCN |
Hydrogen cyanide |
1.810 |
2.593 |
-0.783 |
HCN |
Hydrogen cyanide |
1.810 |
2.593 |
-0.783 |
HCN |
Hydrogen cyanide |
1.810 |
2.593 |
-0.783 |
H2O |
Water |
0.720 |
1.501 |
-0.781 |
H2O |
Water |
0.720 |
1.501 |
-0.781 |
CH3F |
Methyl fluoride |
1.783 |
2.540 |
-0.757 |
CH3F |
Methyl fluoride |
1.783 |
2.540 |
-0.757 |
CH3F |
Methyl fluoride |
1.783 |
2.540 |
-0.757 |
C2H6 |
Ethane |
3.492 |
4.226 |
-0.734 |
C2H6 |
Ethane |
3.493 |
4.226 |
-0.734 |
C2H6 |
Ethane |
3.493 |
4.226 |
-0.734 |
B2H6 |
Diborane |
4.392 |
5.115 |
-0.723 |
B2H6 |
Diborane |
4.392 |
5.115 |
-0.723 |
B3N3H6 |
borazine |
7.294 |
8.000 |
-0.707 |
FCN |
Cyanogen fluoride |
1.871 |
2.550 |
-0.679 |
O2 |
Oxygen diatomic |
0.907 |
1.562 |
-0.655 |
N2 |
Nitrogen diatomic |
1.078 |
1.710 |
-0.632 |
C5H8 |
Spiropentane |
7.430 |
8.049 |
-0.620 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
N |
Nitrogen atom |
0.491 |
1.100 |
-0.609 |
C5H12 |
Butane, 2-methyl- |
8.172 |
8.770 |
-0.597 |
GeH4 |
Germane |
4.187 |
4.770 |
-0.583 |
GeH4 |
Germane |
4.188 |
4.770 |
-0.582 |
CO |
Carbon monoxide |
1.385 |
1.953 |
-0.568 |
CH4 |
Methane |
1.885 |
2.448 |
-0.563 |
CH4 |
Methane |
1.885 |
2.448 |
-0.563 |
CH4 |
Methane |
1.885 |
2.448 |
-0.563 |
C |
Carbon atom |
1.222 |
1.760 |
-0.538 |
C |
Carbon atom |
1.222 |
1.760 |
-0.538 |
CO |
Carbon monoxide |
1.429 |
1.953 |
-0.525 |
CO |
Carbon monoxide |
1.429 |
1.953 |
-0.525 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O |
Oxygen atom |
0.295 |
0.802 |
-0.507 |
F2 |
Fluorine diatomic |
0.678 |
1.160 |
-0.482 |
F2 |
Fluorine diatomic |
0.678 |
1.160 |
-0.482 |
B |
Boron atom |
2.557 |
3.030 |
-0.473 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
HF |
Hydrogen fluoride |
0.333 |
0.800 |
-0.467 |
HF |
Hydrogen fluoride |
0.333 |
0.800 |
-0.467 |
N |
Nitrogen atom |
0.667 |
1.100 |
-0.433 |
F |
Fluorine atom |
0.150 |
0.557 |
-0.407 |
F |
Fluorine atom |
0.150 |
0.557 |
-0.407 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
Li |
Lithium atom |
25.138 |
24.330 |
0.808 |
Li |
Lithium atom |
25.138 |
24.330 |
0.808 |
C10H8 |
Azulene |
16.429 |
15.520 |
0.909 |
Be |
Beryllium atom |
6.570 |
5.600 |
0.970 |
Be |
Beryllium atom |
6.570 |
5.600 |
0.970 |
CaO |
Calcium monoxide |
4.427 |
2.841 |
1.587 |
CaO |
Calcium monoxide |
4.427 |
2.841 |
1.587 |
Na |
Sodium atom |
27.991 |
24.110 |
3.882 |
MgO |
magnesium oxide |
10.215 |
1.750 |
8.464 |