species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.362 |
|
|
C60 |
Buckminsterfullerene |
70.708 |
79.000 |
-8.292 |
NaLi |
lithium sodium |
32.387 |
39.999 |
-7.613 |
Li |
Lithium atom |
18.223 |
24.330 |
-6.107 |
Li |
Lithium atom |
18.223 |
24.330 |
-6.107 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.323 |
12.499 |
-4.176 |
ClF3 |
Chlorine trifluoride |
3.308 |
7.483 |
-4.176 |
SiH3Cl |
chlorosilane |
5.090 |
9.113 |
-4.024 |
SiH3Cl |
chlorosilane |
5.106 |
9.113 |
-4.008 |
C16H10 |
Pyrene |
25.751 |
29.720 |
-3.969 |
ClF3 |
Chlorine trifluoride |
3.846 |
7.483 |
-3.637 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.640 |
10.000 |
-3.360 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.714 |
10.000 |
-3.286 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.402 |
11.301 |
-2.899 |
TiCl4 |
Titanium tetrachloride |
12.158 |
15.001 |
-2.843 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.878 |
15.610 |
-2.732 |
C5H12O |
1-Pentanol |
8.981 |
11.581 |
-2.600 |
C24H12 |
Coronene |
39.904 |
42.499 |
-2.596 |
CH2CHCHCH2 |
1,3-Butadiene |
6.363 |
8.881 |
-2.518 |
C10H22 |
Decane |
16.730 |
19.100 |
-2.369 |
C9H20 |
Nonane |
15.041 |
17.370 |
-2.329 |
C10H8 |
naphthalene |
15.157 |
17.400 |
-2.243 |
C10H8 |
naphthalene |
15.157 |
17.400 |
-2.243 |
C6H15N |
triethylamine |
11.155 |
13.380 |
-2.224 |
As4 |
Arsenic tetramer |
15.074 |
17.293 |
-2.219 |
PCl3 |
Phosphorus trichloride |
8.546 |
10.634 |
-2.087 |
PBr3 |
Phosphorus tribromide |
12.326 |
14.380 |
-2.054 |
CH2CHCHCH2 |
1,3-Butadiene |
6.844 |
8.881 |
-2.036 |
C6H5OCH3 |
Anisole |
11.070 |
13.100 |
-2.029 |
C6H5CHO |
benzaldehyde |
10.788 |
12.800 |
-2.012 |
AsCl3 |
Arsenous trichloride |
9.376 |
11.370 |
-1.995 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.894 |
17.886 |
-1.992 |
CS2 |
Carbon disulfide |
6.768 |
8.749 |
-1.981 |
CS2 |
Carbon disulfide |
6.773 |
8.749 |
-1.976 |
CSe2 |
Carbon diselenide |
9.309 |
11.269 |
-1.961 |
BCl3 |
Borane, trichloro- |
6.744 |
8.700 |
-1.956 |
C5H12 |
Propane, 2,2-dimethyl- |
8.295 |
10.240 |
-1.945 |
C6H5CHCH2 |
Styrene |
12.481 |
14.409 |
-1.928 |
BCl3 |
Borane, trichloro- |
6.774 |
8.700 |
-1.926 |
C5H11Cl |
Pentane, 1-chloro- |
10.087 |
12.000 |
-1.913 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.384 |
10.260 |
-1.876 |
CCl3CHO |
trichloroacetaldehyde |
8.658 |
10.500 |
-1.842 |
GeCl4 |
Germanium Tetrachloride |
10.658 |
12.490 |
-1.833 |
HCCCl |
Chloroacetylene |
4.238 |
6.070 |
-1.832 |
C8H18 |
Octane |
13.420 |
15.239 |
-1.819 |
Cl2CS |
Thiophosgene |
7.774 |
9.573 |
-1.799 |
BeH2 |
beryllium dihydride |
2.555 |
4.340 |
-1.786 |
BeH2 |
beryllium dihydride |
2.555 |
4.340 |
-1.786 |
C6H12 |
Cyclohexane |
9.216 |
11.000 |
-1.784 |
C6H12 |
hex-1-ene |
9.879 |
11.650 |
-1.771 |
CH3CHBrCH3 |
i-propyl bromide |
7.836 |
9.600 |
-1.764 |
C2H6O2S |
Dimethyl sulfone |
6.671 |
8.401 |
-1.729 |
C2H6O2S |
Dimethyl sulfone |
6.671 |
8.401 |
-1.729 |
SiCl4 |
Silane, tetrachloro- |
9.553 |
11.269 |
-1.717 |
C6H5OH |
phenol |
9.206 |
10.909 |
-1.703 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.418 |
10.120 |
-1.701 |
C6H12 |
Cyclohexane |
9.319 |
11.000 |
-1.681 |
C5H5N |
Pyridine |
7.828 |
9.493 |
-1.665 |
CHBr3 |
bromoform |
10.176 |
11.840 |
-1.664 |
C6H5NH2 |
aniline |
9.929 |
11.581 |
-1.652 |
C10H16 |
adamantane |
14.284 |
15.930 |
-1.646 |
C7H16 |
heptane |
11.736 |
13.371 |
-1.635 |
CH2Cl2 |
Methylene chloride |
5.026 |
6.659 |
-1.634 |
C6H10O |
cyclohexanone |
9.437 |
11.061 |
-1.624 |
CH2Cl2 |
Methylene chloride |
5.042 |
6.659 |
-1.618 |
C6H5F |
Fluorobenzene |
8.584 |
10.200 |
-1.616 |
C3H7OC3H7 |
di-n-propyl ether |
10.604 |
12.219 |
-1.615 |
C6H10 |
1-Hexyne |
9.304 |
10.900 |
-1.596 |
C2H3Br |
vinyl bromide |
6.009 |
7.590 |
-1.581 |
C4H5N |
Pyrrole |
6.369 |
7.940 |
-1.571 |
C4H5N |
Pyrrole |
6.369 |
7.940 |
-1.571 |
C5H12O |
Propane, 1-ethoxy- |
9.111 |
10.680 |
-1.568 |
CH3SCH3 |
Dimethyl sulfide |
5.984 |
7.550 |
-1.566 |
C2H3Cl |
Ethene, chloro- |
4.845 |
6.410 |
-1.566 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.314 |
9.879 |
-1.566 |
C6H14 |
Hexane |
10.066 |
11.630 |
-1.563 |
C5H10 |
2-Pentene, (E)- |
8.284 |
9.839 |
-1.556 |
C2H8N2 |
Ethylenediamine |
5.650 |
7.200 |
-1.550 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.219 |
7.769 |
-1.550 |
CH3SCH3 |
Dimethyl sulfide |
6.000 |
7.550 |
-1.550 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.851 |
8.401 |
-1.549 |
C6H4O2 |
parabenzoquinone |
9.682 |
11.229 |
-1.547 |
CH2CHCH2CH2CH3 |
1-pentene |
8.106 |
9.650 |
-1.544 |
C5H10O |
3-Pentanone |
8.388 |
9.930 |
-1.542 |
C6H5CH3 |
toluene |
10.322 |
11.861 |
-1.539 |
CCl4 |
Carbon tetrachloride |
8.466 |
10.002 |
-1.536 |
C6H6 |
Benzene |
8.427 |
9.959 |
-1.532 |
CH3CH2CH2CN |
Butanenitrile |
6.873 |
8.400 |
-1.527 |
C5H11N |
Piperidine |
8.803 |
10.320 |
-1.516 |
NH2CH2CH2CH3 |
1-Propanamine |
6.184 |
7.700 |
-1.516 |
CH3CH2Cl |
Ethyl chloride |
5.074 |
6.590 |
-1.515 |
C2H4S |
Thiirane |
5.400 |
6.910 |
-1.510 |
C2H4S |
Thiirane |
5.400 |
6.910 |
-1.510 |
C3H7OC3H7 |
di-n-propyl ether |
10.710 |
12.219 |
-1.510 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.524 |
8.030 |
-1.506 |
CCl4 |
Carbon tetrachloride |
8.498 |
10.002 |
-1.505 |
C6H6 |
Benzene |
8.455 |
9.959 |
-1.504 |
CHCCH2CH3 |
1-Butyne |
5.916 |
7.410 |
-1.494 |
NH2CH2CH2CH3 |
1-Propanamine |
6.210 |
7.700 |
-1.490 |
Si2H6 |
disilane |
7.921 |
9.410 |
-1.489 |
Si2H6 |
disilane |
7.921 |
9.410 |
-1.489 |
C5H10 |
Cyclopentane |
7.690 |
9.170 |
-1.479 |
C5H10 |
Cyclopentane |
7.690 |
9.170 |
-1.479 |
N2O4 |
Dinitrogen tetroxide |
5.018 |
6.495 |
-1.477 |
C5H8O |
Cyclopentanone |
7.776 |
9.250 |
-1.474 |
C5H12 |
Pentane |
8.406 |
9.879 |
-1.473 |
C4H10O |
Methyl propyl ether |
7.393 |
8.860 |
-1.467 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.505 |
7.969 |
-1.465 |
C4H4O |
Furan |
5.767 |
7.230 |
-1.463 |
C5H11N |
Piperidine |
8.858 |
10.320 |
-1.461 |
CH3CH2SH |
ethanethiol |
5.919 |
7.380 |
-1.461 |
C5H10O |
2-Pentanone |
8.470 |
9.930 |
-1.460 |
C6H5Cl |
chlorobenzene |
10.406 |
11.861 |
-1.455 |
C3H4N2 |
1H-Pyrazole |
5.778 |
7.230 |
-1.452 |
P4 |
Phosphorus tetramer |
12.139 |
13.589 |
-1.449 |
CH3CH2SH |
ethanethiol |
5.937 |
7.380 |
-1.443 |
CH3CH2SH |
ethanethiol |
5.937 |
7.380 |
-1.443 |
C4H4O |
Furan |
5.788 |
7.230 |
-1.442 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.720 |
8.161 |
-1.440 |
CH3CH2SH |
ethanethiol |
5.944 |
7.380 |
-1.436 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.571 |
8.000 |
-1.429 |
CHCl3 |
Chloroform |
6.735 |
8.129 |
-1.395 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.762 |
8.150 |
-1.388 |
CHCl3 |
Chloroform |
6.760 |
8.129 |
-1.369 |
CHFCl2 |
fluorodichloromethane |
5.241 |
6.611 |
-1.369 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.135 |
6.499 |
-1.365 |
CH3COCH2CH3 |
2-Butanone |
6.827 |
8.190 |
-1.363 |
CCl2O |
Phosgene |
5.435 |
6.790 |
-1.354 |
C3H4N2 |
1H-Imidazole |
5.748 |
7.090 |
-1.341 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.394 |
13.729 |
-1.336 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.164 |
6.499 |
-1.335 |
CH3CH2CH2CH3 |
Butane |
6.693 |
8.020 |
-1.326 |
C3H4N2 |
1H-Imidazole |
5.770 |
7.090 |
-1.320 |
CH2Br2 |
dibromomethane |
7.364 |
8.680 |
-1.316 |
CH2Br2 |
dibromomethane |
7.364 |
8.680 |
-1.316 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.564 |
7.880 |
-1.316 |
CH2CHCHO |
Acrolein |
5.066 |
6.379 |
-1.313 |
CFCl3 |
Trichloromonofluoromethane |
6.939 |
8.249 |
-1.310 |
CHClCCl2 |
Trichloroethylene |
8.442 |
9.751 |
-1.309 |
CHOCH2CH2CH3 |
Butanal |
6.882 |
8.180 |
-1.297 |
C4H6O2 |
2,3-Butanedione |
6.905 |
8.201 |
-1.296 |
C4H10O |
Ethoxy ethane |
7.439 |
8.730 |
-1.291 |
C6H5NO2 |
Nitrobenzene |
10.969 |
12.259 |
-1.291 |
CH2CHCH2CH3 |
1-Butene |
6.540 |
7.830 |
-1.290 |
C4H10O |
2-Butanol, (.+/-.)- |
7.282 |
8.570 |
-1.288 |
CHOCHCHCH3 |
2-Butenal |
7.214 |
8.500 |
-1.286 |
CH3CCH |
propyne |
4.270 |
5.550 |
-1.280 |
CH3CCH |
propyne |
4.270 |
5.550 |
-1.280 |
CH2ClCH2OH |
2-Chloroethanol |
5.602 |
6.880 |
-1.279 |
CH3CH(CH3)CH3 |
Isobutane |
6.732 |
8.009 |
-1.277 |
CH3CH(CH3)CH3 |
Isobutane |
6.732 |
8.009 |
-1.277 |
CH3CH2CH2CH3 |
Butane |
6.744 |
8.020 |
-1.276 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.555 |
7.830 |
-1.275 |
CH2CHCH2CH3 |
1-Butene |
6.562 |
7.830 |
-1.268 |
C4H10O |
1-Butanol |
7.302 |
8.570 |
-1.268 |
C3H8O2 |
Methane, dimethoxy- |
6.432 |
7.700 |
-1.268 |
CH3CH2COOH |
Propanoic Acid |
5.698 |
6.960 |
-1.262 |
CH3CH2NH2 |
Ethylamine |
4.613 |
5.870 |
-1.257 |
C4H10O |
Ethoxy ethane |
7.475 |
8.730 |
-1.254 |
CH3CH2CH2CH3 |
Butane |
6.768 |
8.020 |
-1.252 |
C3H7NO |
dimethylformamide |
6.560 |
7.809 |
-1.249 |
C3H7NO |
dimethylformamide |
6.560 |
7.809 |
-1.249 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.814 |
8.049 |
-1.235 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.779 |
8.000 |
-1.221 |
Cl2 |
Chlorine diatomic |
3.393 |
4.610 |
-1.217 |
CH3CCCH3 |
2-Butyne |
6.269 |
7.480 |
-1.212 |
Cl2 |
Chlorine diatomic |
3.399 |
4.610 |
-1.211 |
C4H4S |
Thiophene |
7.810 |
9.010 |
-1.200 |
C3H7ONO |
Propyl nitrite |
7.305 |
8.500 |
-1.195 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.806 |
8.000 |
-1.194 |
P |
Phosphorus atom |
2.440 |
3.630 |
-1.190 |
C4H8O2 |
Ethyl acetate |
7.433 |
8.620 |
-1.187 |
CH3CH2CH2Br |
n-propyl bromide |
7.894 |
9.070 |
-1.176 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.420 |
9.591 |
-1.171 |
CH2CHCHO |
Acrolein |
5.214 |
6.379 |
-1.165 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.723 |
7.880 |
-1.158 |
PF3 |
Phosphorus trifluoride |
3.268 |
4.414 |
-1.146 |
CH2CHCHO |
Acrolein |
5.234 |
6.379 |
-1.145 |
C3H8O3 |
1,2,3-Propanetriol |
6.717 |
7.860 |
-1.142 |
CH2CO |
Ketene |
3.269 |
4.400 |
-1.131 |
BrCN |
Cyanogen bromide |
4.696 |
5.824 |
-1.128 |
BrCN |
Cyanogen bromide |
4.696 |
5.824 |
-1.128 |
C4H8O2 |
1,4-Dioxane |
7.308 |
8.430 |
-1.122 |
CH2CO |
Ketene |
3.279 |
4.400 |
-1.121 |
CH3CH2CHO |
Propanal |
5.233 |
6.350 |
-1.117 |
BBr3 |
Boron tribromide |
10.237 |
11.351 |
-1.114 |
CH2CHCH3 |
Propene |
4.879 |
5.990 |
-1.110 |
C4H2 |
Diacetylene |
5.703 |
6.811 |
-1.107 |
C4H2 |
Diacetylene |
5.703 |
6.811 |
-1.107 |
C2H5SC2H5 |
Diethyl sulfide |
9.447 |
10.549 |
-1.102 |
C3H7ONO |
Propyl nitrite |
7.399 |
8.500 |
-1.100 |
CH2CHCH3 |
Propene |
4.894 |
5.990 |
-1.095 |
CH3CH2CHO |
Propanal |
5.255 |
6.350 |
-1.094 |
C3H6 |
Cyclopropane |
4.547 |
5.640 |
-1.093 |
C3H6 |
Cyclopropane |
4.561 |
5.640 |
-1.079 |
C2H6O2 |
1,2-Ethanediol |
4.636 |
5.710 |
-1.074 |
C2H2 |
Acetylene |
2.418 |
3.487 |
-1.069 |
C2H2 |
Acetylene |
2.422 |
3.487 |
-1.065 |
C2H5Br |
Ethyl bromide |
6.217 |
7.280 |
-1.064 |
HCOOC2H5 |
Ethyl formate |
5.829 |
6.880 |
-1.051 |
H2S |
Hydrogen sulfide |
2.580 |
3.631 |
-1.051 |
H2S |
Hydrogen sulfide |
2.582 |
3.631 |
-1.049 |
H2S |
Hydrogen sulfide |
2.582 |
3.631 |
-1.049 |
CH3COCH3 |
Acetone |
5.229 |
6.270 |
-1.040 |
CF2Cl2 |
difluorodichloromethane |
5.330 |
6.370 |
-1.040 |
CH3Br |
methyl bromide |
4.571 |
5.610 |
-1.039 |
CH3Br |
methyl bromide |
4.571 |
5.610 |
-1.039 |
OCS |
Carbonyl sulfide |
4.052 |
5.090 |
-1.038 |
C2H4 |
Ethylene |
3.157 |
4.188 |
-1.030 |
OCS |
Carbonyl sulfide |
4.060 |
5.090 |
-1.030 |
CH3OCH3 |
Dimethyl ether |
4.131 |
5.160 |
-1.029 |
C4H5N |
(E)-2-Butenenitrile |
7.173 |
8.201 |
-1.027 |
C2H4 |
Ethylene |
3.164 |
4.188 |
-1.024 |
C2H4 |
Ethylene |
3.164 |
4.188 |
-1.024 |
C2H5CN |
ethyl cyanide |
5.218 |
6.240 |
-1.023 |
SiH4 |
Silane |
3.756 |
4.777 |
-1.022 |
SiH4 |
Silane |
3.756 |
4.777 |
-1.022 |
CH3COCH3 |
Acetone |
5.253 |
6.270 |
-1.017 |
CH3Cl |
Methyl chloride |
3.399 |
4.416 |
-1.017 |
CF2Cl2 |
difluorodichloromethane |
5.354 |
6.370 |
-1.016 |
CH3CH2OH |
Ethanol |
4.098 |
5.112 |
-1.014 |
SeF6 |
Selenium hexafluoride |
4.306 |
5.320 |
-1.014 |
H2Se |
Hydrogen selenide |
3.757 |
4.770 |
-1.013 |
H2Se |
Hydrogen selenide |
3.757 |
4.770 |
-1.013 |
CH3COOCH3 |
methyl acetate |
5.798 |
6.811 |
-1.013 |
CH3Cl |
Methyl chloride |
3.406 |
4.416 |
-1.010 |
CH3Cl |
Methyl chloride |
3.406 |
4.416 |
-1.010 |
CH3OCH3 |
Dimethyl ether |
4.151 |
5.160 |
-1.009 |
N2H4 |
Hydrazine |
2.451 |
3.460 |
-1.009 |
N2H4 |
Hydrazine |
2.451 |
3.460 |
-1.009 |
SiH4 |
Silane |
3.769 |
4.777 |
-1.009 |
C3H7OH |
1-Propanol |
5.671 |
6.670 |
-0.999 |
CH3CH2OH |
Ethanol |
4.116 |
5.112 |
-0.997 |
CH3COOH |
Acetic acid |
4.161 |
5.149 |
-0.988 |
CH3CONH2 |
Acetamide |
4.695 |
5.670 |
-0.975 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.699 |
6.670 |
-0.970 |
C3H7OH |
1-Propanol |
5.703 |
6.670 |
-0.966 |
AsH3 |
Arsine |
4.502 |
5.468 |
-0.966 |
B |
Boron atom |
2.069 |
3.030 |
-0.961 |
B |
Boron atom |
2.069 |
3.030 |
-0.961 |
O3 |
Ozone |
2.120 |
3.079 |
-0.959 |
O3 |
Ozone |
2.122 |
3.079 |
-0.957 |
CHONH2 |
formamide |
3.157 |
4.080 |
-0.923 |
CHONH2 |
formamide |
3.157 |
4.080 |
-0.923 |
CHONH2 |
formamide |
3.157 |
4.080 |
-0.923 |
C2N2 |
Cyanogen |
4.094 |
5.015 |
-0.921 |
C2N2 |
Cyanogen |
4.094 |
5.015 |
-0.921 |
CH2FCl |
fluorochloromethane |
3.592 |
4.509 |
-0.917 |
CH3SH |
Methanethiol |
4.270 |
5.186 |
-0.917 |
CH3SH |
Methanethiol |
4.272 |
5.186 |
-0.915 |
CH3SH |
Methanethiol |
4.280 |
5.186 |
-0.907 |
CHONH2 |
formamide |
3.175 |
4.080 |
-0.905 |
C2H4O |
Ethylene oxide |
3.533 |
4.431 |
-0.898 |
C3H6O3 |
1,3,5-Trioxane |
6.122 |
7.020 |
-0.897 |
C3H6O3 |
1,3,5-Trioxane |
6.122 |
7.020 |
-0.897 |
CH2CCH2 |
allene |
4.793 |
5.690 |
-0.897 |
CH3NO2 |
Methane, nitro- |
3.907 |
4.800 |
-0.893 |
CH2CCH2 |
allene |
4.805 |
5.690 |
-0.885 |
C2H4O |
Ethylene oxide |
3.547 |
4.431 |
-0.884 |
CH3NO2 |
Methane, nitro- |
3.922 |
4.800 |
-0.877 |
CF3Cl |
Methane, chlorotrifluoro- |
3.781 |
4.650 |
-0.869 |
CH3OCHO |
methyl formate |
4.192 |
5.050 |
-0.858 |
SO2 |
Sulfur dioxide |
3.030 |
3.882 |
-0.852 |
CF3Cl |
Methane, chlorotrifluoro- |
3.800 |
4.650 |
-0.850 |
SO2 |
Sulfur dioxide |
3.042 |
3.882 |
-0.840 |
SO3 |
Sulfur trioxide |
3.462 |
4.297 |
-0.835 |
Cl |
Chlorine atom |
1.349 |
2.180 |
-0.831 |
Cl |
Chlorine atom |
1.350 |
2.180 |
-0.830 |
Cl |
Chlorine atom |
1.350 |
2.180 |
-0.830 |
SO3 |
Sulfur trioxide |
3.484 |
4.297 |
-0.814 |
PH3 |
Phosphine |
3.429 |
4.237 |
-0.808 |
B2H6 |
Diborane |
4.308 |
5.115 |
-0.807 |
PH3 |
Phosphine |
3.430 |
4.237 |
-0.807 |
PH3 |
Phosphine |
3.430 |
4.237 |
-0.807 |
C3H5Cl |
1-Propene, 3-chloro- |
6.594 |
7.400 |
-0.806 |
HCl |
Hydrogen chloride |
1.709 |
2.515 |
-0.805 |
HCl |
Hydrogen chloride |
1.711 |
2.515 |
-0.804 |
HCl |
Hydrogen chloride |
1.711 |
2.515 |
-0.804 |
B2H6 |
Diborane |
4.313 |
5.115 |
-0.803 |
CH3NHCH3 |
Dimethylamine |
4.654 |
5.447 |
-0.794 |
C3H8 |
Propane |
5.128 |
5.921 |
-0.793 |
C3H8 |
Propane |
5.129 |
5.921 |
-0.792 |
B2H6 |
Diborane |
4.324 |
5.115 |
-0.792 |
C3H8 |
Propane |
5.146 |
5.921 |
-0.775 |
CF3Br |
Bromotrifluoromethane |
4.878 |
5.650 |
-0.773 |
CF3Br |
Bromotrifluoromethane |
4.878 |
5.650 |
-0.773 |
N(CH3)3 |
Trimethylamine |
6.304 |
7.076 |
-0.772 |
CH3NH2 |
methyl amine |
2.981 |
3.754 |
-0.772 |
C3F8 |
perfluoropropane |
5.756 |
6.525 |
-0.769 |
CH3NH2 |
methyl amine |
2.994 |
3.754 |
-0.760 |
CH3NH2 |
methyl amine |
2.994 |
3.754 |
-0.760 |
NO2 |
Nitrogen dioxide |
2.167 |
2.910 |
-0.743 |
NO2 |
Nitrogen dioxide |
2.167 |
2.910 |
-0.743 |
NO2 |
Nitrogen dioxide |
2.171 |
2.910 |
-0.739 |
NO2 |
Nitrogen dioxide |
2.171 |
2.910 |
-0.739 |
C2H6 |
Ethane |
3.492 |
4.226 |
-0.734 |
HCOOH |
Formic acid |
2.601 |
3.319 |
-0.718 |
NH3 |
Ammonia |
1.387 |
2.103 |
-0.716 |
CH3OH |
Methyl alcohol |
2.495 |
3.210 |
-0.715 |
CH3OH |
Methyl alcohol |
2.495 |
3.210 |
-0.715 |
CHF2Cl |
difluorochloromethane |
3.729 |
4.440 |
-0.711 |
NH3 |
Ammonia |
1.393 |
2.103 |
-0.710 |
NH3 |
Ammonia |
1.393 |
2.103 |
-0.710 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.844 |
4.549 |
-0.705 |
CH3OH |
Methyl alcohol |
2.505 |
3.210 |
-0.705 |
HCOOH |
Formic acid |
2.615 |
3.319 |
-0.704 |
HCOOH |
Formic acid |
2.615 |
3.319 |
-0.704 |
Br2 |
Bromine diatomic |
5.728 |
6.431 |
-0.703 |
Br2 |
Bromine diatomic |
5.728 |
6.431 |
-0.703 |
F2SO |
Thionyl Fluoride |
3.230 |
3.927 |
-0.697 |
C2H6 |
Ethane |
3.538 |
4.226 |
-0.688 |
C2H6 |
Ethane |
3.539 |
4.226 |
-0.688 |
CF3CHF2 |
pentafluoroethane |
3.936 |
4.623 |
-0.688 |
HBr |
hydrogen bromide |
2.930 |
3.616 |
-0.686 |
HBr |
hydrogen bromide |
2.930 |
3.616 |
-0.686 |
H2CO |
Formaldehyde |
2.087 |
2.770 |
-0.683 |
N2O |
Nitrous oxide |
2.320 |
2.998 |
-0.678 |
C2H6 |
Ethane |
3.549 |
4.226 |
-0.678 |
H2CO |
Formaldehyde |
2.095 |
2.770 |
-0.674 |
H2CO |
Formaldehyde |
2.095 |
2.770 |
-0.674 |
HCOOH |
Formic acid |
2.646 |
3.319 |
-0.673 |
N2O |
Nitrous oxide |
2.326 |
2.998 |
-0.672 |
N2O |
Nitrous oxide |
2.326 |
2.998 |
-0.672 |
HCN |
Hydrogen cyanide |
1.925 |
2.593 |
-0.669 |
CH3CN |
Acetonitrile |
3.611 |
4.280 |
-0.669 |
C |
Carbon atom |
1.095 |
1.760 |
-0.665 |
C |
Carbon atom |
1.095 |
1.760 |
-0.665 |
HCN |
Hydrogen cyanide |
1.929 |
2.593 |
-0.664 |
HCN |
Hydrogen cyanide |
1.929 |
2.593 |
-0.664 |
SF6 |
Sulfur Hexafluoride |
3.833 |
4.490 |
-0.657 |
SF6 |
Sulfur Hexafluoride |
3.833 |
4.490 |
-0.657 |
CH3CN |
Acetonitrile |
3.623 |
4.280 |
-0.656 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.752 |
4.400 |
-0.648 |
H |
Hydrogen atom |
0.039 |
0.667 |
-0.628 |
H |
Hydrogen atom |
0.039 |
0.667 |
-0.628 |
C2F6 |
hexafluoroethane |
4.047 |
4.668 |
-0.621 |
Ar |
Argon atom |
1.046 |
1.664 |
-0.618 |
NF3 |
Nitrogen trifluoride |
2.199 |
2.810 |
-0.610 |
CH2F2 |
Methane, difluoro- |
2.167 |
2.761 |
-0.594 |
NF3 |
Nitrogen trifluoride |
2.216 |
2.810 |
-0.593 |
CH3CHO |
Acetaldehyde |
3.695 |
4.278 |
-0.583 |
CH2F2 |
Methane, difluoro- |
2.178 |
2.761 |
-0.583 |
H2O |
Water |
0.924 |
1.501 |
-0.577 |
H2O |
Water |
0.928 |
1.501 |
-0.573 |
C5H8 |
Spiropentane |
7.482 |
8.049 |
-0.568 |
CH3CHO |
Acetaldehyde |
3.711 |
4.278 |
-0.567 |
GeF4 |
Germanium tetrafluoride |
3.486 |
4.050 |
-0.564 |
CHF3 |
Methane, trifluoro- |
2.254 |
2.801 |
-0.547 |
CHF3 |
Methane, trifluoro- |
2.268 |
2.801 |
-0.533 |
GeF4 |
Germanium tetrafluoride |
3.523 |
4.050 |
-0.527 |
C2H5F |
fluoroethane |
3.652 |
4.164 |
-0.512 |
CH4 |
Methane |
1.956 |
2.448 |
-0.492 |
CH4 |
Methane |
1.957 |
2.448 |
-0.491 |
CH4 |
Methane |
1.960 |
2.448 |
-0.488 |
CF4 |
Carbon tetrafluoride |
2.346 |
2.824 |
-0.478 |
CH3F |
Methyl fluoride |
2.069 |
2.540 |
-0.471 |
CH3F |
Methyl fluoride |
2.069 |
2.540 |
-0.471 |
CH3F |
Methyl fluoride |
2.077 |
2.540 |
-0.463 |
CO2 |
Carbon dioxide |
2.045 |
2.507 |
-0.462 |
CO2 |
Carbon dioxide |
2.053 |
2.507 |
-0.454 |
CO2 |
Carbon dioxide |
2.053 |
2.507 |
-0.454 |
BF3 |
Borane, trifluoro- |
1.969 |
2.420 |
-0.451 |
C5H12 |
Butane, 2-methyl- |
8.330 |
8.770 |
-0.440 |
C3H2N2 |
Malononitrile |
5.351 |
5.790 |
-0.439 |
SiF4 |
Silicon tetrafluoride |
2.881 |
3.319 |
-0.438 |
O2 |
Oxygen diatomic |
1.124 |
1.562 |
-0.438 |
N |
Nitrogen atom |
0.668 |
1.100 |
-0.432 |
NO |
Nitric oxide |
1.274 |
1.698 |
-0.424 |
NO |
Nitric oxide |
1.276 |
1.698 |
-0.422 |
NO |
Nitric oxide |
1.276 |
1.698 |
-0.422 |
HD |
Deuterium hydride |
0.373 |
0.791 |
-0.417 |
H2 |
Hydrogen diatomic |
0.373 |
0.787 |
-0.414 |
H2 |
Hydrogen diatomic |
0.373 |
0.787 |
-0.414 |
CO |
Carbon monoxide |
1.540 |
1.953 |
-0.413 |
CO |
Carbon monoxide |
1.540 |
1.953 |
-0.413 |
D2 |
Deuterium diatomic |
0.373 |
0.783 |
-0.410 |
Be |
Beryllium atom |
5.196 |
5.600 |
-0.404 |
Be |
Beryllium atom |
5.196 |
5.600 |
-0.404 |
FCN |
Cyanogen fluoride |
2.163 |
2.550 |
-0.387 |
O2 |
Oxygen diatomic |
1.180 |
1.562 |
-0.382 |
O2 |
Oxygen diatomic |
1.181 |
1.562 |
-0.381 |
O2 |
Oxygen diatomic |
1.181 |
1.562 |
-0.381 |
FCN |
Cyanogen fluoride |
2.172 |
2.550 |
-0.378 |
N |
Nitrogen atom |
0.724 |
1.100 |
-0.376 |
C3F6 |
hexafluoropropene |
5.466 |
5.838 |
-0.373 |
PF5 |
Phosphorus pentafluoride |
3.277 |
3.650 |
-0.372 |
PF5 |
Phosphorus pentafluoride |
3.304 |
3.650 |
-0.346 |
N2 |
Nitrogen diatomic |
1.395 |
1.710 |
-0.315 |
N2 |
Nitrogen diatomic |
1.395 |
1.710 |
-0.315 |
N2 |
Nitrogen diatomic |
1.397 |
1.710 |
-0.313 |
N2 |
Nitrogen diatomic |
1.397 |
1.710 |
-0.313 |
O |
Oxygen atom |
0.490 |
0.802 |
-0.312 |
O |
Oxygen atom |
0.490 |
0.802 |
-0.312 |
HF |
Hydrogen fluoride |
0.561 |
0.800 |
-0.239 |
HF |
Hydrogen fluoride |
0.561 |
0.800 |
-0.239 |
CO |
Carbon monoxide |
1.733 |
1.953 |
-0.220 |
C6F6 |
hexafluorobenzene |
9.367 |
9.580 |
-0.213 |
F2 |
Fluorine diatomic |
0.957 |
1.160 |
-0.203 |
F2 |
Fluorine diatomic |
0.957 |
1.160 |
-0.203 |
F |
Fluorine atom |
0.379 |
0.557 |
-0.178 |
F |
Fluorine atom |
0.379 |
0.557 |
-0.178 |
H2+ |
Hydrogen cation |
0.313 |
0.469 |
-0.157 |
He |
Helium atom |
0.057 |
0.208 |
-0.151 |
B3N3H6 |
borazine |
7.876 |
8.000 |
-0.124 |
GeH4 |
Germane |
4.648 |
4.770 |
-0.122 |
GeH4 |
Germane |
4.649 |
4.770 |
-0.121 |
N2 |
Nitrogen diatomic |
1.786 |
1.710 |
0.076 |
C10H8 |
Azulene |
16.504 |
15.520 |
0.984 |
MgO |
magnesium oxide |
7.705 |
1.750 |
5.955 |
CaO |
Calcium monoxide |
11.217 |
2.841 |
8.376 |
CaO |
Calcium monoxide |
11.217 |
2.841 |
8.376 |