species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.519 |
|
|
NaLi |
lithium sodium |
33.236 |
39.999 |
-6.763 |
NaLi |
lithium sodium |
33.236 |
39.999 |
-6.763 |
C60 |
Buckminsterfullerene |
72.282 |
79.000 |
-6.718 |
ClF3 |
Chlorine trifluoride |
2.920 |
7.483 |
-4.564 |
SiH3Cl |
chlorosilane |
4.941 |
9.113 |
-4.173 |
SiH3Cl |
chlorosilane |
4.964 |
9.113 |
-4.150 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.545 |
12.499 |
-3.954 |
ClF3 |
Chlorine trifluoride |
3.534 |
7.483 |
-3.950 |
Li |
Lithium atom |
20.390 |
24.330 |
-3.940 |
Li |
Lithium atom |
20.390 |
24.330 |
-3.940 |
TiCl4 |
Titanium tetrachloride |
11.236 |
15.001 |
-3.764 |
PBr3 |
Phosphorus tribromide |
10.788 |
14.380 |
-3.591 |
C6H5Br |
bromobenzene |
11.286 |
14.700 |
-3.414 |
C16H10 |
Pyrene |
26.308 |
29.720 |
-3.412 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.674 |
10.000 |
-3.326 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.736 |
10.000 |
-3.264 |
CHBr3 |
bromoform |
8.605 |
11.840 |
-3.235 |
PCl3 |
Phosphorus trichloride |
7.797 |
10.634 |
-2.837 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.523 |
11.301 |
-2.778 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.113 |
17.886 |
-2.773 |
AsCl3 |
Arsenous trichloride |
8.719 |
11.370 |
-2.651 |
CH2Br2 |
dibromomethane |
6.120 |
8.680 |
-2.560 |
CH2Br2 |
dibromomethane |
6.120 |
8.680 |
-2.560 |
CSe2 |
Carbon diselenide |
8.721 |
11.269 |
-2.548 |
CS2 |
Carbon disulfide |
6.202 |
8.749 |
-2.547 |
CS2 |
Carbon disulfide |
6.211 |
8.749 |
-2.538 |
GeCl4 |
Germanium Tetrachloride |
10.024 |
12.490 |
-2.467 |
CCl4 |
Carbon tetrachloride |
7.542 |
10.002 |
-2.460 |
Cl2CS |
Thiophosgene |
7.127 |
9.573 |
-2.445 |
CCl3CHO |
trichloroacetaldehyde |
8.074 |
10.500 |
-2.426 |
CCl4 |
Carbon tetrachloride |
7.585 |
10.002 |
-2.417 |
SiCl4 |
Silane, tetrachloro- |
8.862 |
11.269 |
-2.407 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.853 |
10.260 |
-2.407 |
BCl3 |
Borane, trichloro- |
6.325 |
8.700 |
-2.375 |
BBr3 |
Boron tribromide |
8.999 |
11.351 |
-2.352 |
BCl3 |
Borane, trichloro- |
6.364 |
8.700 |
-2.336 |
CH2CHCHCH2 |
1,3-Butadiene |
6.595 |
8.881 |
-2.286 |
HI |
Hydrogen iodide |
3.231 |
5.453 |
-2.222 |
HI |
Hydrogen iodide |
3.231 |
5.453 |
-2.222 |
C5H12O |
1-Pentanol |
9.365 |
11.581 |
-2.215 |
CH2Cl2 |
Methylene chloride |
4.456 |
6.659 |
-2.203 |
CFCl3 |
Trichloromonofluoromethane |
6.049 |
8.249 |
-2.201 |
Br2 |
Bromine diatomic |
4.239 |
6.431 |
-2.192 |
Br2 |
Bromine diatomic |
4.239 |
6.431 |
-2.192 |
CH2Cl2 |
Methylene chloride |
4.478 |
6.659 |
-2.182 |
CHCl3 |
Chloroform |
5.975 |
8.129 |
-2.154 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.246 |
8.401 |
-2.154 |
HCCCl |
Chloroacetylene |
3.942 |
6.070 |
-2.128 |
C2H3Br |
vinyl bromide |
5.467 |
7.590 |
-2.123 |
CHCl3 |
Chloroform |
6.010 |
8.129 |
-2.120 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.016 |
10.120 |
-2.103 |
CH3I |
methyl iodide |
5.261 |
7.325 |
-2.064 |
CHFCl2 |
fluorodichloromethane |
4.559 |
6.611 |
-2.051 |
Cl2 |
Chlorine diatomic |
2.592 |
4.610 |
-2.018 |
CHClCCl2 |
Trichloroethylene |
7.739 |
9.751 |
-2.012 |
Cl2 |
Chlorine diatomic |
2.599 |
4.610 |
-2.011 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.041 |
8.030 |
-1.989 |
CCl2O |
Phosgene |
4.834 |
6.790 |
-1.956 |
CH3CHBrCH3 |
i-propyl bromide |
7.658 |
9.600 |
-1.942 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.682 |
15.610 |
-1.928 |
P |
Phosphorus atom |
1.724 |
3.630 |
-1.906 |
C24H12 |
Coronene |
40.613 |
42.499 |
-1.886 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.269 |
8.150 |
-1.881 |
C10H8 |
naphthalene |
15.540 |
17.400 |
-1.860 |
C10H8 |
naphthalene |
15.540 |
17.400 |
-1.860 |
CF2Cl2 |
difluorodichloromethane |
4.516 |
6.370 |
-1.854 |
C6H5CHO |
benzaldehyde |
10.946 |
12.800 |
-1.854 |
BrCN |
Cyanogen bromide |
3.996 |
5.824 |
-1.828 |
BrCN |
Cyanogen bromide |
3.996 |
5.824 |
-1.828 |
CF2Cl2 |
difluorodichloromethane |
4.545 |
6.370 |
-1.825 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.199 |
8.000 |
-1.802 |
C6H5CHO |
benzaldehyde |
11.005 |
12.800 |
-1.795 |
C6H5OCH3 |
Anisole |
11.317 |
13.100 |
-1.783 |
CH2CHCHCH2 |
1,3-Butadiene |
7.103 |
8.881 |
-1.778 |
N2O4 |
Dinitrogen tetroxide |
4.728 |
6.495 |
-1.767 |
CH3Br |
methyl bromide |
3.852 |
5.610 |
-1.758 |
CH3Br |
methyl bromide |
3.852 |
5.610 |
-1.758 |
C2H3Cl |
Ethene, chloro- |
4.660 |
6.410 |
-1.750 |
CF3Br |
Bromotrifluoromethane |
3.929 |
5.650 |
-1.721 |
CF3Br |
Bromotrifluoromethane |
3.929 |
5.650 |
-1.721 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.449 |
8.161 |
-1.712 |
BeH2 |
beryllium dihydride |
2.630 |
4.340 |
-1.710 |
BeH2 |
beryllium dihydride |
2.630 |
4.340 |
-1.710 |
C5H11Cl |
Pentane, 1-chloro- |
10.293 |
12.000 |
-1.707 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.143 |
7.830 |
-1.687 |
HBr |
hydrogen bromide |
1.975 |
3.616 |
-1.640 |
HBr |
hydrogen bromide |
1.975 |
3.616 |
-1.640 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.866 |
6.499 |
-1.633 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.113 |
13.729 |
-1.617 |
C2H4S |
Thiirane |
5.304 |
6.910 |
-1.606 |
C2H4S |
Thiirane |
5.304 |
6.910 |
-1.606 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.896 |
6.499 |
-1.604 |
As4 |
Arsenic tetramer |
15.693 |
17.293 |
-1.601 |
CH3CH2Cl |
Ethyl chloride |
4.990 |
6.590 |
-1.599 |
C6H5CHCH2 |
Styrene |
12.814 |
14.409 |
-1.595 |
CH3SCH3 |
Dimethyl sulfide |
5.969 |
7.550 |
-1.581 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.436 |
8.000 |
-1.564 |
CH3SCH3 |
Dimethyl sulfide |
5.992 |
7.550 |
-1.558 |
C2H6O2S |
Dimethyl sulfone |
6.847 |
8.401 |
-1.553 |
C2H6O2S |
Dimethyl sulfone |
6.847 |
8.401 |
-1.553 |
PF3 |
Phosphorus trifluoride |
2.866 |
4.414 |
-1.549 |
H2Se |
Hydrogen selenide |
3.225 |
4.770 |
-1.546 |
H2Se |
Hydrogen selenide |
3.225 |
4.770 |
-1.546 |
CF3Cl |
Methane, chlorotrifluoro- |
3.119 |
4.650 |
-1.531 |
C9H20 |
Nonane |
15.844 |
17.370 |
-1.526 |
C3F8 |
perfluoropropane |
5.000 |
6.525 |
-1.525 |
C6H5OH |
phenol |
9.385 |
10.909 |
-1.524 |
C6H15N |
triethylamine |
11.857 |
13.380 |
-1.522 |
C6H5F |
Fluorobenzene |
8.686 |
10.200 |
-1.514 |
CF3Cl |
Methane, chlorotrifluoro- |
3.140 |
4.650 |
-1.510 |
C2H5Br |
Ethyl bromide |
5.771 |
7.280 |
-1.509 |
C5H5N |
Pyridine |
7.997 |
9.493 |
-1.496 |
OCS |
Carbonyl sulfide |
3.599 |
5.090 |
-1.491 |
CH3CH2CH2Br |
n-propyl bromide |
7.580 |
9.070 |
-1.490 |
C6H4O2 |
parabenzoquinone |
9.742 |
11.229 |
-1.487 |
C10H22 |
Decane |
17.613 |
19.100 |
-1.486 |
OCS |
Carbonyl sulfide |
3.609 |
5.090 |
-1.481 |
C6H5Cl |
chlorobenzene |
10.383 |
11.861 |
-1.478 |
CH2ClCH2OH |
2-Chloroethanol |
5.416 |
6.880 |
-1.464 |
Cl |
Chlorine atom |
0.723 |
2.180 |
-1.457 |
Cl |
Chlorine atom |
0.724 |
2.180 |
-1.456 |
Cl |
Chlorine atom |
0.724 |
2.180 |
-1.456 |
CH3CH2SH |
ethanethiol |
5.973 |
7.380 |
-1.406 |
CH3CH2SH |
ethanethiol |
5.997 |
7.380 |
-1.382 |
CH3CH2SH |
ethanethiol |
5.997 |
7.380 |
-1.382 |
C6H5NH2 |
aniline |
10.204 |
11.581 |
-1.376 |
C4H5N |
Pyrrole |
6.584 |
7.940 |
-1.356 |
C4H5N |
Pyrrole |
6.584 |
7.940 |
-1.356 |
CH3CH2CH2CN |
Butanenitrile |
7.045 |
8.400 |
-1.355 |
CH2FCl |
fluorochloromethane |
3.155 |
4.509 |
-1.354 |
C5H12 |
Propane, 2,2-dimethyl- |
8.894 |
10.240 |
-1.345 |
C4H4O |
Furan |
5.887 |
7.230 |
-1.342 |
CH3Cl |
Methyl chloride |
3.087 |
4.416 |
-1.329 |
C3H4N2 |
1H-Pyrazole |
5.902 |
7.230 |
-1.328 |
C4H4O |
Furan |
5.912 |
7.230 |
-1.318 |
CH3Cl |
Methyl chloride |
3.098 |
4.416 |
-1.318 |
CH3Cl |
Methyl chloride |
3.098 |
4.416 |
-1.318 |
CH3CH2SH |
ethanethiol |
6.064 |
7.380 |
-1.316 |
H2S |
Hydrogen sulfide |
2.317 |
3.631 |
-1.313 |
C6H5NO2 |
Nitrobenzene |
10.948 |
12.259 |
-1.311 |
H2S |
Hydrogen sulfide |
2.323 |
3.631 |
-1.308 |
H2S |
Hydrogen sulfide |
2.323 |
3.631 |
-1.308 |
CHCCH2CH3 |
1-Butyne |
6.116 |
7.410 |
-1.294 |
C6H6 |
Benzene |
8.666 |
9.959 |
-1.294 |
C6H12 |
Cyclohexane |
9.708 |
11.000 |
-1.292 |
C2H8N2 |
Ethylenediamine |
5.917 |
7.200 |
-1.284 |
C6H12 |
hex-1-ene |
10.368 |
11.650 |
-1.282 |
C6H6 |
Benzene |
8.697 |
9.959 |
-1.262 |
C6H10O |
cyclohexanone |
9.799 |
11.061 |
-1.261 |
CHF2Cl |
difluorochloromethane |
3.179 |
4.440 |
-1.260 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.711 |
7.969 |
-1.258 |
CH2CHCHO |
Acrolein |
5.123 |
6.379 |
-1.257 |
C5H10O |
3-Pentanone |
8.682 |
9.930 |
-1.248 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.646 |
9.879 |
-1.234 |
C2F6 |
hexafluoroethane |
3.440 |
4.668 |
-1.228 |
C5H8O |
Cyclopentanone |
8.025 |
9.250 |
-1.225 |
C6H5CH3 |
toluene |
10.643 |
11.861 |
-1.218 |
O3 |
Ozone |
1.863 |
3.079 |
-1.217 |
O3 |
Ozone |
1.864 |
3.079 |
-1.215 |
C6H10 |
1-Hexyne |
9.687 |
10.900 |
-1.214 |
C4H6O2 |
2,3-Butanedione |
6.988 |
8.201 |
-1.212 |
C3H4N2 |
1H-Imidazole |
5.879 |
7.090 |
-1.211 |
SF6 |
Sulfur Hexafluoride |
3.280 |
4.490 |
-1.210 |
SF6 |
Sulfur Hexafluoride |
3.280 |
4.490 |
-1.210 |
CF3CHF2 |
pentafluoroethane |
3.418 |
4.623 |
-1.206 |
CH3CCH |
propyne |
4.349 |
5.550 |
-1.201 |
CH3CCH |
propyne |
4.349 |
5.550 |
-1.201 |
HCl |
Hydrogen chloride |
1.321 |
2.515 |
-1.194 |
HCl |
Hydrogen chloride |
1.324 |
2.515 |
-1.191 |
HCl |
Hydrogen chloride |
1.324 |
2.515 |
-1.191 |
CH3CH2COOH |
Propanoic Acid |
5.770 |
6.960 |
-1.190 |
NH2CH2CH2CH3 |
1-Propanamine |
6.514 |
7.700 |
-1.186 |
C3H4N2 |
1H-Imidazole |
5.905 |
7.090 |
-1.185 |
P4 |
Phosphorus tetramer |
12.404 |
13.589 |
-1.185 |
SeF6 |
Selenium hexafluoride |
4.136 |
5.320 |
-1.183 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.592 |
7.769 |
-1.177 |
C3H8O2 |
Methane, dimethoxy- |
6.524 |
7.700 |
-1.176 |
C4H10O |
Methyl propyl ether |
7.684 |
8.860 |
-1.176 |
C4H4S |
Thiophene |
7.834 |
9.010 |
-1.176 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.829 |
8.000 |
-1.172 |
C5H10 |
2-Pentene, (E)- |
8.673 |
9.839 |
-1.167 |
C6H12 |
Cyclohexane |
9.836 |
11.000 |
-1.164 |
C3H7NO |
dimethylformamide |
6.657 |
7.809 |
-1.152 |
C3H7NO |
dimethylformamide |
6.657 |
7.809 |
-1.152 |
NH2CH2CH2CH3 |
1-Propanamine |
6.548 |
7.700 |
-1.152 |
C5H12O |
Propane, 1-ethoxy- |
9.533 |
10.680 |
-1.147 |
CH2CO |
Ketene |
3.253 |
4.400 |
-1.147 |
Ar |
Argon atom |
0.524 |
1.664 |
-1.140 |
CH2CHCH2CH2CH3 |
1-pentene |
8.512 |
9.650 |
-1.138 |
CH2CO |
Ketene |
3.264 |
4.400 |
-1.136 |
CHOCHCHCH3 |
2-Butenal |
7.366 |
8.500 |
-1.134 |
C5H10O |
2-Pentanone |
8.799 |
9.930 |
-1.131 |
C3H7OC3H7 |
di-n-propyl ether |
11.095 |
12.219 |
-1.124 |
Si2H6 |
disilane |
8.285 |
9.410 |
-1.124 |
Si2H6 |
disilane |
8.285 |
9.410 |
-1.124 |
CH3COCH2CH3 |
2-Butanone |
7.072 |
8.190 |
-1.118 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.436 |
4.549 |
-1.113 |
AsH3 |
Arsine |
4.356 |
5.468 |
-1.112 |
CH3CCCH3 |
2-Butyne |
6.373 |
7.480 |
-1.107 |
C3H8O3 |
1,2,3-Propanetriol |
6.755 |
7.860 |
-1.104 |
C3H7ONO |
Propyl nitrite |
7.398 |
8.500 |
-1.102 |
CH2CHCHO |
Acrolein |
5.284 |
6.379 |
-1.095 |
C8H18 |
Octane |
14.159 |
15.239 |
-1.080 |
C5H11N |
Piperidine |
9.246 |
10.320 |
-1.073 |
CH2CHCHO |
Acrolein |
5.309 |
6.379 |
-1.071 |
SO2 |
Sulfur dioxide |
2.817 |
3.882 |
-1.065 |
C2H6O2 |
1,2-Ethanediol |
4.650 |
5.710 |
-1.060 |
CHOCH2CH2CH3 |
Butanal |
7.122 |
8.180 |
-1.057 |
SO2 |
Sulfur dioxide |
2.830 |
3.882 |
-1.053 |
CH3SH |
Methanethiol |
4.135 |
5.186 |
-1.052 |
C4H2 |
Diacetylene |
5.759 |
6.811 |
-1.052 |
C4H2 |
Diacetylene |
5.759 |
6.811 |
-1.052 |
CH3SH |
Methanethiol |
4.137 |
5.186 |
-1.050 |
C4H8O2 |
Ethyl acetate |
7.571 |
8.620 |
-1.049 |
C2N2 |
Cyanogen |
3.973 |
5.015 |
-1.041 |
C2N2 |
Cyanogen |
3.973 |
5.015 |
-1.041 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.009 |
8.049 |
-1.040 |
C2H2 |
Acetylene |
2.449 |
3.487 |
-1.038 |
CH3SH |
Methanethiol |
4.150 |
5.186 |
-1.036 |
C2H2 |
Acetylene |
2.454 |
3.487 |
-1.033 |
SO3 |
Sulfur trioxide |
3.278 |
4.297 |
-1.019 |
C3H7ONO |
Propyl nitrite |
7.484 |
8.500 |
-1.016 |
C3H7OC3H7 |
di-n-propyl ether |
11.207 |
12.219 |
-1.012 |
NF3 |
Nitrogen trifluoride |
1.801 |
2.810 |
-1.009 |
F2SO |
Thionyl Fluoride |
2.921 |
3.927 |
-1.006 |
HCOOC2H5 |
Ethyl formate |
5.875 |
6.880 |
-1.006 |
CH3NO2 |
Methane, nitro- |
3.794 |
4.800 |
-1.006 |
GeF4 |
Germanium tetrafluoride |
3.045 |
4.050 |
-1.005 |
N2H4 |
Hydrazine |
2.457 |
3.460 |
-1.004 |
N2H4 |
Hydrazine |
2.457 |
3.460 |
-1.004 |
CH3CH2NH2 |
Ethylamine |
4.868 |
5.870 |
-1.001 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.882 |
7.880 |
-0.999 |
CH3COOH |
Acetic acid |
4.151 |
5.149 |
-0.998 |
C5H11N |
Piperidine |
9.323 |
10.320 |
-0.997 |
SO3 |
Sulfur trioxide |
3.303 |
4.297 |
-0.995 |
NF3 |
Nitrogen trifluoride |
1.819 |
2.810 |
-0.991 |
C6H14 |
Hexane |
10.643 |
11.630 |
-0.987 |
CH3NO2 |
Methane, nitro- |
3.813 |
4.800 |
-0.987 |
C5H12 |
Pentane |
8.900 |
9.879 |
-0.980 |
C7H16 |
heptane |
12.394 |
13.371 |
-0.977 |
CH3COOCH3 |
methyl acetate |
5.835 |
6.811 |
-0.975 |
C4H10O |
1-Butanol |
7.595 |
8.570 |
-0.975 |
NO2 |
Nitrogen dioxide |
1.936 |
2.910 |
-0.975 |
C4H10O |
Ethoxy ethane |
7.759 |
8.730 |
-0.971 |
NO2 |
Nitrogen dioxide |
1.940 |
2.910 |
-0.971 |
NO2 |
Nitrogen dioxide |
1.940 |
2.910 |
-0.971 |
GeF4 |
Germanium tetrafluoride |
3.080 |
4.050 |
-0.970 |
C3F6 |
hexafluoropropene |
4.869 |
5.838 |
-0.970 |
CH2CHCH2CH3 |
1-Butene |
6.863 |
7.830 |
-0.967 |
SiF4 |
Silicon tetrafluoride |
2.353 |
3.319 |
-0.966 |
CH3CH2CHO |
Propanal |
5.384 |
6.350 |
-0.966 |
C4H8O2 |
1,4-Dioxane |
7.475 |
8.430 |
-0.955 |
CHONH2 |
formamide |
3.127 |
4.080 |
-0.952 |
CHONH2 |
formamide |
3.127 |
4.080 |
-0.952 |
CH3OCH3 |
Dimethyl ether |
4.216 |
5.160 |
-0.943 |
C3H6O3 |
1,3,5-Trioxane |
6.080 |
7.020 |
-0.940 |
C3H6O3 |
1,3,5-Trioxane |
6.080 |
7.020 |
-0.940 |
CH2CHCH2CH3 |
1-Butene |
6.890 |
7.830 |
-0.940 |
C2H5CN |
ethyl cyanide |
5.302 |
6.240 |
-0.938 |
CH3CH2CHO |
Propanal |
5.413 |
6.350 |
-0.937 |
C10H16 |
adamantane |
14.993 |
15.930 |
-0.937 |
CH3CH2CH2CH3 |
Butane |
7.084 |
8.020 |
-0.935 |
C4H10O |
2-Butanol, (.+/-.)- |
7.636 |
8.570 |
-0.933 |
CHONH2 |
formamide |
3.150 |
4.080 |
-0.930 |
PF5 |
Phosphorus pentafluoride |
2.726 |
3.650 |
-0.924 |
CF4 |
Carbon tetrafluoride |
1.900 |
2.824 |
-0.924 |
C4H10O |
Ethoxy ethane |
7.806 |
8.730 |
-0.924 |
C4H5N |
(E)-2-Butenenitrile |
7.282 |
8.201 |
-0.918 |
C2H4 |
Ethylene |
3.270 |
4.188 |
-0.918 |
C6H5CN |
phenyl cyanide |
11.063 |
11.981 |
-0.918 |
CH3OCH3 |
Dimethyl ether |
4.242 |
5.160 |
-0.917 |
CH3OCHO |
methyl formate |
4.137 |
5.050 |
-0.913 |
CH3CONH2 |
Acetamide |
4.759 |
5.670 |
-0.911 |
C2H4 |
Ethylene |
3.278 |
4.188 |
-0.910 |
C2H4 |
Ethylene |
3.278 |
4.188 |
-0.910 |
CH3CH2OH |
Ethanol |
4.206 |
5.112 |
-0.906 |
CH2CHCH3 |
Propene |
5.092 |
5.990 |
-0.898 |
PF5 |
Phosphorus pentafluoride |
2.753 |
3.650 |
-0.897 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.503 |
4.400 |
-0.896 |
CHF3 |
Methane, trifluoro- |
1.907 |
2.801 |
-0.894 |
N2O |
Nitrous oxide |
2.110 |
2.998 |
-0.887 |
CH3CH2OH |
Ethanol |
4.229 |
5.112 |
-0.883 |
N2O |
Nitrous oxide |
2.117 |
2.998 |
-0.881 |
N2O |
Nitrous oxide |
2.117 |
2.998 |
-0.881 |
CHF3 |
Methane, trifluoro- |
1.921 |
2.801 |
-0.879 |
CH2CHCH3 |
Propene |
5.110 |
5.990 |
-0.879 |
C3H5Cl |
1-Propene, 3-chloro- |
6.522 |
7.400 |
-0.878 |
C2H4O |
Ethylene oxide |
3.553 |
4.431 |
-0.878 |
C3H6 |
Cyclopropane |
4.763 |
5.640 |
-0.877 |
CH3CH2CH2CH3 |
Butane |
7.145 |
8.020 |
-0.875 |
SiH4 |
Silane |
3.903 |
4.777 |
-0.874 |
SiH4 |
Silane |
3.904 |
4.777 |
-0.874 |
CH3COCH3 |
Acetone |
5.403 |
6.270 |
-0.867 |
C2H4O |
Ethylene oxide |
3.570 |
4.431 |
-0.861 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.022 |
7.880 |
-0.859 |
C3H6 |
Cyclopropane |
4.782 |
5.640 |
-0.858 |
SiH4 |
Silane |
3.922 |
4.777 |
-0.856 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.747 |
9.591 |
-0.843 |
CH3CH2CH2CH3 |
Butane |
7.178 |
8.020 |
-0.842 |
CH2F2 |
Methane, difluoro- |
1.921 |
2.761 |
-0.840 |
CH3COCH3 |
Acetone |
5.434 |
6.270 |
-0.836 |
CH2F2 |
Methane, difluoro- |
1.933 |
2.761 |
-0.827 |
CH3CH(CH3)CH3 |
Isobutane |
7.187 |
8.009 |
-0.822 |
CH3CH(CH3)CH3 |
Isobutane |
7.187 |
8.009 |
-0.822 |
C2H5SC2H5 |
Diethyl sulfide |
9.733 |
10.549 |
-0.816 |
HCOOH |
Formic acid |
2.505 |
3.319 |
-0.814 |
B |
Boron atom |
2.229 |
3.030 |
-0.801 |
B |
Boron atom |
2.229 |
3.030 |
-0.801 |
HCOOH |
Formic acid |
2.523 |
3.319 |
-0.797 |
HCOOH |
Formic acid |
2.523 |
3.319 |
-0.797 |
C3H7OH |
1-Propanol |
5.875 |
6.670 |
-0.794 |
HCOOH |
Formic acid |
2.542 |
3.319 |
-0.777 |
C6F6 |
hexafluorobenzene |
8.805 |
9.580 |
-0.775 |
CH2CCH2 |
allene |
4.919 |
5.690 |
-0.771 |
CH2CCH2 |
allene |
4.933 |
5.690 |
-0.757 |
C3H7OH |
1-Propanol |
5.917 |
6.670 |
-0.753 |
H2CO |
Formaldehyde |
2.024 |
2.770 |
-0.745 |
H2CO |
Formaldehyde |
2.035 |
2.770 |
-0.735 |
H2CO |
Formaldehyde |
2.035 |
2.770 |
-0.735 |
CH3OH |
Methyl alcohol |
2.477 |
3.210 |
-0.733 |
CH3OH |
Methyl alcohol |
2.477 |
3.210 |
-0.732 |
PH3 |
Phosphine |
3.510 |
4.237 |
-0.727 |
CH3OH |
Methyl alcohol |
2.490 |
3.210 |
-0.720 |
PH3 |
Phosphine |
3.518 |
4.237 |
-0.718 |
PH3 |
Phosphine |
3.518 |
4.237 |
-0.718 |
HCN |
Hydrogen cyanide |
1.875 |
2.593 |
-0.718 |
BF3 |
Borane, trifluoro- |
1.704 |
2.420 |
-0.716 |
HCN |
Hydrogen cyanide |
1.880 |
2.593 |
-0.713 |
HCN |
Hydrogen cyanide |
1.880 |
2.593 |
-0.713 |
NH3 |
Ammonia |
1.397 |
2.103 |
-0.706 |
C |
Carbon atom |
1.060 |
1.760 |
-0.700 |
C |
Carbon atom |
1.060 |
1.760 |
-0.700 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.970 |
6.670 |
-0.700 |
NH3 |
Ammonia |
1.404 |
2.103 |
-0.699 |
NH3 |
Ammonia |
1.404 |
2.103 |
-0.699 |
CH3NH2 |
methyl amine |
3.059 |
3.754 |
-0.695 |
CH3NH2 |
methyl amine |
3.074 |
3.754 |
-0.680 |
CH3NH2 |
methyl amine |
3.074 |
3.754 |
-0.680 |
O2 |
Oxygen diatomic |
0.887 |
1.562 |
-0.675 |
CH3CN |
Acetonitrile |
3.605 |
4.280 |
-0.675 |
CO2 |
Carbon dioxide |
1.846 |
2.507 |
-0.662 |
CH3CN |
Acetonitrile |
3.620 |
4.280 |
-0.660 |
CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.653 |
CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.653 |
H2O |
Water |
0.861 |
1.501 |
-0.640 |
H2O |
Water |
0.866 |
1.501 |
-0.636 |
N |
Nitrogen atom |
0.483 |
1.100 |
-0.617 |
CH3NHCH3 |
Dimethylamine |
4.848 |
5.447 |
-0.599 |
NO |
Nitric oxide |
1.100 |
1.698 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
NO |
Nitric oxide |
1.102 |
1.698 |
-0.596 |
NO |
Nitric oxide |
1.102 |
1.698 |
-0.596 |
CH3F |
Methyl fluoride |
1.957 |
2.540 |
-0.583 |
CH3F |
Methyl fluoride |
1.957 |
2.540 |
-0.583 |
H |
Hydrogen atom |
0.088 |
0.667 |
-0.579 |
H |
Hydrogen atom |
0.088 |
0.667 |
-0.579 |
CH3F |
Methyl fluoride |
1.967 |
2.540 |
-0.573 |
C2H6 |
Ethane |
3.657 |
4.226 |
-0.569 |
FCN |
Cyanogen fluoride |
2.003 |
2.550 |
-0.547 |
C3H2N2 |
Malononitrile |
5.261 |
5.790 |
-0.528 |
N |
Nitrogen atom |
0.577 |
1.100 |
-0.523 |
O |
Oxygen atom |
0.285 |
0.802 |
-0.517 |
O |
Oxygen atom |
0.285 |
0.802 |
-0.517 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
CH3CHO |
Acetaldehyde |
3.776 |
4.278 |
-0.502 |
C2H6 |
Ethane |
3.726 |
4.226 |
-0.500 |
C2H6 |
Ethane |
3.727 |
4.226 |
-0.499 |
C2H5F |
fluoroethane |
3.670 |
4.164 |
-0.494 |
B2H6 |
Diborane |
4.625 |
5.115 |
-0.490 |
B2H6 |
Diborane |
4.629 |
5.115 |
-0.486 |
C2H6 |
Ethane |
3.741 |
4.226 |
-0.485 |
C3H8 |
Propane |
5.438 |
5.921 |
-0.483 |
C3H8 |
Propane |
5.439 |
5.921 |
-0.482 |
CH3CHO |
Acetaldehyde |
3.798 |
4.278 |
-0.480 |
B2H6 |
Diborane |
4.646 |
5.115 |
-0.469 |
C3H8 |
Propane |
5.463 |
5.921 |
-0.459 |
CO |
Carbon monoxide |
1.498 |
1.953 |
-0.455 |
CO |
Carbon monoxide |
1.498 |
1.953 |
-0.455 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
N2 |
Nitrogen diatomic |
1.276 |
1.710 |
-0.434 |
N2 |
Nitrogen diatomic |
1.276 |
1.710 |
-0.434 |
CH4 |
Methane |
2.022 |
2.448 |
-0.426 |
CH4 |
Methane |
2.023 |
2.448 |
-0.425 |
N(CH3)3 |
Trimethylamine |
6.656 |
7.076 |
-0.420 |
CH4 |
Methane |
2.030 |
2.448 |
-0.418 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
HF |
Hydrogen fluoride |
0.405 |
0.800 |
-0.395 |
HF |
Hydrogen fluoride |
0.405 |
0.800 |
-0.395 |
HD |
Deuterium hydride |
0.447 |
0.791 |
-0.343 |
H2 |
Hydrogen diatomic |
0.447 |
0.787 |
-0.340 |
H2 |
Hydrogen diatomic |
0.447 |
0.787 |
-0.340 |
D2 |
Deuterium diatomic |
0.447 |
0.783 |
-0.336 |
CO |
Carbon monoxide |
1.663 |
1.953 |
-0.290 |
GeH4 |
Germane |
4.542 |
4.770 |
-0.228 |
GeH4 |
Germane |
4.543 |
4.770 |
-0.227 |
C5H8 |
Spiropentane |
7.850 |
8.049 |
-0.199 |
N2 |
Nitrogen diatomic |
1.513 |
1.710 |
-0.197 |
H2+ |
Hydrogen cation |
0.335 |
0.469 |
-0.134 |
He |
Helium atom |
0.095 |
0.208 |
-0.113 |
C5H12 |
Butane, 2-methyl- |
8.852 |
8.770 |
0.083 |
B3N3H6 |
borazine |
8.221 |
8.000 |
0.221 |
Be |
Beryllium atom |
5.997 |
5.600 |
0.397 |
Be |
Beryllium atom |
5.997 |
5.600 |
0.397 |
C10H8 |
Azulene |
16.964 |
15.520 |
1.444 |
CaO |
Calcium monoxide |
6.563 |
2.841 |
3.722 |
CaO |
Calcium monoxide |
6.563 |
2.841 |
3.722 |
MgO |
magnesium oxide |
7.232 |
1.750 |
5.482 |