species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.022 |
|
|
C60 |
Buckminsterfullerene |
69.000 |
79.000 |
-10.000 |
NaLi |
lithium sodium |
32.782 |
39.999 |
-7.217 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.796 |
12.499 |
-4.704 |
C16H10 |
Pyrene |
25.018 |
29.720 |
-4.702 |
SiH3Cl |
chlorosilane |
4.455 |
9.113 |
-4.658 |
SiH3Cl |
chlorosilane |
4.456 |
9.113 |
-4.658 |
ClF3 |
Chlorine trifluoride |
2.975 |
7.483 |
-4.509 |
Li |
Lithium atom |
20.281 |
24.330 |
-4.049 |
C14H10 |
Anthracene |
22.659 |
26.700 |
-4.040 |
ClF3 |
Chlorine trifluoride |
3.508 |
7.483 |
-3.975 |
C6H5Br |
bromobenzene |
10.751 |
14.700 |
-3.948 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.045 |
17.886 |
-3.841 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.229 |
10.000 |
-3.771 |
TiCl4 |
Titanium tetrachloride |
11.290 |
15.001 |
-3.711 |
C24H12 |
Coronene |
38.943 |
42.499 |
-3.556 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.833 |
11.301 |
-3.467 |
PBr3 |
Phosphorus tribromide |
10.954 |
14.380 |
-3.425 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.432 |
15.610 |
-3.178 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.432 |
15.610 |
-3.178 |
PCl3 |
Phosphorus trichloride |
7.540 |
10.634 |
-3.093 |
CHBr3 |
bromoform |
8.829 |
11.840 |
-3.011 |
C5H12O |
1-Pentanol |
8.589 |
11.581 |
-2.992 |
SiCl4 |
Silane, tetrachloro- |
8.311 |
11.269 |
-2.959 |
CSe2 |
Carbon diselenide |
8.324 |
11.269 |
-2.946 |
C10H22 |
Decane |
16.182 |
19.100 |
-2.917 |
AsCl3 |
Arsenous trichloride |
8.474 |
11.370 |
-2.897 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.389 |
10.260 |
-2.872 |
C10H8 |
naphthalene |
14.532 |
17.400 |
-2.868 |
CH2CHCHCH2 |
1,3-Butadiene |
6.054 |
8.881 |
-2.827 |
C9H20 |
Nonane |
14.551 |
17.370 |
-2.819 |
BCl3 |
Borane, trichloro- |
5.926 |
8.700 |
-2.774 |
BCl3 |
Borane, trichloro- |
5.926 |
8.700 |
-2.774 |
CCl4 |
Carbon tetrachloride |
7.316 |
10.002 |
-2.686 |
CCl4 |
Carbon tetrachloride |
7.317 |
10.002 |
-2.685 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.479 |
10.120 |
-2.641 |
C6H15N |
triethylamine |
10.761 |
13.380 |
-2.618 |
Cl2CS |
Thiophosgene |
6.961 |
9.573 |
-2.612 |
C6H5OCH3 |
Anisole |
10.525 |
13.100 |
-2.575 |
C5H11Cl |
Pentane, 1-chloro- |
9.458 |
12.000 |
-2.542 |
CS2 |
Carbon disulfide |
6.223 |
8.749 |
-2.525 |
CS2 |
Carbon disulfide |
6.224 |
8.749 |
-2.525 |
C6H5CHCH2 |
Styrene |
11.918 |
14.409 |
-2.491 |
As4 |
Arsenic tetramer |
14.812 |
17.293 |
-2.482 |
C6H5CHO |
benzaldehyde |
10.332 |
12.800 |
-2.468 |
C6H5CHO |
benzaldehyde |
10.333 |
12.800 |
-2.468 |
CH2CHCHCH2 |
1,3-Butadiene |
6.506 |
8.881 |
-2.375 |
CH2Br2 |
dibromomethane |
6.307 |
8.680 |
-2.373 |
BBr3 |
Boron tribromide |
8.986 |
11.351 |
-2.365 |
HCCCl |
Chloroacetylene |
3.705 |
6.070 |
-2.365 |
CH2Cl2 |
Methylene chloride |
4.308 |
6.659 |
-2.351 |
CH2Cl2 |
Methylene chloride |
4.308 |
6.659 |
-2.351 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.053 |
8.401 |
-2.348 |
CHCl3 |
Chloroform |
5.787 |
8.129 |
-2.343 |
CHCl3 |
Chloroform |
5.787 |
8.129 |
-2.343 |
CHClCCl2 |
Trichloroethylene |
7.432 |
9.751 |
-2.318 |
C8H18 |
Octane |
12.927 |
15.239 |
-2.312 |
CFCl3 |
Trichloromonofluoromethane |
5.950 |
8.249 |
-2.299 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.448 |
13.729 |
-2.282 |
C2H3Br |
vinyl bromide |
5.327 |
7.590 |
-2.263 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.773 |
8.030 |
-2.258 |
C5H12 |
Propane, 2,2-dimethyl- |
7.992 |
10.240 |
-2.248 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.961 |
8.150 |
-2.189 |
C6H5OH |
phenol |
8.721 |
10.909 |
-2.188 |
C6H5Cl |
chlorobenzene |
9.692 |
11.861 |
-2.169 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.999 |
8.161 |
-2.162 |
C6H5NH2 |
aniline |
9.420 |
11.581 |
-2.160 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.850 |
8.000 |
-2.151 |
C6H12 |
hex-1-ene |
9.508 |
11.650 |
-2.142 |
C6H12 |
hex-1-ene |
9.508 |
11.650 |
-2.142 |
CHFCl2 |
fluorodichloromethane |
4.483 |
6.611 |
-2.128 |
C6H5F |
Fluorobenzene |
8.114 |
10.200 |
-2.086 |
C6H12 |
Cyclohexane |
8.918 |
11.000 |
-2.082 |
C2H3Cl |
Ethene, chloro- |
4.343 |
6.410 |
-2.068 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.814 |
9.879 |
-2.066 |
C7H16 |
heptane |
11.308 |
13.371 |
-2.063 |
Si2H6 |
disilane |
7.349 |
9.410 |
-2.060 |
C5H5N |
Pyridine |
7.435 |
9.493 |
-2.059 |
C6H10 |
1-Hexyne |
8.855 |
10.900 |
-2.046 |
BeH2 |
beryllium dihydride |
2.304 |
4.340 |
-2.036 |
BeH2 |
beryllium dihydride |
2.305 |
4.340 |
-2.036 |
CCl2O |
Phosgene |
4.764 |
6.790 |
-2.026 |
C2H6O2S |
Dimethyl sulfone |
6.377 |
8.401 |
-2.023 |
C10H16 |
adamantane |
13.909 |
15.930 |
-2.021 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.811 |
7.830 |
-2.019 |
C6H5CH3 |
toluene |
9.846 |
11.861 |
-2.014 |
C3H7OC3H7 |
di-n-propyl ether |
10.217 |
12.219 |
-2.002 |
C12H10 |
biphenyl |
17.650 |
19.640 |
-1.990 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.021 |
8.000 |
-1.980 |
CH3CH2Cl |
Ethyl chloride |
4.617 |
6.590 |
-1.973 |
C6H4O2 |
parabenzoquinone |
9.258 |
11.229 |
-1.971 |
CH3SCH3 |
Dimethyl sulfide |
5.586 |
7.550 |
-1.964 |
C5H12O |
Propane, 1-ethoxy- |
8.721 |
10.680 |
-1.958 |
C6H12 |
Cyclohexane |
9.042 |
11.000 |
-1.958 |
C6H10O |
cyclohexanone |
9.110 |
11.061 |
-1.951 |
Cl2 |
Chlorine diatomic |
2.667 |
4.610 |
-1.943 |
C4H5N |
Pyrrole |
6.000 |
7.940 |
-1.940 |
C6H14 |
Hexane |
9.697 |
11.630 |
-1.932 |
C6H6 |
Benzene |
8.028 |
9.959 |
-1.931 |
C6H6 |
Benzene |
8.028 |
9.959 |
-1.931 |
C3H7OC3H7 |
di-n-propyl ether |
10.313 |
12.219 |
-1.907 |
C5H10 |
2-Pentene, (E)- |
7.952 |
9.839 |
-1.887 |
C2H4S |
Thiirane |
5.037 |
6.910 |
-1.873 |
C5H10O |
3-Pentanone |
8.057 |
9.930 |
-1.873 |
CH3CH2SH |
ethanethiol |
5.508 |
7.380 |
-1.872 |
CH3CH2SH |
ethanethiol |
5.508 |
7.380 |
-1.872 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.639 |
6.499 |
-1.860 |
N2O4 |
Dinitrogen tetroxide |
4.640 |
6.495 |
-1.855 |
C2H8N2 |
Ethylenediamine |
5.359 |
7.200 |
-1.842 |
C6H5NO2 |
Nitrobenzene |
10.419 |
12.259 |
-1.840 |
CH3CH2SH |
ethanethiol |
5.544 |
7.380 |
-1.836 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.672 |
6.499 |
-1.827 |
C5H10O |
2-Pentanone |
8.107 |
9.930 |
-1.823 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.947 |
7.769 |
-1.822 |
CH3CH2CH2CN |
Butanenitrile |
6.588 |
8.400 |
-1.812 |
CHCCH2CH3 |
1-Butyne |
5.602 |
7.410 |
-1.808 |
CF2Cl2 |
difluorodichloromethane |
4.564 |
6.370 |
-1.807 |
CF2Cl2 |
difluorodichloromethane |
4.565 |
6.370 |
-1.806 |
CH2ClCH2OH |
2-Chloroethanol |
5.088 |
6.880 |
-1.792 |
P |
Phosphorus atom |
1.840 |
3.630 |
-1.790 |
C3H4N2 |
1H-Pyrazole |
5.444 |
7.230 |
-1.786 |
C5H12 |
Pentane |
8.098 |
9.879 |
-1.782 |
C4H4O |
Furan |
5.452 |
7.230 |
-1.778 |
C4H4O |
Furan |
5.452 |
7.230 |
-1.778 |
C4H10O |
Methyl propyl ether |
7.083 |
8.860 |
-1.777 |
C5H11N |
Piperidine |
8.555 |
10.320 |
-1.764 |
CH2CHCH2CH2CH3 |
1-pentene |
7.886 |
9.650 |
-1.764 |
NH2CH2CH2CH3 |
1-Propanamine |
5.939 |
7.700 |
-1.761 |
NH2CH2CH2CH3 |
1-Propanamine |
5.939 |
7.700 |
-1.761 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.211 |
7.969 |
-1.758 |
Br2 |
Bromine diatomic |
4.686 |
6.431 |
-1.746 |
C5H8O |
Cyclopentanone |
7.509 |
9.250 |
-1.741 |
C5H10 |
Cyclopentane |
7.433 |
9.170 |
-1.737 |
P4 |
Phosphorus tetramer |
11.855 |
13.589 |
-1.734 |
BrCN |
Cyanogen bromide |
4.108 |
5.824 |
-1.716 |
CH3Br |
methyl bromide |
3.914 |
5.610 |
-1.696 |
C2H5Br |
Ethyl bromide |
5.595 |
7.280 |
-1.685 |
H2Se |
Hydrogen selenide |
3.089 |
4.770 |
-1.681 |
CH3COCH2CH3 |
2-Butanone |
6.521 |
8.190 |
-1.670 |
C4H4S |
Thiophene |
7.358 |
9.010 |
-1.651 |
C3H8O2 |
Methane, dimethoxy- |
6.052 |
7.700 |
-1.647 |
C3H4N2 |
1H-Imidazole |
5.444 |
7.090 |
-1.646 |
C3H4N2 |
1H-Imidazole |
5.444 |
7.090 |
-1.646 |
C4H6O2 |
2,3-Butanedione |
6.584 |
8.201 |
-1.617 |
CHOCHCHCH3 |
2-Butenal |
6.884 |
8.500 |
-1.616 |
C4H10O |
2-Butanol, (.+/-.)- |
6.958 |
8.570 |
-1.612 |
C2H5SC2H5 |
Diethyl sulfide |
8.942 |
10.549 |
-1.608 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.278 |
7.880 |
-1.603 |
CHOCH2CH2CH3 |
Butanal |
6.580 |
8.180 |
-1.600 |
C3H7NO |
dimethylformamide |
6.217 |
7.809 |
-1.592 |
C4H10O |
Ethoxy ethane |
7.141 |
8.730 |
-1.588 |
C4H10O |
Ethoxy ethane |
7.142 |
8.730 |
-1.588 |
CH2CHCHO |
Acrolein |
4.792 |
6.379 |
-1.587 |
CH3CCH |
propyne |
3.970 |
5.550 |
-1.580 |
C3H8O3 |
1,2,3-Propanetriol |
6.283 |
7.860 |
-1.577 |
C4H10O |
1-Butanol |
7.000 |
8.570 |
-1.569 |
CH2CHCH2CH3 |
1-Butene |
6.266 |
7.830 |
-1.564 |
CH2CHCH2CH3 |
1-Butene |
6.266 |
7.830 |
-1.564 |
CH3CCCH3 |
2-Butyne |
5.921 |
7.480 |
-1.560 |
CH3CH2COOH |
Propanoic Acid |
5.405 |
6.960 |
-1.555 |
CH3CH2CH2CH3 |
Butane |
6.468 |
8.020 |
-1.552 |
C6H5CN |
phenyl cyanide |
10.430 |
11.981 |
-1.551 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.453 |
8.000 |
-1.548 |
C4H2 |
Diacetylene |
5.269 |
6.811 |
-1.541 |
C4H8O2 |
Ethyl acetate |
7.089 |
8.620 |
-1.530 |
CH3CH(CH3)CH3 |
Isobutane |
6.485 |
8.009 |
-1.525 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.070 |
9.591 |
-1.521 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.536 |
8.049 |
-1.513 |
CH3CH2CH2CH3 |
Butane |
6.516 |
8.020 |
-1.503 |
C3H7ONO |
Propyl nitrite |
6.998 |
8.500 |
-1.502 |
C3H7ONO |
Propyl nitrite |
6.998 |
8.500 |
-1.502 |
CF3Br |
Bromotrifluoromethane |
4.168 |
5.650 |
-1.483 |
AsH3 |
Arsine |
3.985 |
5.468 |
-1.483 |
CH3CH2NH2 |
Ethylamine |
4.394 |
5.870 |
-1.476 |
H2S |
Hydrogen sulfide |
2.163 |
3.631 |
-1.467 |
H2S |
Hydrogen sulfide |
2.164 |
3.631 |
-1.467 |
C3F8 |
perfluoropropane |
5.064 |
6.525 |
-1.461 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
C4H8O2 |
1,4-Dioxane |
6.976 |
8.430 |
-1.455 |
PF3 |
Phosphorus trifluoride |
2.965 |
4.414 |
-1.450 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.432 |
7.880 |
-1.449 |
CH2CHCHO |
Acrolein |
4.942 |
6.379 |
-1.437 |
CH2CHCHO |
Acrolein |
4.942 |
6.379 |
-1.437 |
OCS |
Carbonyl sulfide |
3.662 |
5.090 |
-1.428 |
OCS |
Carbonyl sulfide |
3.662 |
5.090 |
-1.428 |
CF3Cl |
Methane, chlorotrifluoro- |
3.222 |
4.650 |
-1.428 |
CF3Cl |
Methane, chlorotrifluoro- |
3.222 |
4.650 |
-1.428 |
SiH4 |
Silane |
3.352 |
4.777 |
-1.425 |
SiH4 |
Silane |
3.353 |
4.777 |
-1.425 |
SiH4 |
Silane |
3.353 |
4.777 |
-1.425 |
CH2FCl |
fluorochloromethane |
3.101 |
4.509 |
-1.408 |
HBr |
hydrogen bromide |
2.220 |
3.616 |
-1.395 |
C2H6O2 |
1,2-Ethanediol |
4.323 |
5.710 |
-1.387 |
CH2CO |
Ketene |
3.026 |
4.400 |
-1.374 |
CH2CO |
Ketene |
3.026 |
4.400 |
-1.374 |
C4H5N |
(E)-2-Butenenitrile |
6.845 |
8.201 |
-1.356 |
CH3COOCH3 |
methyl acetate |
5.460 |
6.811 |
-1.351 |
CH2CHCH3 |
Propene |
4.645 |
5.990 |
-1.345 |
HCOOC2H5 |
Ethyl formate |
5.535 |
6.880 |
-1.345 |
CH2CHCH3 |
Propene |
4.645 |
5.990 |
-1.344 |
CH3CH2CHO |
Propanal |
5.008 |
6.350 |
-1.342 |
CH3CH2CHO |
Propanal |
5.008 |
6.350 |
-1.342 |
C2H2 |
Acetylene |
2.156 |
3.487 |
-1.331 |
C2H2 |
Acetylene |
2.156 |
3.487 |
-1.331 |
CH3SH |
Methanethiol |
3.877 |
5.186 |
-1.309 |
CH3SH |
Methanethiol |
3.878 |
5.186 |
-1.309 |
CH3SH |
Methanethiol |
3.878 |
5.186 |
-1.309 |
CH3CONH2 |
Acetamide |
4.383 |
5.670 |
-1.286 |
SeF6 |
Selenium hexafluoride |
4.037 |
5.320 |
-1.282 |
C3H6O3 |
1,3,5-Trioxane |
5.740 |
7.020 |
-1.279 |
C3H6 |
Cyclopropane |
4.371 |
5.640 |
-1.269 |
C3H6 |
Cyclopropane |
4.371 |
5.640 |
-1.269 |
CH3COCH3 |
Acetone |
5.002 |
6.270 |
-1.267 |
CH3COCH3 |
Acetone |
5.002 |
6.270 |
-1.267 |
C2H5CN |
ethyl cyanide |
4.976 |
6.240 |
-1.264 |
C2H5CN |
ethyl cyanide |
4.977 |
6.240 |
-1.263 |
HCl |
Hydrogen chloride |
1.253 |
2.515 |
-1.261 |
HCl |
Hydrogen chloride |
1.254 |
2.515 |
-1.261 |
CH3COOH |
Acetic acid |
3.891 |
5.149 |
-1.258 |
CH3OCH3 |
Dimethyl ether |
3.906 |
5.160 |
-1.254 |
CH3OCH3 |
Dimethyl ether |
3.906 |
5.160 |
-1.254 |
C3H7OH |
1-Propanol |
5.419 |
6.670 |
-1.251 |
N2H4 |
Hydrazine |
2.211 |
3.460 |
-1.249 |
CHF2Cl |
difluorochloromethane |
3.192 |
4.440 |
-1.248 |
C3H7OH |
1-Propanol |
5.427 |
6.670 |
-1.243 |
C2H4 |
Ethylene |
2.946 |
4.188 |
-1.242 |
C2H4 |
Ethylene |
2.946 |
4.188 |
-1.242 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.432 |
6.670 |
-1.238 |
CH3CH2OH |
Ethanol |
3.889 |
5.112 |
-1.224 |
CH3CH2OH |
Ethanol |
3.889 |
5.112 |
-1.223 |
PH3 |
Phosphine |
3.050 |
4.237 |
-1.187 |
PH3 |
Phosphine |
3.051 |
4.237 |
-1.185 |
CH2CCH2 |
allene |
4.511 |
5.690 |
-1.179 |
CH2CCH2 |
allene |
4.511 |
5.690 |
-1.179 |
CHONH2 |
formamide |
2.914 |
4.080 |
-1.166 |
CHONH2 |
formamide |
2.914 |
4.080 |
-1.165 |
CHONH2 |
formamide |
2.914 |
4.080 |
-1.165 |
C2N2 |
Cyanogen |
3.855 |
5.015 |
-1.160 |
O3 |
Ozone |
1.930 |
3.079 |
-1.149 |
O3 |
Ozone |
1.930 |
3.079 |
-1.149 |
C2F6 |
hexafluoroethane |
3.521 |
4.668 |
-1.147 |
CH3OCHO |
methyl formate |
3.910 |
5.050 |
-1.140 |
CF3CHF2 |
pentafluoroethane |
3.489 |
4.623 |
-1.135 |
CH3NO2 |
Methane, nitro- |
3.666 |
4.800 |
-1.133 |
CH3NO2 |
Methane, nitro- |
3.666 |
4.800 |
-1.133 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.457 |
4.549 |
-1.092 |
C2H4O |
Ethylene oxide |
3.360 |
4.431 |
-1.071 |
C2H4O |
Ethylene oxide |
3.360 |
4.431 |
-1.071 |
N(CH3)3 |
Trimethylamine |
6.016 |
7.076 |
-1.060 |
Ar |
Argon atom |
0.605 |
1.664 |
-1.059 |
SO2 |
Sulfur dioxide |
2.849 |
3.882 |
-1.033 |
SO2 |
Sulfur dioxide |
2.849 |
3.882 |
-1.033 |
CH3COCH3 |
Acetone |
5.242 |
6.270 |
-1.028 |
CH3NHCH3 |
Dimethylamine |
4.423 |
5.447 |
-1.024 |
B |
Boron atom |
2.017 |
3.030 |
-1.013 |
SF6 |
Sulfur Hexafluoride |
3.485 |
4.490 |
-1.005 |
SO3 |
Sulfur trioxide |
3.301 |
4.297 |
-0.996 |
SO3 |
Sulfur trioxide |
3.302 |
4.297 |
-0.996 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.410 |
4.400 |
-0.989 |
C3H8 |
Propane |
4.950 |
5.921 |
-0.972 |
C3H8 |
Propane |
4.950 |
5.921 |
-0.972 |
C3H8 |
Propane |
4.950 |
5.921 |
-0.972 |
NO2 |
Nitrogen dioxide |
1.940 |
2.910 |
-0.970 |
CH3NH2 |
methyl amine |
2.802 |
3.754 |
-0.951 |
CH3NH2 |
methyl amine |
2.802 |
3.754 |
-0.951 |
B2H6 |
Diborane |
4.167 |
5.115 |
-0.949 |
B2H6 |
Diborane |
4.167 |
5.115 |
-0.948 |
B2H6 |
Diborane |
4.167 |
5.115 |
-0.948 |
NO2 |
Nitrogen dioxide |
1.974 |
2.910 |
-0.936 |
F2SO |
Thionyl Fluoride |
2.992 |
3.927 |
-0.935 |
HCOOH |
Formic acid |
2.394 |
3.319 |
-0.925 |
HCOOH |
Formic acid |
2.395 |
3.319 |
-0.925 |
C3F6 |
hexafluoropropene |
4.935 |
5.838 |
-0.904 |
C2H6 |
Ethane |
3.323 |
4.226 |
-0.903 |
CH3OH |
Methyl alcohol |
2.311 |
3.210 |
-0.899 |
CH3OH |
Methyl alcohol |
2.311 |
3.210 |
-0.899 |
GeF4 |
Germanium tetrafluoride |
3.156 |
4.050 |
-0.894 |
NH3 |
Ammonia |
1.210 |
2.103 |
-0.893 |
NH3 |
Ammonia |
1.210 |
2.103 |
-0.893 |
HCOOH |
Formic acid |
2.440 |
3.319 |
-0.880 |
CH3CN |
Acetonitrile |
3.402 |
4.280 |
-0.877 |
CH3CN |
Acetonitrile |
3.403 |
4.280 |
-0.877 |
N2O |
Nitrous oxide |
2.122 |
2.998 |
-0.876 |
N2O |
Nitrous oxide |
2.122 |
2.998 |
-0.876 |
NF3 |
Nitrogen trifluoride |
1.942 |
2.810 |
-0.867 |
NF3 |
Nitrogen trifluoride |
1.942 |
2.810 |
-0.867 |
HCN |
Hydrogen cyanide |
1.748 |
2.593 |
-0.845 |
HCN |
Hydrogen cyanide |
1.748 |
2.593 |
-0.845 |
H2CO |
Formaldehyde |
1.934 |
2.770 |
-0.835 |
H2CO |
Formaldehyde |
1.935 |
2.770 |
-0.835 |
C5H8 |
Spiropentane |
7.215 |
8.049 |
-0.834 |
CHF3 |
Methane, trifluoro- |
1.968 |
2.801 |
-0.833 |
CHF3 |
Methane, trifluoro- |
1.968 |
2.801 |
-0.833 |
SiF4 |
Silicon tetrafluoride |
2.488 |
3.319 |
-0.832 |
C2H6 |
Ethane |
3.395 |
4.226 |
-0.831 |
C2H6 |
Ethane |
3.395 |
4.226 |
-0.831 |
C2H6 |
Ethane |
3.395 |
4.226 |
-0.831 |
CF4 |
Carbon tetrafluoride |
1.994 |
2.824 |
-0.831 |
CH2F2 |
Methane, difluoro- |
1.934 |
2.761 |
-0.827 |
CH2F2 |
Methane, difluoro- |
1.934 |
2.761 |
-0.827 |
C6F6 |
hexafluorobenzene |
8.761 |
9.580 |
-0.819 |
CH3CHO |
Acetaldehyde |
3.510 |
4.278 |
-0.768 |
CH3CHO |
Acetaldehyde |
3.511 |
4.278 |
-0.767 |
C3H2N2 |
Malononitrile |
5.030 |
5.790 |
-0.759 |
C |
Carbon atom |
1.006 |
1.760 |
-0.754 |
C5H12 |
Butane, 2-methyl- |
8.021 |
8.770 |
-0.749 |
BF3 |
Borane, trifluoro- |
1.674 |
2.420 |
-0.746 |
H2O |
Water |
0.757 |
1.501 |
-0.744 |
H2O |
Water |
0.757 |
1.501 |
-0.744 |
C2H5F |
fluoroethane |
3.435 |
4.164 |
-0.729 |
PF5 |
Phosphorus pentafluoride |
2.932 |
3.650 |
-0.718 |
PF5 |
Phosphorus pentafluoride |
2.933 |
3.650 |
-0.717 |
CO2 |
Carbon dioxide |
1.844 |
2.507 |
-0.664 |
CO2 |
Carbon dioxide |
1.844 |
2.507 |
-0.664 |
CH3F |
Methyl fluoride |
1.892 |
2.540 |
-0.648 |
CH3F |
Methyl fluoride |
1.892 |
2.540 |
-0.648 |
CH3F |
Methyl fluoride |
1.892 |
2.540 |
-0.648 |
CH4 |
Methane |
1.833 |
2.448 |
-0.615 |
CH4 |
Methane |
1.833 |
2.448 |
-0.615 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
FCN |
Cyanogen fluoride |
1.958 |
2.550 |
-0.592 |
GeH4 |
Germane |
4.195 |
4.770 |
-0.575 |
GeH4 |
Germane |
4.197 |
4.770 |
-0.573 |
GeH4 |
Germane |
4.197 |
4.770 |
-0.573 |
NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
B3N3H6 |
borazine |
7.444 |
8.000 |
-0.557 |
CO |
Carbon monoxide |
1.416 |
1.953 |
-0.538 |
O2 |
Oxygen diatomic |
1.033 |
1.562 |
-0.528 |
O2 |
Oxygen diatomic |
1.033 |
1.562 |
-0.528 |
N |
Nitrogen atom |
0.606 |
1.100 |
-0.494 |
O |
Oxygen atom |
0.354 |
0.802 |
-0.448 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
F2 |
Fluorine diatomic |
0.774 |
1.160 |
-0.386 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
Be |
Beryllium atom |
5.396 |
5.600 |
-0.204 |
N2 |
Nitrogen diatomic |
2.022 |
1.710 |
0.312 |
C10H8 |
Azulene |
15.956 |
15.520 |
0.436 |
MgO |
magnesium oxide |
7.285 |
1.750 |
5.535 |
CaO |
Calcium monoxide |
12.467 |
2.841 |
9.626 |