species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
4.086 |
|
|
NaLi |
lithium sodium |
9.328 |
39.999 |
-30.671 |
NaLi |
lithium sodium |
9.328 |
39.999 |
-30.671 |
C60 |
Buckminsterfullerene |
54.317 |
79.000 |
-24.683 |
C24H12 |
Coronene |
29.951 |
42.499 |
-12.548 |
C16H10 |
Pyrene |
18.311 |
29.720 |
-11.409 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.785 |
17.886 |
-11.101 |
C10H22 |
Decane |
8.523 |
19.100 |
-10.577 |
C14H10 |
Anthracene |
16.319 |
26.700 |
-10.381 |
C9H20 |
Nonane |
7.644 |
17.370 |
-9.726 |
As4 |
Arsenic tetramer |
7.640 |
17.293 |
-9.653 |
TiCl4 |
Titanium tetrachloride |
5.421 |
15.001 |
-9.580 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.614 |
15.610 |
-8.996 |
PBr3 |
Phosphorus tribromide |
5.554 |
14.380 |
-8.826 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
3.961 |
12.499 |
-8.539 |
C8H18 |
Octane |
6.766 |
15.239 |
-8.474 |
C6H5Br |
bromobenzene |
6.480 |
14.700 |
-8.220 |
P4 |
Phosphorus tetramer |
5.519 |
13.589 |
-8.070 |
C10H16 |
adamantane |
7.888 |
15.930 |
-8.042 |
GeCl4 |
Germanium Tetrachloride |
4.801 |
12.490 |
-7.690 |
C6H15N |
triethylamine |
5.821 |
13.380 |
-7.559 |
C12H10 |
biphenyl |
12.115 |
19.640 |
-7.526 |
C10H8 |
naphthalene |
9.926 |
17.400 |
-7.474 |
C10H8 |
naphthalene |
9.926 |
17.400 |
-7.474 |
BBr3 |
Boron tribromide |
3.926 |
11.351 |
-7.424 |
CSe2 |
Carbon diselenide |
3.940 |
11.269 |
-7.329 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
4.022 |
11.301 |
-7.278 |
C5H11Cl |
Pentane, 1-chloro- |
4.910 |
12.000 |
-7.090 |
SiH3Cl |
chlorosilane |
2.071 |
9.113 |
-7.042 |
SiH3Cl |
chlorosilane |
2.072 |
9.113 |
-7.042 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.067 |
10.000 |
-6.933 |
C5H12O |
1-Pentanol |
4.668 |
11.581 |
-6.913 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.135 |
10.000 |
-6.865 |
C3H7OC3H7 |
di-n-propyl ether |
5.558 |
12.219 |
-6.661 |
C6H12 |
hex-1-ene |
5.023 |
11.650 |
-6.627 |
C6H14 |
Hexane |
5.022 |
11.630 |
-6.608 |
C6H5CHCH2 |
Styrene |
7.831 |
14.409 |
-6.579 |
SiCl4 |
Silane, tetrachloro- |
4.696 |
11.269 |
-6.573 |
AsCl3 |
Arsenous trichloride |
4.797 |
11.370 |
-6.573 |
C3H7OC3H7 |
di-n-propyl ether |
5.655 |
12.219 |
-6.564 |
C6H4Cl2 |
1,3-dichlorobenzene |
7.210 |
13.729 |
-6.520 |
C6H12 |
hex-1-ene |
5.155 |
11.650 |
-6.495 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
3.830 |
10.260 |
-6.430 |
CH3CHBrCH3 |
i-propyl bromide |
3.301 |
9.600 |
-6.299 |
PCl3 |
Phosphorus trichloride |
4.378 |
10.634 |
-6.256 |
C6H12 |
Cyclohexane |
4.796 |
11.000 |
-6.204 |
C6H12 |
Cyclohexane |
4.840 |
11.000 |
-6.160 |
C5H12 |
Propane, 2,2-dimethyl- |
4.098 |
10.240 |
-6.142 |
CH2Br2 |
dibromomethane |
2.555 |
8.680 |
-6.125 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
3.996 |
10.120 |
-6.124 |
Si2H6 |
disilane |
3.325 |
9.410 |
-6.085 |
Si2H6 |
disilane |
3.325 |
9.410 |
-6.085 |
C6H10 |
1-Hexyne |
4.821 |
10.900 |
-6.079 |
C2H5SC2H5 |
Diethyl sulfide |
4.535 |
10.549 |
-6.014 |
Cl2CS |
Thiophosgene |
3.608 |
9.573 |
-5.964 |
CCl3CHO |
trichloroacetaldehyde |
4.542 |
10.500 |
-5.959 |
C6H5CHO |
benzaldehyde |
6.842 |
12.800 |
-5.958 |
C6H5CHO |
benzaldehyde |
6.844 |
12.800 |
-5.957 |
CCl4 |
Carbon tetrachloride |
4.067 |
10.002 |
-5.935 |
CCl4 |
Carbon tetrachloride |
4.068 |
10.002 |
-5.934 |
CS2 |
Carbon disulfide |
2.816 |
8.749 |
-5.933 |
CS2 |
Carbon disulfide |
2.819 |
8.749 |
-5.930 |
C5H12O |
Propane, 1-ethoxy- |
4.775 |
10.680 |
-5.905 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
3.989 |
9.879 |
-5.891 |
BCl3 |
Borane, trichloro- |
2.921 |
8.700 |
-5.779 |
BCl3 |
Borane, trichloro- |
2.922 |
8.700 |
-5.778 |
C6H5Cl |
chlorobenzene |
6.085 |
11.861 |
-5.776 |
CH3CH2CH2Br |
n-propyl bromide |
3.306 |
9.070 |
-5.764 |
C5H12 |
Pentane |
4.157 |
9.879 |
-5.723 |
CHClCCl2 |
Trichloroethylene |
4.102 |
9.751 |
-5.649 |
C5H11N |
Piperidine |
4.738 |
10.320 |
-5.581 |
C5H11N |
Piperidine |
4.744 |
10.320 |
-5.576 |
C5H10 |
2-Pentene, (E)- |
4.335 |
9.839 |
-5.504 |
C5H10O |
3-Pentanone |
4.446 |
9.930 |
-5.484 |
C5H10O |
3-Pentanone |
4.446 |
9.930 |
-5.484 |
CH2CHCH2CH2CH3 |
1-pentene |
4.193 |
9.650 |
-5.457 |
C5H10O |
2-Pentanone |
4.487 |
9.930 |
-5.443 |
CH2CHCH2CH2CH3 |
1-pentene |
4.269 |
9.650 |
-5.380 |
CH2CHCHCH2 |
1,3-Butadiene |
3.593 |
8.881 |
-5.288 |
ClF3 |
Chlorine trifluoride |
2.209 |
7.483 |
-5.274 |
C6H5NH2 |
aniline |
6.306 |
11.581 |
-5.274 |
C5H10 |
Cyclopentane |
3.937 |
9.170 |
-5.233 |
C5H10 |
Cyclopentane |
3.937 |
9.170 |
-5.233 |
C6H5NO2 |
Nitrobenzene |
7.100 |
12.259 |
-5.160 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.862 |
8.000 |
-5.139 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.464 |
9.591 |
-5.126 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
3.053 |
8.161 |
-5.107 |
CHCl3 |
Chloroform |
3.058 |
8.129 |
-5.072 |
CHCl3 |
Chloroform |
3.059 |
8.129 |
-5.070 |
C2H3Br |
vinyl bromide |
2.542 |
7.590 |
-5.048 |
C6H5OH |
phenol |
5.879 |
10.909 |
-5.030 |
C6H5CN |
phenyl cyanide |
6.955 |
11.981 |
-5.026 |
CH2CHCHCH2 |
1,3-Butadiene |
3.885 |
8.881 |
-4.996 |
C4H10O |
Methyl propyl ether |
3.875 |
8.860 |
-4.985 |
C5H8O |
Cyclopentanone |
4.274 |
9.250 |
-4.976 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
3.026 |
8.000 |
-4.974 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
3.069 |
8.030 |
-4.961 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
3.218 |
8.150 |
-4.932 |
C6H4O2 |
parabenzoquinone |
6.317 |
11.229 |
-4.912 |
C6H6 |
Benzene |
5.060 |
9.959 |
-4.900 |
C6H6 |
Benzene |
5.060 |
9.959 |
-4.899 |
C4H4S |
Thiophene |
4.113 |
9.010 |
-4.897 |
ClF3 |
Chlorine trifluoride |
2.592 |
7.483 |
-4.891 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.520 |
8.401 |
-4.880 |
C2H5Br |
Ethyl bromide |
2.410 |
7.280 |
-4.870 |
C2H5Br |
Ethyl bromide |
2.410 |
7.280 |
-4.870 |
CFCl3 |
Trichloromonofluoromethane |
3.396 |
8.249 |
-4.853 |
CH3SCH3 |
Dimethyl sulfide |
2.700 |
7.550 |
-4.850 |
CH3SCH3 |
Dimethyl sulfide |
2.701 |
7.550 |
-4.849 |
Br2 |
Bromine diatomic |
1.600 |
6.431 |
-4.831 |
C4H10O |
Ethoxy ethane |
3.900 |
8.730 |
-4.829 |
C4H10O |
Ethoxy ethane |
3.901 |
8.730 |
-4.829 |
C4H10O |
2-Butanol, (.+/-.)- |
3.759 |
8.570 |
-4.810 |
C4H10O |
1-Butanol |
3.802 |
8.570 |
-4.767 |
CH3CH2CH2CN |
Butanenitrile |
3.636 |
8.400 |
-4.764 |
C5H5N |
Pyridine |
4.746 |
9.493 |
-4.748 |
CH3CH2CH2CH3 |
Butane |
3.279 |
8.020 |
-4.741 |
CH3CH2SH |
ethanethiol |
2.639 |
7.380 |
-4.740 |
CH3CH2SH |
ethanethiol |
2.646 |
7.380 |
-4.733 |
CH3CH2SH |
ethanethiol |
2.646 |
7.380 |
-4.733 |
CH3CH(CH3)CH3 |
Isobutane |
3.280 |
8.009 |
-4.730 |
CH3CH(CH3)CH3 |
Isobutane |
3.280 |
8.009 |
-4.730 |
CH3CH2CH2CH3 |
Butane |
3.301 |
8.020 |
-4.719 |
CH3CH2CH2CH3 |
Butane |
3.301 |
8.020 |
-4.719 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
3.131 |
7.830 |
-4.699 |
C5H12 |
Butane, 2-methyl- |
4.120 |
8.770 |
-4.650 |
CHOCH2CH2CH3 |
Butanal |
3.548 |
8.180 |
-4.631 |
CH3COCH2CH3 |
2-Butanone |
3.581 |
8.190 |
-4.609 |
CH3CH(NH2)CH3 |
2-Propanamine |
3.168 |
7.769 |
-4.602 |
CH2Cl2 |
Methylene chloride |
2.122 |
6.659 |
-4.537 |
CH2Cl2 |
Methylene chloride |
2.123 |
6.659 |
-4.536 |
NH2CH2CH2CH3 |
1-Propanamine |
3.200 |
7.700 |
-4.499 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
3.396 |
7.880 |
-4.485 |
C2H4S |
Thiirane |
2.444 |
6.910 |
-4.466 |
C2H4S |
Thiirane |
2.444 |
6.910 |
-4.466 |
CH2CHCH2CH3 |
1-Butene |
3.379 |
7.830 |
-4.451 |
CH2CHCH2CH3 |
1-Butene |
3.379 |
7.830 |
-4.451 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.609 |
8.049 |
-4.440 |
C4H8O2 |
Ethyl acetate |
4.232 |
8.620 |
-4.388 |
CHCCH2CH3 |
1-Butyne |
3.035 |
7.410 |
-4.375 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.512 |
7.880 |
-4.368 |
CHOCHCHCH3 |
2-Butenal |
4.141 |
8.500 |
-4.359 |
CH3CH2Cl |
Ethyl chloride |
2.247 |
6.590 |
-4.343 |
C10H8 |
Azulene |
11.187 |
15.520 |
-4.333 |
C3H7ONO |
Propyl nitrite |
4.182 |
8.500 |
-4.318 |
C4H5N |
Pyrrole |
3.650 |
7.940 |
-4.289 |
C4H5N |
Pyrrole |
3.650 |
7.940 |
-4.289 |
C4H8O2 |
1,4-Dioxane |
4.153 |
8.430 |
-4.277 |
C4H6O2 |
2,3-Butanedione |
3.931 |
8.201 |
-4.270 |
C4H6O2 |
2,3-Butanedione |
3.938 |
8.201 |
-4.263 |
C4H6O2 |
2,3-Butanedione |
3.938 |
8.201 |
-4.263 |
HCCCl |
Chloroacetylene |
1.820 |
6.070 |
-4.250 |
C3H7ONO |
Propyl nitrite |
4.280 |
8.500 |
-4.220 |
CH3CCCH3 |
2-Butyne |
3.302 |
7.480 |
-4.178 |
CCl2O |
Phosgene |
2.613 |
6.790 |
-4.177 |
CHFCl2 |
fluorodichloromethane |
2.463 |
6.611 |
-4.148 |
C3H7NO |
dimethylformamide |
3.667 |
7.809 |
-4.142 |
C3H7NO |
dimethylformamide |
3.667 |
7.809 |
-4.142 |
CH2ClCH2OH |
2-Chloroethanol |
2.740 |
6.880 |
-4.141 |
C2H3Cl |
Ethene, chloro- |
2.282 |
6.410 |
-4.129 |
C3H8O2 |
Methane, dimethoxy- |
3.583 |
7.700 |
-4.117 |
CH3Br |
methyl bromide |
1.505 |
5.610 |
-4.105 |
C3H5Cl |
1-Propene, 3-chloro- |
3.318 |
7.400 |
-4.083 |
C4H5N |
(E)-2-Butenenitrile |
4.137 |
8.201 |
-4.064 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.906 |
7.969 |
-4.063 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.906 |
7.969 |
-4.063 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.436 |
6.499 |
-4.063 |
C5H8 |
Spiropentane |
3.987 |
8.049 |
-4.063 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.475 |
6.499 |
-4.025 |
BrCN |
Cyanogen bromide |
1.867 |
5.824 |
-3.957 |
C3H8O3 |
1,2,3-Propanetriol |
3.912 |
7.860 |
-3.948 |
C4H4O |
Furan |
3.323 |
7.230 |
-3.907 |
C4H4O |
Furan |
3.323 |
7.230 |
-3.907 |
AsH3 |
Arsine |
1.591 |
5.468 |
-3.877 |
N(CH3)3 |
Trimethylamine |
3.215 |
7.076 |
-3.861 |
C3H4N2 |
1H-Pyrazole |
3.411 |
7.230 |
-3.819 |
CH3CH2COOH |
Propanoic Acid |
3.181 |
6.960 |
-3.780 |
C3H7OH |
1-Propanol |
2.925 |
6.670 |
-3.745 |
CH3CHOHCH3 |
Isopropyl alcohol |
2.930 |
6.670 |
-3.740 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
4.263 |
8.000 |
-3.737 |
C3H7OH |
1-Propanol |
2.943 |
6.670 |
-3.727 |
C3H4N2 |
1H-Imidazole |
3.383 |
7.090 |
-3.707 |
C3H4N2 |
1H-Imidazole |
3.383 |
7.090 |
-3.707 |
CF2Cl2 |
difluorodichloromethane |
2.686 |
6.370 |
-3.684 |
CF2Cl2 |
difluorodichloromethane |
2.690 |
6.370 |
-3.680 |
H2Se |
Hydrogen selenide |
1.112 |
4.770 |
-3.658 |
H2Se |
Hydrogen selenide |
1.112 |
4.770 |
-3.658 |
CH3CH2CHO |
Propanal |
2.693 |
6.350 |
-3.657 |
CH3CH2CHO |
Propanal |
2.693 |
6.350 |
-3.657 |
C4H2 |
Diacetylene |
3.203 |
6.811 |
-3.608 |
C4H2 |
Diacetylene |
3.203 |
6.811 |
-3.608 |
HCOOC2H5 |
Ethyl formate |
3.284 |
6.880 |
-3.597 |
CH3COCH3 |
Acetone |
2.731 |
6.270 |
-3.539 |
CH3COCH3 |
Acetone |
2.731 |
6.270 |
-3.539 |
CH3CH2NH2 |
Ethylamine |
2.340 |
5.870 |
-3.530 |
CH2CHCHO |
Acrolein |
2.851 |
6.379 |
-3.528 |
CH3COOCH3 |
methyl acetate |
3.309 |
6.811 |
-3.502 |
C2H5CN |
ethyl cyanide |
2.745 |
6.240 |
-3.495 |
CH2CHCH3 |
Propene |
2.498 |
5.990 |
-3.491 |
CH2CHCH3 |
Propene |
2.498 |
5.990 |
-3.491 |
C3H8 |
Propane |
2.458 |
5.921 |
-3.463 |
C3H8 |
Propane |
2.458 |
5.921 |
-3.463 |
C3H8 |
Propane |
2.458 |
5.921 |
-3.463 |
CF3Br |
Bromotrifluoromethane |
2.192 |
5.650 |
-3.459 |
CF3Br |
Bromotrifluoromethane |
2.192 |
5.650 |
-3.459 |
CH2CHCHO |
Acrolein |
2.960 |
6.379 |
-3.419 |
CH2CHCHO |
Acrolein |
2.960 |
6.379 |
-3.419 |
CH3SH |
Methanethiol |
1.775 |
5.186 |
-3.412 |
CH3SH |
Methanethiol |
1.775 |
5.186 |
-3.412 |
Cl2 |
Chlorine diatomic |
1.199 |
4.610 |
-3.411 |
CH3SH |
Methanethiol |
1.776 |
5.186 |
-3.411 |
CH3CCH |
propyne |
2.149 |
5.550 |
-3.401 |
CH3CCH |
propyne |
2.149 |
5.550 |
-3.401 |
GeH4 |
Germane |
1.395 |
4.770 |
-3.375 |
GeH4 |
Germane |
1.395 |
4.770 |
-3.375 |
C3H6 |
Cyclopropane |
2.269 |
5.640 |
-3.371 |
C3H6 |
Cyclopropane |
2.269 |
5.640 |
-3.371 |
C2H6O2S |
Dimethyl sulfone |
5.042 |
8.401 |
-3.358 |
C2H6O2S |
Dimethyl sulfone |
5.042 |
8.401 |
-3.358 |
C3H6O3 |
1,3,5-Trioxane |
3.690 |
7.020 |
-3.330 |
C3H6O3 |
1,3,5-Trioxane |
3.690 |
7.020 |
-3.330 |
OCS |
Carbonyl sulfide |
1.770 |
5.090 |
-3.320 |
OCS |
Carbonyl sulfide |
1.771 |
5.090 |
-3.319 |
B3N3H6 |
borazine |
4.711 |
8.000 |
-3.289 |
SiH4 |
Silane |
1.489 |
4.777 |
-3.289 |
SiH4 |
Silane |
1.489 |
4.777 |
-3.289 |
SiH4 |
Silane |
1.489 |
4.777 |
-3.289 |
C2H6O2 |
1,2-Ethanediol |
2.576 |
5.710 |
-3.134 |
CH3NHCH3 |
Dimethylamine |
2.359 |
5.447 |
-3.088 |
HBr |
hydrogen bromide |
0.539 |
3.616 |
-3.077 |
CH3Cl |
Methyl chloride |
1.351 |
4.416 |
-3.065 |
CH3Cl |
Methyl chloride |
1.351 |
4.416 |
-3.064 |
CH3Cl |
Methyl chloride |
1.351 |
4.416 |
-3.064 |
CH2CCH2 |
allene |
2.637 |
5.690 |
-3.053 |
CH2CCH2 |
allene |
2.638 |
5.690 |
-3.052 |
CH3CONH2 |
Acetamide |
2.641 |
5.670 |
-3.028 |
CH3OCH3 |
Dimethyl ether |
2.134 |
5.160 |
-3.026 |
CH3OCH3 |
Dimethyl ether |
2.134 |
5.160 |
-3.025 |
B2H6 |
Diborane |
2.101 |
5.115 |
-3.014 |
B2H6 |
Diborane |
2.101 |
5.115 |
-3.014 |
B2H6 |
Diborane |
2.102 |
5.115 |
-3.014 |
CH3CH2OH |
Ethanol |
2.101 |
5.112 |
-3.011 |
CH3CH2OH |
Ethanol |
2.101 |
5.112 |
-3.011 |
BeH2 |
beryllium dihydride |
1.409 |
4.340 |
-2.932 |
BeH2 |
beryllium dihydride |
1.409 |
4.340 |
-2.932 |
CH2FCl |
fluorochloromethane |
1.639 |
4.509 |
-2.870 |
PH3 |
Phosphine |
1.386 |
4.237 |
-2.851 |
PH3 |
Phosphine |
1.386 |
4.237 |
-2.851 |
PH3 |
Phosphine |
1.386 |
4.237 |
-2.850 |
CH3COOH |
Acetic acid |
2.334 |
5.149 |
-2.816 |
P |
Phosphorus atom |
0.828 |
3.630 |
-2.802 |
N2O4 |
Dinitrogen tetroxide |
3.705 |
6.495 |
-2.790 |
N2O4 |
Dinitrogen tetroxide |
3.706 |
6.495 |
-2.789 |
H2S |
Hydrogen sulfide |
0.870 |
3.631 |
-2.760 |
H2S |
Hydrogen sulfide |
0.870 |
3.631 |
-2.760 |
H2S |
Hydrogen sulfide |
0.871 |
3.631 |
-2.760 |
C3H2N2 |
Malononitrile |
3.033 |
5.790 |
-2.756 |
PF3 |
Phosphorus trifluoride |
1.725 |
4.414 |
-2.690 |
CH3OCHO |
methyl formate |
2.371 |
5.050 |
-2.679 |
CF3Cl |
Methane, chlorotrifluoro- |
1.975 |
4.650 |
-2.675 |
CF3Cl |
Methane, chlorotrifluoro- |
1.976 |
4.650 |
-2.674 |
C2N2 |
Cyanogen |
2.354 |
5.015 |
-2.661 |
C2N2 |
Cyanogen |
2.354 |
5.015 |
-2.661 |
C3F8 |
perfluoropropane |
3.879 |
6.525 |
-2.645 |
CH2CO |
Ketene |
1.755 |
4.400 |
-2.645 |
CH2CO |
Ketene |
1.755 |
4.400 |
-2.644 |
C2H4 |
Ethylene |
1.551 |
4.188 |
-2.636 |
C2H4 |
Ethylene |
1.551 |
4.188 |
-2.636 |
C2H4 |
Ethylene |
1.552 |
4.188 |
-2.636 |
C2H6 |
Ethane |
1.617 |
4.226 |
-2.609 |
C2H6 |
Ethane |
1.637 |
4.226 |
-2.589 |
C2H6 |
Ethane |
1.637 |
4.226 |
-2.589 |
C2H6 |
Ethane |
1.638 |
4.226 |
-2.589 |
CHF2Cl |
difluorochloromethane |
1.853 |
4.440 |
-2.587 |
C2H4O |
Ethylene oxide |
1.849 |
4.431 |
-2.582 |
C2H4O |
Ethylene oxide |
1.849 |
4.431 |
-2.582 |
CH3NO2 |
Methane, nitro- |
2.289 |
4.800 |
-2.510 |
CH3NO2 |
Methane, nitro- |
2.290 |
4.800 |
-2.510 |
C6F6 |
hexafluorobenzene |
7.115 |
9.580 |
-2.465 |
CH3CHO |
Acetaldehyde |
1.865 |
4.278 |
-2.413 |
CH3CHO |
Acetaldehyde |
1.865 |
4.278 |
-2.413 |
CH3CN |
Acetonitrile |
1.878 |
4.280 |
-2.402 |
CH3CN |
Acetonitrile |
1.878 |
4.280 |
-2.402 |
C2H2 |
Acetylene |
1.108 |
3.487 |
-2.379 |
C2H2 |
Acetylene |
1.108 |
3.487 |
-2.379 |
C2H5F |
fluoroethane |
1.804 |
4.164 |
-2.360 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.044 |
4.400 |
-2.355 |
CHONH2 |
formamide |
1.753 |
4.080 |
-2.327 |
CHONH2 |
formamide |
1.777 |
4.080 |
-2.303 |
CHONH2 |
formamide |
1.777 |
4.080 |
-2.302 |
SO2 |
Sulfur dioxide |
1.590 |
3.882 |
-2.293 |
SO2 |
Sulfur dioxide |
1.590 |
3.882 |
-2.293 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.265 |
4.549 |
-2.284 |
CH3NH2 |
methyl amine |
1.509 |
3.754 |
-2.245 |
CH3NH2 |
methyl amine |
1.509 |
3.754 |
-2.245 |
CH3NH2 |
methyl amine |
1.509 |
3.754 |
-2.245 |
C3F6 |
hexafluoropropene |
3.658 |
5.838 |
-2.181 |
CF3CHF2 |
pentafluoroethane |
2.463 |
4.623 |
-2.161 |
C6H5OCH3 |
Anisole |
10.978 |
13.100 |
-2.122 |
GeF4 |
Germanium tetrafluoride |
1.956 |
4.050 |
-2.094 |
HCl |
Hydrogen chloride |
0.430 |
2.515 |
-2.085 |
GeF4 |
Germanium tetrafluoride |
1.967 |
4.050 |
-2.083 |
C2F6 |
hexafluoroethane |
2.595 |
4.668 |
-2.073 |
N2H4 |
Hydrazine |
1.443 |
3.460 |
-2.017 |
N2H4 |
Hydrazine |
1.443 |
3.460 |
-2.017 |
O3 |
Ozone |
1.068 |
3.079 |
-2.011 |
O3 |
Ozone |
1.068 |
3.079 |
-2.011 |
F2SO |
Thionyl Fluoride |
1.980 |
3.927 |
-1.947 |
CH3OH |
Methyl alcohol |
1.263 |
3.210 |
-1.947 |
CH3OH |
Methyl alcohol |
1.263 |
3.210 |
-1.947 |
CH3OH |
Methyl alcohol |
1.263 |
3.210 |
-1.946 |
SeF6 |
Selenium hexafluoride |
3.436 |
5.320 |
-1.884 |
HCOOH |
Formic acid |
1.448 |
3.319 |
-1.871 |
HCOOH |
Formic acid |
1.449 |
3.319 |
-1.871 |
HCOOH |
Formic acid |
1.449 |
3.319 |
-1.871 |
SO3 |
Sulfur trioxide |
2.468 |
4.297 |
-1.829 |
SO3 |
Sulfur trioxide |
2.468 |
4.297 |
-1.829 |
HCOOH |
Formic acid |
1.492 |
3.319 |
-1.827 |
H2CO |
Formaldehyde |
0.976 |
2.770 |
-1.794 |
H2CO |
Formaldehyde |
0.976 |
2.770 |
-1.794 |
H2CO |
Formaldehyde |
0.976 |
2.770 |
-1.794 |
NO2 |
Nitrogen dioxide |
1.150 |
2.910 |
-1.760 |
NO2 |
Nitrogen dioxide |
1.150 |
2.910 |
-1.760 |
NO2 |
Nitrogen dioxide |
1.150 |
2.910 |
-1.760 |
N2O |
Nitrous oxide |
1.269 |
2.998 |
-1.728 |
N2O |
Nitrous oxide |
1.269 |
2.998 |
-1.728 |
N2O |
Nitrous oxide |
1.270 |
2.998 |
-1.728 |
HCN |
Hydrogen cyanide |
0.919 |
2.593 |
-1.674 |
HCN |
Hydrogen cyanide |
0.919 |
2.593 |
-1.674 |
HCN |
Hydrogen cyanide |
0.919 |
2.593 |
-1.674 |
CH2F2 |
Methane, difluoro- |
1.117 |
2.761 |
-1.644 |
CH2F2 |
Methane, difluoro- |
1.117 |
2.761 |
-1.644 |
CH4 |
Methane |
0.826 |
2.448 |
-1.622 |
CH4 |
Methane |
0.826 |
2.448 |
-1.622 |
CH4 |
Methane |
0.826 |
2.448 |
-1.622 |
SiF4 |
Silicon tetrafluoride |
1.722 |
3.319 |
-1.597 |
NF3 |
Nitrogen trifluoride |
1.212 |
2.810 |
-1.597 |
NF3 |
Nitrogen trifluoride |
1.213 |
2.810 |
-1.597 |
CHF3 |
Methane, trifluoro- |
1.214 |
2.801 |
-1.586 |
CHF3 |
Methane, trifluoro- |
1.215 |
2.801 |
-1.586 |
CH3F |
Methyl fluoride |
0.979 |
2.540 |
-1.561 |
CH3F |
Methyl fluoride |
0.979 |
2.540 |
-1.560 |
CH3F |
Methyl fluoride |
0.980 |
2.540 |
-1.560 |
CF4 |
Carbon tetrafluoride |
1.275 |
2.824 |
-1.549 |
CO2 |
Carbon dioxide |
1.060 |
2.507 |
-1.448 |
CO2 |
Carbon dioxide |
1.060 |
2.507 |
-1.448 |
CO2 |
Carbon dioxide |
1.060 |
2.507 |
-1.448 |
FCN |
Cyanogen fluoride |
1.123 |
2.550 |
-1.427 |
BF3 |
Borane, trifluoro- |
0.997 |
2.420 |
-1.423 |
NH3 |
Ammonia |
0.685 |
2.103 |
-1.418 |
NH3 |
Ammonia |
0.685 |
2.103 |
-1.418 |
NH3 |
Ammonia |
0.685 |
2.103 |
-1.418 |
PF5 |
Phosphorus pentafluoride |
2.321 |
3.650 |
-1.329 |
PF5 |
Phosphorus pentafluoride |
2.322 |
3.650 |
-1.328 |
SF6 |
Sulfur Hexafluoride |
3.194 |
4.490 |
-1.296 |
SF6 |
Sulfur Hexafluoride |
3.194 |
4.490 |
-1.296 |
CO |
Carbon monoxide |
0.701 |
1.953 |
-1.252 |
CO |
Carbon monoxide |
0.701 |
1.953 |
-1.252 |
NO |
Nitric oxide |
0.557 |
1.698 |
-1.141 |
NO |
Nitric oxide |
0.557 |
1.698 |
-1.141 |
NO |
Nitric oxide |
0.557 |
1.698 |
-1.141 |
O2 |
Oxygen diatomic |
0.469 |
1.562 |
-1.093 |
N2 |
Nitrogen diatomic |
0.640 |
1.710 |
-1.070 |
N2 |
Nitrogen diatomic |
0.640 |
1.710 |
-1.070 |
N2 |
Nitrogen diatomic |
0.640 |
1.710 |
-1.070 |
N2 |
Nitrogen diatomic |
0.640 |
1.710 |
-1.070 |
H2O |
Water |
0.432 |
1.501 |
-1.069 |
H2O |
Water |
0.432 |
1.501 |
-1.069 |
CO |
Carbon monoxide |
0.984 |
1.953 |
-0.969 |
N2 |
Nitrogen diatomic |
0.891 |
1.710 |
-0.819 |
MgO |
magnesium oxide |
1.928 |
1.750 |
0.178 |