species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
4.232 |
|
|
NaLi |
lithium sodium |
9.322 |
39.999 |
-30.678 |
NaLi |
lithium sodium |
9.322 |
39.999 |
-30.678 |
C60 |
Buckminsterfullerene |
55.601 |
79.000 |
-23.399 |
C24H12 |
Coronene |
30.746 |
42.499 |
-11.754 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.960 |
17.886 |
-10.926 |
C16H10 |
Pyrene |
18.799 |
29.720 |
-10.921 |
C10H22 |
Decane |
8.878 |
19.100 |
-10.222 |
C14H10 |
Anthracene |
16.767 |
26.700 |
-9.933 |
As4 |
Arsenic tetramer |
7.762 |
17.293 |
-9.532 |
TiCl4 |
Titanium tetrachloride |
5.501 |
15.001 |
-9.500 |
C9H20 |
Nonane |
7.959 |
17.370 |
-9.411 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.874 |
15.610 |
-8.736 |
PBr3 |
Phosphorus tribromide |
5.725 |
14.380 |
-8.655 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
4.118 |
12.499 |
-8.381 |
C8H18 |
Octane |
7.039 |
15.239 |
-8.200 |
C6H5Br |
bromobenzene |
6.662 |
14.700 |
-8.038 |
P4 |
Phosphorus tetramer |
5.626 |
13.589 |
-7.962 |
C10H16 |
adamantane |
8.193 |
15.930 |
-7.737 |
GeCl4 |
Germanium Tetrachloride |
4.904 |
12.490 |
-7.587 |
BBr3 |
Boron tribromide |
3.998 |
11.351 |
-7.353 |
C6H15N |
triethylamine |
6.060 |
13.380 |
-7.319 |
CSe2 |
Carbon diselenide |
3.958 |
11.269 |
-7.311 |
C12H10 |
biphenyl |
12.437 |
19.640 |
-7.204 |
C10H8 |
naphthalene |
10.202 |
17.400 |
-7.198 |
C10H8 |
naphthalene |
10.202 |
17.400 |
-7.198 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
4.189 |
11.301 |
-7.112 |
SiH3Cl |
chlorosilane |
2.096 |
9.113 |
-7.017 |
SiH3Cl |
chlorosilane |
2.096 |
9.113 |
-7.017 |
C5H11Cl |
Pentane, 1-chloro- |
5.120 |
12.000 |
-6.880 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.187 |
10.000 |
-6.813 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.264 |
10.000 |
-6.736 |
C5H12O |
1-Pentanol |
4.853 |
11.581 |
-6.728 |
AsCl3 |
Arsenous trichloride |
4.907 |
11.370 |
-6.463 |
C3H7OC3H7 |
di-n-propyl ether |
5.772 |
12.219 |
-6.447 |
SiCl4 |
Silane, tetrachloro- |
4.849 |
11.269 |
-6.420 |
C6H14 |
Hexane |
5.216 |
11.630 |
-6.413 |
C6H5CHCH2 |
Styrene |
8.047 |
14.409 |
-6.363 |
C3H7OC3H7 |
di-n-propyl ether |
5.885 |
12.219 |
-6.334 |
C6H12 |
hex-1-ene |
5.338 |
11.650 |
-6.312 |
C6H4Cl2 |
1,3-dichlorobenzene |
7.442 |
13.729 |
-6.287 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
4.016 |
10.260 |
-6.245 |
CH3CHBrCH3 |
i-propyl bromide |
3.428 |
9.600 |
-6.172 |
PCl3 |
Phosphorus trichloride |
4.516 |
10.634 |
-6.118 |
Si2H6 |
disilane |
3.365 |
9.410 |
-6.044 |
Si2H6 |
disilane |
3.365 |
9.410 |
-6.044 |
CH2Br2 |
dibromomethane |
2.656 |
8.680 |
-6.024 |
C6H12 |
Cyclohexane |
4.980 |
11.000 |
-6.020 |
C5H12 |
Propane, 2,2-dimethyl- |
4.251 |
10.240 |
-5.988 |
C6H12 |
Cyclohexane |
5.020 |
11.000 |
-5.980 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
4.175 |
10.120 |
-5.945 |
C6H10 |
1-Hexyne |
4.973 |
10.900 |
-5.927 |
CS2 |
Carbon disulfide |
2.846 |
8.749 |
-5.903 |
CS2 |
Carbon disulfide |
2.846 |
8.749 |
-5.903 |
Cl2CS |
Thiophosgene |
3.713 |
9.573 |
-5.860 |
C2H5SC2H5 |
Diethyl sulfide |
4.720 |
10.549 |
-5.830 |
C6H5CHO |
benzaldehyde |
7.018 |
12.800 |
-5.782 |
C6H5CHO |
benzaldehyde |
7.019 |
12.800 |
-5.782 |
CCl3CHO |
trichloroacetaldehyde |
4.743 |
10.500 |
-5.757 |
CCl4 |
Carbon tetrachloride |
4.257 |
10.002 |
-5.745 |
CCl4 |
Carbon tetrachloride |
4.258 |
10.002 |
-5.745 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
4.150 |
9.879 |
-5.730 |
BCl3 |
Borane, trichloro- |
2.981 |
8.700 |
-5.719 |
BCl3 |
Borane, trichloro- |
2.982 |
8.700 |
-5.718 |
C5H12O |
Propane, 1-ethoxy- |
4.963 |
10.680 |
-5.717 |
CH3CH2CH2Br |
n-propyl bromide |
3.436 |
9.070 |
-5.634 |
C6H5Cl |
chlorobenzene |
6.266 |
11.861 |
-5.594 |
C5H12 |
Pentane |
4.312 |
9.879 |
-5.567 |
CHClCCl2 |
Trichloroethylene |
4.257 |
9.751 |
-5.494 |
C5H11N |
Piperidine |
4.924 |
10.320 |
-5.396 |
C5H11N |
Piperidine |
4.930 |
10.320 |
-5.390 |
C5H10 |
2-Pentene, (E)- |
4.469 |
9.839 |
-5.371 |
C5H10O |
3-Pentanone |
4.605 |
9.930 |
-5.325 |
C5H10O |
3-Pentanone |
4.605 |
9.930 |
-5.325 |
CH2CHCH2CH2CH3 |
1-pentene |
4.333 |
9.650 |
-5.317 |
ClF3 |
Chlorine trifluoride |
2.245 |
7.483 |
-5.238 |
CH2CHCH2CH2CH3 |
1-pentene |
4.414 |
9.650 |
-5.236 |
CH2CHCHCH2 |
1,3-Butadiene |
3.694 |
8.881 |
-5.187 |
C6H5NH2 |
aniline |
6.477 |
11.581 |
-5.104 |
C5H10 |
Cyclopentane |
4.087 |
9.170 |
-5.083 |
C5H10 |
Cyclopentane |
4.087 |
9.170 |
-5.083 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.987 |
8.000 |
-5.013 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.605 |
9.591 |
-4.986 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
3.182 |
8.161 |
-4.978 |
C2H3Br |
vinyl bromide |
2.613 |
7.590 |
-4.977 |
C6H5NO2 |
Nitrobenzene |
7.321 |
12.259 |
-4.938 |
CHCl3 |
Chloroform |
3.194 |
8.129 |
-4.935 |
CHCl3 |
Chloroform |
3.194 |
8.129 |
-4.935 |
CH2CHCHCH2 |
1,3-Butadiene |
3.989 |
8.881 |
-4.892 |
C6H5OH |
phenol |
6.038 |
10.909 |
-4.871 |
C6H5CN |
phenyl cyanide |
7.116 |
11.981 |
-4.864 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
3.173 |
8.030 |
-4.857 |
ClF3 |
Chlorine trifluoride |
2.636 |
7.483 |
-4.847 |
C4H10O |
Methyl propyl ether |
4.023 |
8.860 |
-4.837 |
C5H8O |
Cyclopentanone |
4.418 |
9.250 |
-4.831 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
3.172 |
8.000 |
-4.829 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
3.338 |
8.150 |
-4.812 |
C4H4S |
Thiophene |
4.225 |
9.010 |
-4.785 |
Br2 |
Bromine diatomic |
1.648 |
6.431 |
-4.783 |
C2H5Br |
Ethyl bromide |
2.500 |
7.280 |
-4.780 |
C2H5Br |
Ethyl bromide |
2.500 |
7.280 |
-4.780 |
C6H4O2 |
parabenzoquinone |
6.453 |
11.229 |
-4.777 |
C6H6 |
Benzene |
5.196 |
9.959 |
-4.763 |
C6H6 |
Benzene |
5.197 |
9.959 |
-4.763 |
CH3SCH3 |
Dimethyl sulfide |
2.802 |
7.550 |
-4.748 |
CH3SCH3 |
Dimethyl sulfide |
2.802 |
7.550 |
-4.748 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.679 |
8.401 |
-4.722 |
CFCl3 |
Trichloromonofluoromethane |
3.555 |
8.249 |
-4.695 |
C4H10O |
Ethoxy ethane |
4.048 |
8.730 |
-4.681 |
C4H10O |
Ethoxy ethane |
4.049 |
8.730 |
-4.681 |
C4H10O |
2-Butanol, (.+/-.)- |
3.901 |
8.570 |
-4.669 |
CH3CH2CH2CN |
Butanenitrile |
3.739 |
8.400 |
-4.661 |
CH3CH2SH |
ethanethiol |
2.731 |
7.380 |
-4.648 |
CH3CH2SH |
ethanethiol |
2.741 |
7.380 |
-4.639 |
CH3CH2SH |
ethanethiol |
2.741 |
7.380 |
-4.639 |
CH3CH2CH2CH3 |
Butane |
3.394 |
8.020 |
-4.625 |
C4H10O |
1-Butanol |
3.948 |
8.570 |
-4.621 |
C5H5N |
Pyridine |
4.873 |
9.493 |
-4.621 |
CH3CH(CH3)CH3 |
Isobutane |
3.397 |
8.009 |
-4.612 |
CH3CH(CH3)CH3 |
Isobutane |
3.397 |
8.009 |
-4.612 |
CH3CH2CH2CH3 |
Butane |
3.420 |
8.020 |
-4.600 |
CH3CH2CH2CH3 |
Butane |
3.420 |
8.020 |
-4.600 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
3.240 |
7.830 |
-4.590 |
CHOCH2CH2CH3 |
Butanal |
3.663 |
8.180 |
-4.517 |
C5H12 |
Butane, 2-methyl- |
4.272 |
8.770 |
-4.497 |
CH3COCH2CH3 |
2-Butanone |
3.700 |
8.190 |
-4.490 |
CH3CH(NH2)CH3 |
2-Propanamine |
3.288 |
7.769 |
-4.481 |
CH2Cl2 |
Methylene chloride |
2.214 |
6.659 |
-4.446 |
CH2Cl2 |
Methylene chloride |
2.215 |
6.659 |
-4.444 |
C2H4S |
Thiirane |
2.523 |
6.910 |
-4.387 |
C2H4S |
Thiirane |
2.523 |
6.910 |
-4.387 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
3.496 |
7.880 |
-4.384 |
NH2CH2CH2CH3 |
1-Propanamine |
3.323 |
7.700 |
-4.377 |
CH2CHCH2CH3 |
1-Butene |
3.486 |
7.830 |
-4.344 |
CH2CHCH2CH3 |
1-Butene |
3.486 |
7.830 |
-4.344 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.713 |
8.049 |
-4.336 |
CHCCH2CH3 |
1-Butyne |
3.112 |
7.410 |
-4.298 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.612 |
7.880 |
-4.268 |
CHOCHCHCH3 |
2-Butenal |
4.235 |
8.500 |
-4.265 |
CH3CH2Cl |
Ethyl chloride |
2.334 |
6.590 |
-4.256 |
C4H8O2 |
Ethyl acetate |
4.384 |
8.620 |
-4.236 |
HCCCl |
Chloroacetylene |
1.857 |
6.070 |
-4.212 |
C4H5N |
Pyrrole |
3.758 |
7.940 |
-4.182 |
C4H5N |
Pyrrole |
3.758 |
7.940 |
-4.182 |
C3H7ONO |
Propyl nitrite |
4.329 |
8.500 |
-4.170 |
C4H6O2 |
2,3-Butanedione |
4.059 |
8.201 |
-4.142 |
C4H6O2 |
2,3-Butanedione |
4.062 |
8.201 |
-4.138 |
C4H8O2 |
1,4-Dioxane |
4.310 |
8.430 |
-4.120 |
CH3CCCH3 |
2-Butyne |
3.368 |
7.480 |
-4.113 |
CCl2O |
Phosgene |
2.707 |
6.790 |
-4.082 |
C3H7ONO |
Propyl nitrite |
4.440 |
8.500 |
-4.060 |
C2H3Cl |
Ethene, chloro- |
2.353 |
6.410 |
-4.057 |
CH3Br |
methyl bromide |
1.560 |
5.610 |
-4.050 |
CHFCl2 |
fluorodichloromethane |
2.565 |
6.611 |
-4.045 |
C3H7NO |
dimethylformamide |
3.771 |
7.809 |
-4.038 |
C3H7NO |
dimethylformamide |
3.771 |
7.809 |
-4.038 |
C10H8 |
Azulene |
11.484 |
15.520 |
-4.036 |
C3H7NO |
dimethylformamide |
3.777 |
7.809 |
-4.032 |
C3H7NO |
dimethylformamide |
3.777 |
7.809 |
-4.032 |
CH2ClCH2OH |
2-Chloroethanol |
2.859 |
6.880 |
-4.021 |
C4H5N |
(E)-2-Butenenitrile |
4.217 |
8.201 |
-3.983 |
C3H8O2 |
Methane, dimethoxy- |
3.721 |
7.700 |
-3.978 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.530 |
6.499 |
-3.970 |
C3H5Cl |
1-Propene, 3-chloro- |
3.443 |
7.400 |
-3.957 |
BrCN |
Cyanogen bromide |
1.894 |
5.824 |
-3.930 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.576 |
6.499 |
-3.923 |
C5H8 |
Spiropentane |
4.132 |
8.049 |
-3.918 |
AsH3 |
Arsine |
1.598 |
5.468 |
-3.870 |
C4H4O |
Furan |
3.414 |
7.230 |
-3.816 |
C4H4O |
Furan |
3.415 |
7.230 |
-3.815 |
C3H8O3 |
1,2,3-Propanetriol |
4.068 |
7.860 |
-3.792 |
N(CH3)3 |
Trimethylamine |
3.342 |
7.076 |
-3.734 |
C3H4N2 |
1H-Pyrazole |
3.516 |
7.230 |
-3.714 |
CH3CH2COOH |
Propanoic Acid |
3.288 |
6.960 |
-3.673 |
H2Se |
Hydrogen selenide |
1.124 |
4.770 |
-3.646 |
H2Se |
Hydrogen selenide |
1.124 |
4.770 |
-3.646 |
C3H7OH |
1-Propanol |
3.029 |
6.670 |
-3.640 |
CH3CHOHCH3 |
Isopropyl alcohol |
3.037 |
6.670 |
-3.633 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
4.380 |
8.000 |
-3.620 |
C3H7OH |
1-Propanol |
3.052 |
6.670 |
-3.618 |
C3H4N2 |
1H-Imidazole |
3.481 |
7.090 |
-3.608 |
C3H4N2 |
1H-Imidazole |
3.482 |
7.090 |
-3.608 |
CH3CH2CHO |
Propanal |
2.771 |
6.350 |
-3.578 |
CH3CH2CHO |
Propanal |
2.772 |
6.350 |
-3.578 |
C4H2 |
Diacetylene |
3.242 |
6.811 |
-3.569 |
C4H2 |
Diacetylene |
3.242 |
6.811 |
-3.569 |
CF2Cl2 |
difluorodichloromethane |
2.802 |
6.370 |
-3.569 |
CF2Cl2 |
difluorodichloromethane |
2.804 |
6.370 |
-3.567 |
HCOOC2H5 |
Ethyl formate |
3.393 |
6.880 |
-3.488 |
CH2CHCHO |
Acrolein |
2.922 |
6.379 |
-3.458 |
CH3COCH3 |
Acetone |
2.812 |
6.270 |
-3.457 |
CH3COCH3 |
Acetone |
2.813 |
6.270 |
-3.457 |
CH3CH2NH2 |
Ethylamine |
2.425 |
5.870 |
-3.444 |
C2H5CN |
ethyl cyanide |
2.814 |
6.240 |
-3.426 |
CH2CHCH3 |
Propene |
2.567 |
5.990 |
-3.423 |
CH2CHCH3 |
Propene |
2.567 |
5.990 |
-3.422 |
CH3COOCH3 |
methyl acetate |
3.416 |
6.811 |
-3.394 |
CF3Br |
Bromotrifluoromethane |
2.260 |
5.650 |
-3.390 |
CF3Br |
Bromotrifluoromethane |
2.260 |
5.650 |
-3.390 |
GeH4 |
Germane |
1.385 |
4.770 |
-3.385 |
GeH4 |
Germane |
1.386 |
4.770 |
-3.384 |
C3H8 |
Propane |
2.542 |
5.921 |
-3.380 |
C3H8 |
Propane |
2.542 |
5.921 |
-3.380 |
C3H8 |
Propane |
2.542 |
5.921 |
-3.380 |
Cl2 |
Chlorine diatomic |
1.238 |
4.610 |
-3.372 |
CH3CCH |
propyne |
2.190 |
5.550 |
-3.360 |
CH3CCH |
propyne |
2.190 |
5.550 |
-3.360 |
CH3SH |
Methanethiol |
1.832 |
5.186 |
-3.355 |
CH3SH |
Methanethiol |
1.832 |
5.186 |
-3.355 |
CH3SH |
Methanethiol |
1.832 |
5.186 |
-3.355 |
CH2CHCHO |
Acrolein |
3.030 |
6.379 |
-3.349 |
CH2CHCHO |
Acrolein |
3.030 |
6.379 |
-3.349 |
OCS |
Carbonyl sulfide |
1.790 |
5.090 |
-3.300 |
OCS |
Carbonyl sulfide |
1.790 |
5.090 |
-3.300 |
C3H6 |
Cyclopropane |
2.346 |
5.640 |
-3.294 |
C3H6 |
Cyclopropane |
2.346 |
5.640 |
-3.294 |
SiH4 |
Silane |
1.492 |
4.777 |
-3.286 |
SiH4 |
Silane |
1.492 |
4.777 |
-3.286 |
SiH4 |
Silane |
1.493 |
4.777 |
-3.285 |
B3N3H6 |
borazine |
4.795 |
8.000 |
-3.205 |
C3H6O3 |
1,3,5-Trioxane |
3.825 |
7.020 |
-3.195 |
C3H6O3 |
1,3,5-Trioxane |
3.825 |
7.020 |
-3.195 |
C2H6O2S |
Dimethyl sulfone |
5.320 |
8.401 |
-3.081 |
C2H6O2S |
Dimethyl sulfone |
5.320 |
8.401 |
-3.081 |
HBr |
hydrogen bromide |
0.547 |
3.616 |
-3.069 |
C2H6O2 |
1,2-Ethanediol |
2.676 |
5.710 |
-3.034 |
CH3Cl |
Methyl chloride |
1.406 |
4.416 |
-3.010 |
CH3Cl |
Methyl chloride |
1.406 |
4.416 |
-3.010 |
CH3Cl |
Methyl chloride |
1.406 |
4.416 |
-3.010 |
CH3NHCH3 |
Dimethylamine |
2.448 |
5.447 |
-2.999 |
CH2CCH2 |
allene |
2.700 |
5.690 |
-2.990 |
CH2CCH2 |
allene |
2.701 |
5.690 |
-2.989 |
B2H6 |
Diborane |
2.137 |
5.115 |
-2.979 |
B2H6 |
Diborane |
2.137 |
5.115 |
-2.979 |
B2H6 |
Diborane |
2.137 |
5.115 |
-2.979 |
BeH2 |
beryllium dihydride |
1.368 |
4.340 |
-2.973 |
BeH2 |
beryllium dihydride |
1.368 |
4.340 |
-2.973 |
CH3OCH3 |
Dimethyl ether |
2.207 |
5.160 |
-2.953 |
CH3OCH3 |
Dimethyl ether |
2.207 |
5.160 |
-2.953 |
CH3CONH2 |
Acetamide |
2.725 |
5.670 |
-2.945 |
CH3CH2OH |
Ethanol |
2.174 |
5.112 |
-2.939 |
CH3CH2OH |
Ethanol |
2.174 |
5.112 |
-2.938 |
P |
Phosphorus atom |
0.773 |
3.630 |
-2.857 |
PH3 |
Phosphine |
1.403 |
4.237 |
-2.833 |
PH3 |
Phosphine |
1.403 |
4.237 |
-2.833 |
PH3 |
Phosphine |
1.403 |
4.237 |
-2.833 |
CH2FCl |
fluorochloromethane |
1.699 |
4.509 |
-2.810 |
CH3COOH |
Acetic acid |
2.404 |
5.149 |
-2.745 |
H2S |
Hydrogen sulfide |
0.888 |
3.631 |
-2.743 |
H2S |
Hydrogen sulfide |
0.888 |
3.631 |
-2.743 |
H2S |
Hydrogen sulfide |
0.888 |
3.631 |
-2.743 |
C3H2N2 |
Malononitrile |
3.086 |
5.790 |
-2.704 |
PF3 |
Phosphorus trifluoride |
1.738 |
4.414 |
-2.677 |
C2N2 |
Cyanogen |
2.378 |
5.015 |
-2.637 |
C2N2 |
Cyanogen |
2.378 |
5.015 |
-2.637 |
N2O4 |
Dinitrogen tetroxide |
3.861 |
6.495 |
-2.633 |
N2O4 |
Dinitrogen tetroxide |
3.863 |
6.495 |
-2.632 |
CH2CO |
Ketene |
1.786 |
4.400 |
-2.614 |
CH2CO |
Ketene |
1.786 |
4.400 |
-2.614 |
CH3OCHO |
methyl formate |
2.443 |
5.050 |
-2.607 |
CF3Cl |
Methane, chlorotrifluoro- |
2.046 |
4.650 |
-2.604 |
CF3Cl |
Methane, chlorotrifluoro- |
2.046 |
4.650 |
-2.604 |
C2H4 |
Ethylene |
1.592 |
4.188 |
-2.595 |
C2H4 |
Ethylene |
1.592 |
4.188 |
-2.595 |
C2H4 |
Ethylene |
1.592 |
4.188 |
-2.595 |
C2H6 |
Ethane |
1.671 |
4.226 |
-2.555 |
C2H6 |
Ethane |
1.689 |
4.226 |
-2.537 |
C2H6 |
Ethane |
1.689 |
4.226 |
-2.537 |
C2H6 |
Ethane |
1.689 |
4.226 |
-2.537 |
C2H4O |
Ethylene oxide |
1.905 |
4.431 |
-2.526 |
C2H4O |
Ethylene oxide |
1.906 |
4.431 |
-2.525 |
CHF2Cl |
difluorochloromethane |
1.918 |
4.440 |
-2.521 |
C3F8 |
perfluoropropane |
4.043 |
6.525 |
-2.481 |
CH3NO2 |
Methane, nitro- |
2.375 |
4.800 |
-2.425 |
CH3NO2 |
Methane, nitro- |
2.375 |
4.800 |
-2.425 |
CH3CN |
Acetonitrile |
1.911 |
4.280 |
-2.369 |
CH3CN |
Acetonitrile |
1.911 |
4.280 |
-2.368 |
CH3CHO |
Acetaldehyde |
1.910 |
4.278 |
-2.368 |
CH3CHO |
Acetaldehyde |
1.910 |
4.278 |
-2.368 |
C2H2 |
Acetylene |
1.125 |
3.487 |
-2.362 |
C2H2 |
Acetylene |
1.125 |
3.487 |
-2.362 |
C2H5F |
fluoroethane |
1.860 |
4.164 |
-2.304 |
C6F6 |
hexafluorobenzene |
7.279 |
9.580 |
-2.302 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.109 |
4.400 |
-2.291 |
CHONH2 |
formamide |
1.796 |
4.080 |
-2.284 |
SO2 |
Sulfur dioxide |
1.612 |
3.882 |
-2.270 |
SO2 |
Sulfur dioxide |
1.613 |
3.882 |
-2.270 |
CHONH2 |
formamide |
1.824 |
4.080 |
-2.256 |
CHONH2 |
formamide |
1.825 |
4.080 |
-2.255 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.341 |
4.549 |
-2.209 |
CH3NH2 |
methyl amine |
1.562 |
3.754 |
-2.191 |
CH3NH2 |
methyl amine |
1.562 |
3.754 |
-2.191 |
CH3NH2 |
methyl amine |
1.562 |
3.754 |
-2.191 |
GeF4 |
Germanium tetrafluoride |
1.954 |
4.050 |
-2.096 |
C3F6 |
hexafluoropropene |
3.751 |
5.838 |
-2.087 |
GeF4 |
Germanium tetrafluoride |
1.964 |
4.050 |
-2.086 |
C6H5OCH3 |
Anisole |
11.024 |
13.100 |
-2.076 |
HCl |
Hydrogen chloride |
0.440 |
2.515 |
-2.075 |
CF3CHF2 |
pentafluoroethane |
2.551 |
4.623 |
-2.072 |
O3 |
Ozone |
1.093 |
3.079 |
-1.987 |
O3 |
Ozone |
1.093 |
3.079 |
-1.987 |
C2F6 |
hexafluoroethane |
2.695 |
4.668 |
-1.972 |
N2H4 |
Hydrazine |
1.511 |
3.460 |
-1.949 |
N2H4 |
Hydrazine |
1.511 |
3.460 |
-1.949 |
F2SO |
Thionyl Fluoride |
2.013 |
3.927 |
-1.914 |
CH3OH |
Methyl alcohol |
1.303 |
3.210 |
-1.907 |
CH3OH |
Methyl alcohol |
1.303 |
3.210 |
-1.907 |
CH3OH |
Methyl alcohol |
1.303 |
3.210 |
-1.907 |
SeF6 |
Selenium hexafluoride |
3.482 |
5.320 |
-1.837 |
HCOOH |
Formic acid |
1.483 |
3.319 |
-1.836 |
HCOOH |
Formic acid |
1.483 |
3.319 |
-1.836 |
HCOOH |
Formic acid |
1.483 |
3.319 |
-1.836 |
HCOOH |
Formic acid |
1.528 |
3.319 |
-1.791 |
SO3 |
Sulfur trioxide |
2.520 |
4.297 |
-1.778 |
SO3 |
Sulfur trioxide |
2.520 |
4.297 |
-1.777 |
H2CO |
Formaldehyde |
0.993 |
2.770 |
-1.776 |
H2CO |
Formaldehyde |
0.993 |
2.770 |
-1.776 |
H2CO |
Formaldehyde |
0.993 |
2.770 |
-1.776 |
NO2 |
Nitrogen dioxide |
1.174 |
2.910 |
-1.736 |
NO2 |
Nitrogen dioxide |
1.175 |
2.910 |
-1.736 |
NO2 |
Nitrogen dioxide |
1.175 |
2.910 |
-1.736 |
N2O |
Nitrous oxide |
1.291 |
2.998 |
-1.706 |
N2O |
Nitrous oxide |
1.292 |
2.998 |
-1.706 |
N2O |
Nitrous oxide |
1.292 |
2.998 |
-1.706 |
HCN |
Hydrogen cyanide |
0.931 |
2.593 |
-1.662 |
HCN |
Hydrogen cyanide |
0.931 |
2.593 |
-1.662 |
HCN |
Hydrogen cyanide |
0.931 |
2.593 |
-1.662 |
CH2F2 |
Methane, difluoro- |
1.143 |
2.761 |
-1.618 |
CH2F2 |
Methane, difluoro- |
1.143 |
2.761 |
-1.618 |
CH4 |
Methane |
0.849 |
2.448 |
-1.599 |
CH4 |
Methane |
0.849 |
2.448 |
-1.599 |
CH4 |
Methane |
0.849 |
2.448 |
-1.599 |
SiF4 |
Silicon tetrafluoride |
1.728 |
3.319 |
-1.591 |
NF3 |
Nitrogen trifluoride |
1.245 |
2.810 |
-1.564 |
NF3 |
Nitrogen trifluoride |
1.246 |
2.810 |
-1.564 |
CHF3 |
Methane, trifluoro- |
1.242 |
2.801 |
-1.559 |
CHF3 |
Methane, trifluoro- |
1.242 |
2.801 |
-1.559 |
CH3F |
Methyl fluoride |
1.004 |
2.540 |
-1.536 |
CH3F |
Methyl fluoride |
1.004 |
2.540 |
-1.536 |
CH3F |
Methyl fluoride |
1.004 |
2.540 |
-1.536 |
CF4 |
Carbon tetrafluoride |
1.306 |
2.824 |
-1.519 |
CO2 |
Carbon dioxide |
1.074 |
2.507 |
-1.433 |
CO2 |
Carbon dioxide |
1.074 |
2.507 |
-1.433 |
CO2 |
Carbon dioxide |
1.074 |
2.507 |
-1.433 |
BF3 |
Borane, trifluoro- |
1.003 |
2.420 |
-1.416 |
FCN |
Cyanogen fluoride |
1.140 |
2.550 |
-1.410 |
NH3 |
Ammonia |
0.707 |
2.103 |
-1.396 |
NH3 |
Ammonia |
0.707 |
2.103 |
-1.396 |
NH3 |
Ammonia |
0.707 |
2.103 |
-1.396 |
PF5 |
Phosphorus pentafluoride |
2.353 |
3.650 |
-1.297 |
PF5 |
Phosphorus pentafluoride |
2.353 |
3.650 |
-1.297 |
CO |
Carbon monoxide |
0.706 |
1.953 |
-1.247 |
CO |
Carbon monoxide |
0.706 |
1.953 |
-1.247 |
SF6 |
Sulfur Hexafluoride |
3.279 |
4.490 |
-1.211 |
SF6 |
Sulfur Hexafluoride |
3.279 |
4.490 |
-1.211 |
NO |
Nitric oxide |
0.564 |
1.698 |
-1.134 |
NO |
Nitric oxide |
0.564 |
1.698 |
-1.134 |
NO |
Nitric oxide |
0.564 |
1.698 |
-1.134 |
O2 |
Oxygen diatomic |
0.476 |
1.562 |
-1.086 |
N2 |
Nitrogen diatomic |
0.646 |
1.710 |
-1.064 |
N2 |
Nitrogen diatomic |
0.646 |
1.710 |
-1.064 |
N2 |
Nitrogen diatomic |
0.646 |
1.710 |
-1.064 |
N2 |
Nitrogen diatomic |
0.646 |
1.710 |
-1.064 |
H2O |
Water |
0.447 |
1.501 |
-1.054 |
H2O |
Water |
0.447 |
1.501 |
-1.054 |
CO |
Carbon monoxide |
1.048 |
1.953 |
-0.905 |
N2 |
Nitrogen diatomic |
0.893 |
1.710 |
-0.817 |
MgO |
magnesium oxide |
1.920 |
1.750 |
0.170 |
CaO |
Calcium monoxide |
6.387 |
2.841 |
3.546 |
CaO |
Calcium monoxide |
6.387 |
2.841 |
3.546 |