species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.743 |
|
|
C60 |
Buckminsterfullerene |
45.204 |
79.000 |
-33.796 |
NaLi |
lithium sodium |
9.117 |
39.999 |
-30.883 |
NaLi |
lithium sodium |
9.117 |
39.999 |
-30.883 |
C24H12 |
Coronene |
24.440 |
42.499 |
-18.059 |
C16H10 |
Pyrene |
15.690 |
29.720 |
-14.030 |
C14H10 |
Anthracene |
13.883 |
26.700 |
-12.817 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
5.178 |
17.886 |
-12.708 |
C10H22 |
Decane |
8.176 |
19.100 |
-10.924 |
TiCl4 |
Titanium tetrachloride |
4.347 |
15.001 |
-10.653 |
C9H20 |
Nonane |
7.343 |
17.370 |
-10.027 |
PBr3 |
Phosphorus tribromide |
4.943 |
14.380 |
-9.437 |
As4 |
Arsenic tetramer |
7.881 |
17.293 |
-9.412 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.365 |
15.610 |
-9.245 |
C12H10 |
biphenyl |
10.557 |
19.640 |
-9.083 |
C6H5Br |
bromobenzene |
5.855 |
14.700 |
-8.845 |
C8H18 |
Octane |
6.512 |
15.239 |
-8.728 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
3.798 |
12.499 |
-8.701 |
C10H8 |
naphthalene |
8.815 |
17.400 |
-8.584 |
C10H8 |
naphthalene |
8.815 |
17.400 |
-8.584 |
GeCl4 |
Germanium Tetrachloride |
4.024 |
12.490 |
-8.467 |
C10H16 |
adamantane |
7.576 |
15.930 |
-8.354 |
BBr3 |
Boron tribromide |
3.204 |
11.351 |
-8.147 |
P4 |
Phosphorus tetramer |
5.520 |
13.589 |
-8.069 |
C6H15N |
triethylamine |
5.460 |
13.380 |
-7.920 |
C7H16 |
heptane |
5.682 |
13.371 |
-7.688 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
3.843 |
11.301 |
-7.458 |
CSe2 |
Carbon diselenide |
3.885 |
11.269 |
-7.385 |
C6H5CHCH2 |
Styrene |
7.031 |
14.409 |
-7.378 |
SiCl4 |
Silane, tetrachloro- |
3.899 |
11.269 |
-7.370 |
C5H11Cl |
Pentane, 1-chloro- |
4.676 |
12.000 |
-7.324 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.435 |
13.729 |
-7.294 |
SiH3Cl |
chlorosilane |
1.885 |
9.113 |
-7.228 |
SiH3Cl |
chlorosilane |
1.885 |
9.113 |
-7.228 |
C5H12O |
1-Pentanol |
4.442 |
11.581 |
-7.139 |
AsCl3 |
Arsenous trichloride |
4.313 |
11.370 |
-7.057 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
2.961 |
10.000 |
-7.039 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.013 |
10.000 |
-6.987 |
C3H7OC3H7 |
di-n-propyl ether |
5.262 |
12.219 |
-6.957 |
C3H7OC3H7 |
di-n-propyl ether |
5.333 |
12.219 |
-6.887 |
C6H14 |
Hexane |
4.856 |
11.630 |
-6.773 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
3.497 |
10.260 |
-6.763 |
C6H5CHO |
benzaldehyde |
6.065 |
12.800 |
-6.735 |
C6H5CHO |
benzaldehyde |
6.065 |
12.800 |
-6.735 |
PCl3 |
Phosphorus trichloride |
3.931 |
10.634 |
-6.702 |
CCl3CHO |
trichloroacetaldehyde |
3.811 |
10.500 |
-6.690 |
C6H12 |
hex-1-ene |
4.986 |
11.650 |
-6.664 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
3.613 |
10.120 |
-6.506 |
CCl4 |
Carbon tetrachloride |
3.572 |
10.002 |
-6.430 |
CCl4 |
Carbon tetrachloride |
3.572 |
10.002 |
-6.430 |
CH3CHBrCH3 |
i-propyl bromide |
3.203 |
9.600 |
-6.397 |
C6H10 |
1-Hexyne |
4.515 |
10.900 |
-6.385 |
Cl2CS |
Thiophosgene |
3.220 |
9.573 |
-6.353 |
C6H12 |
Cyclohexane |
4.657 |
11.000 |
-6.343 |
BCl3 |
Borane, trichloro- |
2.358 |
8.700 |
-6.342 |
BCl3 |
Borane, trichloro- |
2.358 |
8.700 |
-6.342 |
C6H12 |
Cyclohexane |
4.688 |
11.000 |
-6.311 |
C6H5Cl |
chlorobenzene |
5.565 |
11.861 |
-6.295 |
CH2Br2 |
dibromomethane |
2.387 |
8.680 |
-6.294 |
Si2H6 |
disilane |
3.140 |
9.410 |
-6.270 |
Si2H6 |
disilane |
3.140 |
9.410 |
-6.270 |
C5H12 |
Propane, 2,2-dimethyl- |
3.980 |
10.240 |
-6.259 |
C5H12O |
Propane, 1-ethoxy- |
4.498 |
10.680 |
-6.182 |
C6H10O |
cyclohexanone |
4.894 |
11.061 |
-6.167 |
C2H5SC2H5 |
Diethyl sulfide |
4.395 |
10.549 |
-6.155 |
C6H5CH3 |
toluene |
5.716 |
11.861 |
-6.145 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
3.822 |
9.879 |
-6.058 |
CHClCCl2 |
Trichloroethylene |
3.738 |
9.751 |
-6.013 |
C6H5NH2 |
aniline |
5.570 |
11.581 |
-6.011 |
CS2 |
Carbon disulfide |
2.766 |
8.749 |
-5.982 |
CS2 |
Carbon disulfide |
2.766 |
8.749 |
-5.982 |
CH3CH2CH2Br |
n-propyl bromide |
3.204 |
9.070 |
-5.866 |
C5H11N |
Piperidine |
4.468 |
10.320 |
-5.851 |
C5H12 |
Pentane |
4.033 |
9.879 |
-5.846 |
C6H5CN |
phenyl cyanide |
6.138 |
11.981 |
-5.843 |
C5H11N |
Piperidine |
4.502 |
10.320 |
-5.817 |
C6H5NO2 |
Nitrobenzene |
6.459 |
12.259 |
-5.800 |
C5H10O |
3-Pentanone |
4.183 |
9.930 |
-5.747 |
C5H10O |
3-Pentanone |
4.183 |
9.930 |
-5.747 |
C6H5OH |
phenol |
5.250 |
10.909 |
-5.660 |
C5H10 |
2-Pentene, (E)- |
4.195 |
9.839 |
-5.644 |
CH2CHCH2CH2CH3 |
1-pentene |
4.098 |
9.650 |
-5.552 |
CH2CHCH2CH2CH3 |
1-pentene |
4.153 |
9.650 |
-5.497 |
CH2CHCHCH2 |
1,3-Butadiene |
3.417 |
8.881 |
-5.464 |
C6H4O2 |
parabenzoquinone |
5.791 |
11.229 |
-5.439 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.177 |
9.591 |
-5.414 |
CHCl3 |
Chloroform |
2.727 |
8.129 |
-5.402 |
CHCl3 |
Chloroform |
2.727 |
8.129 |
-5.402 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.032 |
8.401 |
-5.368 |
C5H10 |
Cyclopentane |
3.836 |
9.170 |
-5.334 |
C5H10 |
Cyclopentane |
3.836 |
9.170 |
-5.334 |
ClF3 |
Chlorine trifluoride |
2.154 |
7.483 |
-5.330 |
CFCl3 |
Trichloromonofluoromethane |
2.932 |
8.249 |
-5.317 |
C6H5F |
Fluorobenzene |
4.885 |
10.200 |
-5.315 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
2.847 |
8.161 |
-5.314 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.745 |
8.000 |
-5.256 |
C5H8O |
Cyclopentanone |
4.026 |
9.250 |
-5.224 |
C4H10O |
Methyl propyl ether |
3.652 |
8.860 |
-5.208 |
C6H6 |
Benzene |
4.754 |
9.959 |
-5.206 |
C6H6 |
Benzene |
4.754 |
9.959 |
-5.205 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.830 |
8.000 |
-5.171 |
C4H4S |
Thiophene |
3.847 |
9.010 |
-5.162 |
CH2CHCHCH2 |
1,3-Butadiene |
3.728 |
8.881 |
-5.153 |
C2H3Br |
vinyl bromide |
2.438 |
7.590 |
-5.152 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
3.011 |
8.150 |
-5.139 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
2.895 |
8.030 |
-5.135 |
C5H5N |
Pyridine |
4.397 |
9.493 |
-5.097 |
C4H10O |
Ethoxy ethane |
3.668 |
8.730 |
-5.061 |
C4H10O |
Ethoxy ethane |
3.668 |
8.730 |
-5.061 |
CH3CH2CH2CN |
Butanenitrile |
3.380 |
8.400 |
-5.020 |
C4H10O |
2-Butanol, (.+/-.)- |
3.555 |
8.570 |
-5.014 |
C10H8 |
Azulene |
10.548 |
15.520 |
-4.972 |
C4H10O |
1-Butanol |
3.619 |
8.570 |
-4.950 |
C2H5Br |
Ethyl bromide |
2.358 |
7.280 |
-4.922 |
C2H5Br |
Ethyl bromide |
2.358 |
7.280 |
-4.922 |
CH3SCH3 |
Dimethyl sulfide |
2.634 |
7.550 |
-4.916 |
CH3SCH3 |
Dimethyl sulfide |
2.635 |
7.550 |
-4.915 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
2.930 |
7.830 |
-4.901 |
CH3CH2SH |
ethanethiol |
2.553 |
7.380 |
-4.826 |
CH3CH2CH2CH3 |
Butane |
3.198 |
8.020 |
-4.822 |
CHOCH2CH2CH3 |
Butanal |
3.359 |
8.180 |
-4.821 |
C4H8O2 |
Ethyl acetate |
3.800 |
8.620 |
-4.820 |
CH3COCH2CH3 |
2-Butanone |
3.370 |
8.190 |
-4.820 |
CH3CH(CH3)CH3 |
Isobutane |
3.197 |
8.009 |
-4.813 |
CH3CH(CH3)CH3 |
Isobutane |
3.197 |
8.009 |
-4.813 |
CH3CH2CH2CH3 |
Butane |
3.216 |
8.020 |
-4.803 |
CH3CH2CH2CH3 |
Butane |
3.217 |
8.020 |
-4.803 |
CH3CH2SH |
ethanethiol |
2.578 |
7.380 |
-4.802 |
CH3CH2SH |
ethanethiol |
2.578 |
7.380 |
-4.802 |
C5H12 |
Butane, 2-methyl- |
3.999 |
8.770 |
-4.771 |
CHBr3 |
bromoform |
7.074 |
11.840 |
-4.766 |
CH3CH(NH2)CH3 |
2-Propanamine |
3.004 |
7.769 |
-4.765 |
Br2 |
Bromine diatomic |
1.704 |
6.431 |
-4.727 |
C3H7ONO |
Propyl nitrite |
3.774 |
8.500 |
-4.726 |
CHOCHCHCH3 |
2-Butenal |
3.785 |
8.500 |
-4.714 |
NH2CH2CH2CH3 |
1-Propanamine |
3.003 |
7.700 |
-4.697 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.279 |
7.969 |
-4.690 |
C3H7ONO |
Propyl nitrite |
3.811 |
8.500 |
-4.689 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.368 |
8.049 |
-4.682 |
CH2Cl2 |
Methylene chloride |
1.978 |
6.659 |
-4.682 |
CH2Cl2 |
Methylene chloride |
1.979 |
6.659 |
-4.681 |
C4H6O2 |
2,3-Butanedione |
3.579 |
8.201 |
-4.621 |
C4H8O2 |
1,4-Dioxane |
3.810 |
8.430 |
-4.620 |
C3H7NO |
dimethylformamide |
3.234 |
7.809 |
-4.575 |
C3H7NO |
dimethylformamide |
3.234 |
7.809 |
-4.575 |
CHCCH2CH3 |
1-Butyne |
2.841 |
7.410 |
-4.569 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
3.323 |
7.880 |
-4.557 |
C3H8O2 |
Methane, dimethoxy- |
3.153 |
7.700 |
-4.547 |
C3H7NO |
dimethylformamide |
3.264 |
7.809 |
-4.546 |
C3H7NO |
dimethylformamide |
3.264 |
7.809 |
-4.546 |
CCl2O |
Phosgene |
2.260 |
6.790 |
-4.530 |
CH2CHCH2CH3 |
1-Butene |
3.315 |
7.830 |
-4.515 |
CH2CHCH2CH3 |
1-Butene |
3.315 |
7.830 |
-4.515 |
C4H5N |
Pyrrole |
3.436 |
7.940 |
-4.504 |
C4H5N |
Pyrrole |
3.436 |
7.940 |
-4.504 |
C2H4S |
Thiirane |
2.413 |
6.910 |
-4.497 |
C2H4S |
Thiirane |
2.413 |
6.910 |
-4.497 |
CH3CCCH3 |
2-Butyne |
2.992 |
7.480 |
-4.489 |
C4H5N |
(E)-2-Butenenitrile |
3.720 |
8.201 |
-4.481 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.406 |
7.880 |
-4.474 |
CHFCl2 |
fluorodichloromethane |
2.143 |
6.611 |
-4.468 |
C2H6O2S |
Dimethyl sulfone |
3.943 |
8.401 |
-4.457 |
C2H6O2S |
Dimethyl sulfone |
3.943 |
8.401 |
-4.457 |
C3H8O2 |
Methane, dimethoxy- |
3.248 |
7.700 |
-4.452 |
HCCCl |
Chloroacetylene |
1.655 |
6.070 |
-4.414 |
CH3CH2Cl |
Ethyl chloride |
2.176 |
6.590 |
-4.413 |
C2H8N2 |
Ethylenediamine |
2.797 |
7.200 |
-4.403 |
C3H8O3 |
1,2,3-Propanetriol |
3.511 |
7.860 |
-4.349 |
CH2ClCH2OH |
2-Chloroethanol |
2.579 |
6.880 |
-4.301 |
C3H5Cl |
1-Propene, 3-chloro- |
3.153 |
7.400 |
-4.247 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.273 |
6.499 |
-4.226 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.278 |
6.499 |
-4.221 |
BrCN |
Cyanogen bromide |
1.604 |
5.824 |
-4.220 |
C5H8 |
Spiropentane |
3.845 |
8.049 |
-4.205 |
C2H3Cl |
Ethene, chloro- |
2.220 |
6.410 |
-4.191 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
3.826 |
8.000 |
-4.174 |
C4H4O |
Furan |
3.088 |
7.230 |
-4.142 |
C4H4O |
Furan |
3.088 |
7.230 |
-4.142 |
CH3Br |
methyl bromide |
1.499 |
5.610 |
-4.111 |
CF2Cl2 |
difluorodichloromethane |
2.261 |
6.370 |
-4.110 |
CF2Cl2 |
difluorodichloromethane |
2.262 |
6.370 |
-4.109 |
C4H2 |
Diacetylene |
2.708 |
6.811 |
-4.102 |
C4H2 |
Diacetylene |
2.708 |
6.811 |
-4.102 |
C3H4N2 |
1H-Pyrazole |
3.156 |
7.230 |
-4.074 |
CH3CH2COOH |
Propanoic Acid |
2.898 |
6.960 |
-4.063 |
N(CH3)3 |
Trimethylamine |
3.021 |
7.076 |
-4.055 |
B3N3H6 |
borazine |
3.988 |
8.000 |
-4.013 |
C3H4N2 |
1H-Imidazole |
3.114 |
7.090 |
-3.976 |
C3H4N2 |
1H-Imidazole |
3.114 |
7.090 |
-3.976 |
HCOOC2H5 |
Ethyl formate |
2.951 |
6.880 |
-3.930 |
C6F6 |
hexafluorobenzene |
5.655 |
9.580 |
-3.925 |
AsH3 |
Arsine |
1.545 |
5.468 |
-3.923 |
CH3CHOHCH3 |
Isopropyl alcohol |
2.775 |
6.670 |
-3.895 |
C3H7OH |
1-Propanol |
2.788 |
6.670 |
-3.882 |
C3H7OH |
1-Propanol |
2.800 |
6.670 |
-3.870 |
CH3COOCH3 |
methyl acetate |
2.954 |
6.811 |
-3.857 |
CF3Br |
Bromotrifluoromethane |
1.803 |
5.650 |
-3.847 |
CF3Br |
Bromotrifluoromethane |
1.803 |
5.650 |
-3.847 |
CH3CH2CHO |
Propanal |
2.547 |
6.350 |
-3.803 |
CH3CH2CHO |
Propanal |
2.547 |
6.350 |
-3.803 |
ClF3 |
Chlorine trifluoride |
3.689 |
7.483 |
-3.795 |
CH2Br2 |
dibromomethane |
4.895 |
8.680 |
-3.786 |
C3H6O3 |
1,3,5-Trioxane |
3.271 |
7.020 |
-3.748 |
C3H6O3 |
1,3,5-Trioxane |
3.271 |
7.020 |
-3.748 |
CH2CHCHO |
Acrolein |
2.649 |
6.379 |
-3.731 |
CH3COCH3 |
Acetone |
2.566 |
6.270 |
-3.704 |
CH3COCH3 |
Acetone |
2.567 |
6.270 |
-3.703 |
H2Se |
Hydrogen selenide |
1.079 |
4.770 |
-3.691 |
H2Se |
Hydrogen selenide |
1.079 |
4.770 |
-3.691 |
C2H5CN |
ethyl cyanide |
2.550 |
6.240 |
-3.690 |
CH3CH2NH2 |
Ethylamine |
2.195 |
5.870 |
-3.674 |
CH2CHCHO |
Acrolein |
2.785 |
6.379 |
-3.594 |
CH2CHCHO |
Acrolein |
2.785 |
6.379 |
-3.594 |
CH3CCH |
propyne |
1.996 |
5.550 |
-3.554 |
CH3CCH |
propyne |
1.996 |
5.550 |
-3.554 |
CH2CHCH3 |
Propene |
2.474 |
5.990 |
-3.516 |
CH2CHCH3 |
Propene |
2.475 |
5.990 |
-3.514 |
C3H8 |
Propane |
2.408 |
5.921 |
-3.513 |
C3H8 |
Propane |
2.408 |
5.921 |
-3.513 |
C3H8 |
Propane |
2.408 |
5.921 |
-3.513 |
C3F8 |
perfluoropropane |
3.028 |
6.525 |
-3.497 |
CH3SH |
Methanethiol |
1.734 |
5.186 |
-3.453 |
CH3SH |
Methanethiol |
1.734 |
5.186 |
-3.453 |
CH3SH |
Methanethiol |
1.734 |
5.186 |
-3.453 |
OCS |
Carbonyl sulfide |
1.679 |
5.090 |
-3.411 |
OCS |
Carbonyl sulfide |
1.679 |
5.090 |
-3.411 |
C3H6 |
Cyclopropane |
2.231 |
5.640 |
-3.409 |
C3H6 |
Cyclopropane |
2.231 |
5.640 |
-3.409 |
SiH4 |
Silane |
1.402 |
4.777 |
-3.376 |
SiH4 |
Silane |
1.402 |
4.777 |
-3.376 |
SiH4 |
Silane |
1.402 |
4.777 |
-3.376 |
GeH4 |
Germane |
1.420 |
4.770 |
-3.350 |
GeH4 |
Germane |
1.421 |
4.770 |
-3.349 |
C2H6O2 |
1,2-Ethanediol |
2.382 |
5.710 |
-3.328 |
Cl2 |
Chlorine diatomic |
1.290 |
4.610 |
-3.321 |
Cl2 |
Chlorine diatomic |
1.290 |
4.610 |
-3.320 |
N2O4 |
Dinitrogen tetroxide |
3.175 |
6.495 |
-3.320 |
N2O4 |
Dinitrogen tetroxide |
3.176 |
6.495 |
-3.319 |
CH3CONH2 |
Acetamide |
2.364 |
5.670 |
-3.305 |
CH3NHCH3 |
Dimethylamine |
2.218 |
5.447 |
-3.230 |
C6H5OCH3 |
Anisole |
9.903 |
13.100 |
-3.196 |
BeH2 |
beryllium dihydride |
1.172 |
4.340 |
-3.169 |
BeH2 |
beryllium dihydride |
1.172 |
4.340 |
-3.169 |
CH3OCH3 |
Dimethyl ether |
1.997 |
5.160 |
-3.163 |
CH3OCH3 |
Dimethyl ether |
1.997 |
5.160 |
-3.163 |
CH3CH2OH |
Ethanol |
1.992 |
5.112 |
-3.121 |
CH3CH2OH |
Ethanol |
1.992 |
5.112 |
-3.121 |
B2H6 |
Diborane |
1.997 |
5.115 |
-3.118 |
B2H6 |
Diborane |
1.997 |
5.115 |
-3.118 |
B2H6 |
Diborane |
1.997 |
5.115 |
-3.118 |
C3H2N2 |
Malononitrile |
2.681 |
5.790 |
-3.108 |
HBr |
hydrogen bromide |
0.529 |
3.616 |
-3.087 |
CH3Cl |
Methyl chloride |
1.337 |
4.416 |
-3.079 |
CH3Cl |
Methyl chloride |
1.337 |
4.416 |
-3.079 |
CH3Cl |
Methyl chloride |
1.337 |
4.416 |
-3.079 |
CH3COOH |
Acetic acid |
2.094 |
5.149 |
-3.055 |
CF3Cl |
Methane, chlorotrifluoro- |
1.602 |
4.650 |
-3.048 |
CF3Cl |
Methane, chlorotrifluoro- |
1.602 |
4.650 |
-3.048 |
CH2FCl |
fluorochloromethane |
1.466 |
4.509 |
-3.043 |
C2N2 |
Cyanogen |
1.996 |
5.015 |
-3.019 |
C2N2 |
Cyanogen |
1.996 |
5.015 |
-3.019 |
CH2CCH2 |
allene |
2.693 |
5.690 |
-2.997 |
CH2CCH2 |
allene |
2.693 |
5.690 |
-2.997 |
PF3 |
Phosphorus trifluoride |
1.462 |
4.414 |
-2.953 |
CH3OCHO |
methyl formate |
2.108 |
5.050 |
-2.943 |
PH3 |
Phosphine |
1.315 |
4.237 |
-2.922 |
PH3 |
Phosphine |
1.315 |
4.237 |
-2.922 |
PH3 |
Phosphine |
1.315 |
4.237 |
-2.922 |
BrCN |
Cyanogen bromide |
2.917 |
5.824 |
-2.907 |
CHF2Cl |
difluorochloromethane |
1.558 |
4.440 |
-2.881 |
SeF6 |
Selenium hexafluoride |
2.455 |
5.320 |
-2.865 |
C3F6 |
hexafluoropropene |
2.994 |
5.838 |
-2.844 |
CH3Br |
methyl bromide |
2.782 |
5.610 |
-2.828 |
H2S |
Hydrogen sulfide |
0.846 |
3.631 |
-2.784 |
H2S |
Hydrogen sulfide |
0.846 |
3.631 |
-2.784 |
H2S |
Hydrogen sulfide |
0.846 |
3.631 |
-2.784 |
CH2CO |
Ketene |
1.701 |
4.400 |
-2.699 |
CH2CO |
Ketene |
1.701 |
4.400 |
-2.698 |
P |
Phosphorus atom |
0.972 |
3.630 |
-2.658 |
C2H4O |
Ethylene oxide |
1.773 |
4.431 |
-2.657 |
C2H4O |
Ethylene oxide |
1.774 |
4.431 |
-2.657 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
1.902 |
4.549 |
-2.648 |
GeF4 |
Germanium tetrafluoride |
1.405 |
4.050 |
-2.645 |
GeF4 |
Germanium tetrafluoride |
1.405 |
4.050 |
-2.645 |
C2F6 |
hexafluoroethane |
2.024 |
4.668 |
-2.643 |
CF3CHF2 |
pentafluoroethane |
1.986 |
4.623 |
-2.637 |
C2H6 |
Ethane |
1.601 |
4.226 |
-2.625 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
1.788 |
4.400 |
-2.612 |
C2H6 |
Ethane |
1.615 |
4.226 |
-2.611 |
C2H6 |
Ethane |
1.616 |
4.226 |
-2.610 |
C2H6 |
Ethane |
1.616 |
4.226 |
-2.610 |
C2H4 |
Ethylene |
1.591 |
4.188 |
-2.596 |
C2H4 |
Ethylene |
1.591 |
4.188 |
-2.596 |
C2H4 |
Ethylene |
1.592 |
4.188 |
-2.596 |
CH3CN |
Acetonitrile |
1.725 |
4.280 |
-2.555 |
CH3CN |
Acetonitrile |
1.725 |
4.280 |
-2.554 |
CH3NO2 |
Methane, nitro- |
2.253 |
4.800 |
-2.547 |
CH3NO2 |
Methane, nitro- |
2.253 |
4.800 |
-2.546 |
Br2 |
Bromine diatomic |
3.904 |
6.431 |
-2.527 |
CHONH2 |
formamide |
1.554 |
4.080 |
-2.526 |
CH3CHO |
Acetaldehyde |
1.758 |
4.278 |
-2.520 |
CH3CHO |
Acetaldehyde |
1.758 |
4.278 |
-2.520 |
CHONH2 |
formamide |
1.567 |
4.080 |
-2.513 |
CHONH2 |
formamide |
1.567 |
4.080 |
-2.513 |
C2H5F |
fluoroethane |
1.705 |
4.164 |
-2.459 |
C2H2 |
Acetylene |
1.065 |
3.487 |
-2.422 |
C2H2 |
Acetylene |
1.066 |
3.487 |
-2.421 |
CH3NH2 |
methyl amine |
1.413 |
3.754 |
-2.341 |
CH3NH2 |
methyl amine |
1.413 |
3.754 |
-2.341 |
CH3NH2 |
methyl amine |
1.413 |
3.754 |
-2.341 |
N2H4 |
Hydrazine |
1.230 |
3.460 |
-2.230 |
N2H4 |
Hydrazine |
1.230 |
3.460 |
-2.230 |
F2SO |
Thionyl Fluoride |
1.755 |
3.927 |
-2.171 |
SiF4 |
Silicon tetrafluoride |
1.217 |
3.319 |
-2.102 |
HCl |
Hydrogen chloride |
0.419 |
2.515 |
-2.096 |
HCl |
Hydrogen chloride |
0.419 |
2.515 |
-2.096 |
HCl |
Hydrogen chloride |
0.419 |
2.515 |
-2.096 |
HCOOH |
Formic acid |
1.275 |
3.319 |
-2.044 |
HCOOH |
Formic acid |
1.275 |
3.319 |
-2.044 |
HCOOH |
Formic acid |
1.275 |
3.319 |
-2.044 |
SO2 |
Sulfur dioxide |
1.854 |
3.882 |
-2.028 |
SO2 |
Sulfur dioxide |
1.854 |
3.882 |
-2.028 |
CH3OH |
Methyl alcohol |
1.183 |
3.210 |
-2.026 |
CH3OH |
Methyl alcohol |
1.184 |
3.210 |
-2.026 |
CH3OH |
Methyl alcohol |
1.184 |
3.210 |
-2.026 |
HCOOH |
Formic acid |
1.310 |
3.319 |
-2.009 |
PF5 |
Phosphorus pentafluoride |
1.666 |
3.650 |
-1.983 |
PF5 |
Phosphorus pentafluoride |
1.667 |
3.650 |
-1.983 |
SF6 |
Sulfur Hexafluoride |
2.538 |
4.490 |
-1.952 |
SF6 |
Sulfur Hexafluoride |
2.538 |
4.490 |
-1.952 |
H2CO |
Formaldehyde |
0.941 |
2.770 |
-1.829 |
H2CO |
Formaldehyde |
0.941 |
2.770 |
-1.829 |
H2CO |
Formaldehyde |
0.941 |
2.770 |
-1.828 |
CF4 |
Carbon tetrafluoride |
1.003 |
2.824 |
-1.821 |
O3 |
Ozone |
1.261 |
3.079 |
-1.818 |
O3 |
Ozone |
1.261 |
3.079 |
-1.818 |
NO2 |
Nitrogen dioxide |
1.092 |
2.910 |
-1.818 |
NO2 |
Nitrogen dioxide |
1.092 |
2.910 |
-1.818 |
NO2 |
Nitrogen dioxide |
1.092 |
2.910 |
-1.818 |
NF3 |
Nitrogen trifluoride |
0.996 |
2.810 |
-1.814 |
NF3 |
Nitrogen trifluoride |
0.997 |
2.810 |
-1.813 |
CHF3 |
Methane, trifluoro- |
1.006 |
2.801 |
-1.794 |
CHF3 |
Methane, trifluoro- |
1.006 |
2.801 |
-1.794 |
N2O |
Nitrous oxide |
1.207 |
2.998 |
-1.791 |
N2O |
Nitrous oxide |
1.207 |
2.998 |
-1.791 |
N2O |
Nitrous oxide |
1.207 |
2.998 |
-1.791 |
CH2F2 |
Methane, difluoro- |
0.978 |
2.761 |
-1.782 |
CH2F2 |
Methane, difluoro- |
0.979 |
2.761 |
-1.782 |
HBr |
hydrogen bromide |
1.872 |
3.616 |
-1.744 |
HCN |
Hydrogen cyanide |
0.865 |
2.593 |
-1.728 |
HCN |
Hydrogen cyanide |
0.865 |
2.593 |
-1.728 |
HCN |
Hydrogen cyanide |
0.865 |
2.593 |
-1.728 |
BF3 |
Borane, trifluoro- |
0.757 |
2.420 |
-1.663 |
CH3F |
Methyl fluoride |
0.916 |
2.540 |
-1.624 |
CH3F |
Methyl fluoride |
0.916 |
2.540 |
-1.624 |
CH3F |
Methyl fluoride |
0.916 |
2.540 |
-1.624 |
CH4 |
Methane |
0.825 |
2.448 |
-1.623 |
CH4 |
Methane |
0.825 |
2.448 |
-1.623 |
CH4 |
Methane |
0.825 |
2.448 |
-1.623 |
SO3 |
Sulfur trioxide |
2.683 |
4.297 |
-1.614 |
SO3 |
Sulfur trioxide |
2.684 |
4.297 |
-1.614 |
FCN |
Cyanogen fluoride |
0.979 |
2.550 |
-1.571 |
CO2 |
Carbon dioxide |
0.976 |
2.507 |
-1.532 |
CO2 |
Carbon dioxide |
0.976 |
2.507 |
-1.532 |
CO2 |
Carbon dioxide |
0.976 |
2.507 |
-1.532 |
NH3 |
Ammonia |
0.620 |
2.103 |
-1.483 |
NH3 |
Ammonia |
0.620 |
2.103 |
-1.483 |
NH3 |
Ammonia |
0.620 |
2.103 |
-1.483 |
CO |
Carbon monoxide |
0.512 |
1.953 |
-1.441 |
CO |
Carbon monoxide |
0.667 |
1.953 |
-1.286 |
CO |
Carbon monoxide |
0.667 |
1.953 |
-1.286 |
NO |
Nitric oxide |
0.513 |
1.698 |
-1.185 |
NO |
Nitric oxide |
0.513 |
1.698 |
-1.185 |
NO |
Nitric oxide |
0.578 |
1.698 |
-1.121 |
O2 |
Oxygen diatomic |
0.445 |
1.562 |
-1.117 |
H2O |
Water |
0.401 |
1.501 |
-1.101 |
H2O |
Water |
0.401 |
1.501 |
-1.100 |
N2 |
Nitrogen diatomic |
0.613 |
1.710 |
-1.097 |
N2 |
Nitrogen diatomic |
0.613 |
1.710 |
-1.097 |
N2 |
Nitrogen diatomic |
0.613 |
1.710 |
-1.097 |
N2 |
Nitrogen diatomic |
0.613 |
1.710 |
-1.097 |
N2 |
Nitrogen diatomic |
0.674 |
1.710 |
-1.036 |
O2 |
Oxygen diatomic |
0.531 |
1.562 |
-1.031 |
O2 |
Oxygen diatomic |
0.531 |
1.562 |
-1.031 |
O2 |
Oxygen diatomic |
0.531 |
1.562 |
-1.031 |
F2 |
Fluorine diatomic |
0.274 |
1.160 |
-0.887 |
F2 |
Fluorine diatomic |
0.274 |
1.160 |
-0.887 |
HF |
Hydrogen fluoride |
0.172 |
0.800 |
-0.629 |
HF |
Hydrogen fluoride |
0.172 |
0.800 |
-0.629 |
MgO |
magnesium oxide |
2.679 |
1.750 |
0.929 |
CaO |
Calcium monoxide |
11.620 |
2.841 |
8.780 |
CaO |
Calcium monoxide |
13.830 |
2.841 |
10.989 |