species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.362 |
|
|
C60 |
Buckminsterfullerene |
71.299 |
79.000 |
-7.701 |
NaLi |
lithium sodium |
33.248 |
39.999 |
-6.752 |
NaLi |
lithium sodium |
33.248 |
39.999 |
-6.752 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.286 |
12.499 |
-4.214 |
ClF3 |
Chlorine trifluoride |
3.334 |
7.483 |
-4.149 |
SiH3Cl |
chlorosilane |
5.093 |
9.113 |
-4.020 |
SiH3Cl |
chlorosilane |
5.094 |
9.113 |
-4.019 |
C16H10 |
Pyrene |
25.864 |
29.720 |
-3.856 |
ClF3 |
Chlorine trifluoride |
3.861 |
7.483 |
-3.622 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.640 |
10.000 |
-3.360 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.712 |
10.000 |
-3.288 |
C6H5Br |
bromobenzene |
11.644 |
14.700 |
-3.055 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.365 |
11.301 |
-2.936 |
TiCl4 |
Titanium tetrachloride |
12.138 |
15.001 |
-2.862 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.854 |
15.610 |
-2.756 |
C5H12O |
1-Pentanol |
8.931 |
11.581 |
-2.650 |
CH2CHCHCH2 |
1,3-Butadiene |
6.386 |
8.881 |
-2.495 |
C10H22 |
Decane |
16.698 |
19.100 |
-2.402 |
C24H12 |
Coronene |
40.107 |
42.499 |
-2.392 |
C9H20 |
Nonane |
15.015 |
17.370 |
-2.355 |
C10H8 |
naphthalene |
15.143 |
17.400 |
-2.257 |
C10H8 |
naphthalene |
15.143 |
17.400 |
-2.257 |
C6H15N |
triethylamine |
11.146 |
13.380 |
-2.233 |
PCl3 |
Phosphorus trichloride |
8.566 |
10.634 |
-2.068 |
C6H5OCH3 |
Anisole |
11.040 |
13.100 |
-2.060 |
As4 |
Arsenic tetramer |
15.239 |
17.293 |
-2.055 |
CH2CHCHCH2 |
1,3-Butadiene |
6.851 |
8.881 |
-2.030 |
C5H12 |
Propane, 2,2-dimethyl- |
8.251 |
10.240 |
-1.989 |
C6H5CHO |
benzaldehyde |
10.825 |
12.800 |
-1.975 |
C6H5CHO |
benzaldehyde |
10.826 |
12.800 |
-1.974 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.923 |
17.886 |
-1.963 |
C5H11Cl |
Pentane, 1-chloro- |
10.039 |
12.000 |
-1.961 |
BCl3 |
Borane, trichloro- |
6.749 |
8.700 |
-1.951 |
BCl3 |
Borane, trichloro- |
6.749 |
8.700 |
-1.951 |
CS2 |
Carbon disulfide |
6.801 |
8.749 |
-1.947 |
CS2 |
Carbon disulfide |
6.801 |
8.749 |
-1.947 |
PBr3 |
Phosphorus tribromide |
12.437 |
14.380 |
-1.942 |
AsCl3 |
Arsenous trichloride |
9.429 |
11.370 |
-1.942 |
C6H5CHCH2 |
Styrene |
12.475 |
14.409 |
-1.935 |
C8H18 |
Octane |
13.340 |
15.239 |
-1.899 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.371 |
10.260 |
-1.890 |
CSe2 |
Carbon diselenide |
9.386 |
11.269 |
-1.883 |
C6H12 |
Cyclohexane |
9.171 |
11.000 |
-1.828 |
HCCCl |
Chloroacetylene |
4.249 |
6.070 |
-1.821 |
CCl3CHO |
trichloroacetaldehyde |
8.691 |
10.500 |
-1.810 |
GeCl4 |
Germanium Tetrachloride |
10.696 |
12.490 |
-1.795 |
BeH2 |
beryllium dihydride |
2.557 |
4.340 |
-1.783 |
BeH2 |
beryllium dihydride |
2.557 |
4.340 |
-1.783 |
C6H12 |
hex-1-ene |
9.875 |
11.650 |
-1.775 |
Cl2CS |
Thiophosgene |
7.807 |
9.573 |
-1.766 |
C2H6O2S |
Dimethyl sulfone |
6.643 |
8.401 |
-1.758 |
C2H6O2S |
Dimethyl sulfone |
6.643 |
8.401 |
-1.758 |
SiCl4 |
Silane, tetrachloro- |
9.538 |
11.269 |
-1.731 |
C6H12 |
Cyclohexane |
9.272 |
11.000 |
-1.728 |
C6H5OH |
phenol |
9.189 |
10.909 |
-1.720 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.399 |
10.120 |
-1.720 |
C7H16 |
heptane |
11.670 |
13.371 |
-1.700 |
C6H5NH2 |
aniline |
9.901 |
11.581 |
-1.680 |
C5H5N |
Pyridine |
7.820 |
9.493 |
-1.673 |
CHBr3 |
bromoform |
10.197 |
11.840 |
-1.643 |
C6H10 |
1-Hexyne |
9.259 |
10.900 |
-1.641 |
C3H7OC3H7 |
di-n-propyl ether |
10.594 |
12.219 |
-1.626 |
CH2Cl2 |
Methylene chloride |
5.035 |
6.659 |
-1.624 |
CH2Cl2 |
Methylene chloride |
5.036 |
6.659 |
-1.623 |
C5H12O |
Propane, 1-ethoxy- |
9.061 |
10.680 |
-1.619 |
C6H14 |
Hexane |
10.011 |
11.630 |
-1.618 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.278 |
9.879 |
-1.601 |
C4H5N |
Pyrrole |
6.355 |
7.940 |
-1.584 |
C4H5N |
Pyrrole |
6.355 |
7.940 |
-1.584 |
C5H10 |
2-Pentene, (E)- |
8.255 |
9.839 |
-1.584 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.185 |
7.769 |
-1.584 |
C2H8N2 |
Ethylenediamine |
5.618 |
7.200 |
-1.583 |
C2H3Cl |
Ethene, chloro- |
4.843 |
6.410 |
-1.567 |
C5H11N |
Piperidine |
8.755 |
10.320 |
-1.565 |
C6H5CH3 |
toluene |
10.298 |
11.861 |
-1.563 |
CH3SCH3 |
Dimethyl sulfide |
5.989 |
7.550 |
-1.561 |
CH3SCH3 |
Dimethyl sulfide |
5.990 |
7.550 |
-1.560 |
C6H4O2 |
parabenzoquinone |
9.675 |
11.229 |
-1.554 |
C5H10O |
3-Pentanone |
8.384 |
9.930 |
-1.546 |
C5H10O |
3-Pentanone |
8.384 |
9.930 |
-1.546 |
CH2CHCH2CH2CH3 |
1-pentene |
8.107 |
9.650 |
-1.543 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.869 |
8.401 |
-1.532 |
CH3CH2Cl |
Ethyl chloride |
5.061 |
6.590 |
-1.529 |
CH3CH2CH2CN |
Butanenitrile |
6.875 |
8.400 |
-1.525 |
NH2CH2CH2CH3 |
1-Propanamine |
6.178 |
7.700 |
-1.522 |
C3H7OC3H7 |
di-n-propyl ether |
10.698 |
12.219 |
-1.521 |
N2O4 |
Dinitrogen tetroxide |
4.976 |
6.495 |
-1.519 |
N2O4 |
Dinitrogen tetroxide |
4.978 |
6.495 |
-1.517 |
C5H10 |
Cyclopentane |
7.655 |
9.170 |
-1.515 |
C5H10 |
Cyclopentane |
7.655 |
9.170 |
-1.515 |
C6H6 |
Benzene |
8.445 |
9.959 |
-1.515 |
C6H6 |
Benzene |
8.445 |
9.959 |
-1.515 |
C5H12 |
Pentane |
8.365 |
9.879 |
-1.514 |
C5H11N |
Piperidine |
8.808 |
10.320 |
-1.512 |
CCl4 |
Carbon tetrachloride |
8.492 |
10.002 |
-1.510 |
CCl4 |
Carbon tetrachloride |
8.493 |
10.002 |
-1.510 |
Si2H6 |
disilane |
7.902 |
9.410 |
-1.508 |
Si2H6 |
disilane |
7.902 |
9.410 |
-1.508 |
C2H4S |
Thiirane |
5.404 |
6.910 |
-1.506 |
C2H4S |
Thiirane |
5.404 |
6.910 |
-1.506 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.527 |
8.030 |
-1.503 |
CHCCH2CH3 |
1-Butyne |
5.916 |
7.410 |
-1.494 |
C5H8O |
Cyclopentanone |
7.773 |
9.250 |
-1.477 |
C4H10O |
Methyl propyl ether |
7.387 |
8.860 |
-1.473 |
C6H5Cl |
chlorobenzene |
10.391 |
11.861 |
-1.469 |
C3H8O2 |
Methane, dimethoxy- |
6.231 |
7.700 |
-1.469 |
C3H4N2 |
1H-Pyrazole |
5.769 |
7.230 |
-1.461 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.703 |
8.161 |
-1.457 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.512 |
7.969 |
-1.457 |
CH3CH2SH |
ethanethiol |
5.926 |
7.380 |
-1.453 |
CH3CH2SH |
ethanethiol |
5.926 |
7.380 |
-1.453 |
C4H4O |
Furan |
5.779 |
7.230 |
-1.451 |
C4H4O |
Furan |
5.779 |
7.230 |
-1.451 |
CH2CHCH2CH2CH3 |
1-pentene |
8.205 |
9.650 |
-1.444 |
CH3CH2SH |
ethanethiol |
5.952 |
7.380 |
-1.428 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.578 |
8.000 |
-1.423 |
CH3COCH2CH3 |
2-Butanone |
6.796 |
8.190 |
-1.394 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.759 |
8.150 |
-1.392 |
CHCl3 |
Chloroform |
6.752 |
8.129 |
-1.378 |
CHCl3 |
Chloroform |
6.752 |
8.129 |
-1.377 |
CHFCl2 |
fluorodichloromethane |
5.235 |
6.611 |
-1.376 |
CCl2O |
Phosgene |
5.431 |
6.790 |
-1.358 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.142 |
6.499 |
-1.358 |
P4 |
Phosphorus tetramer |
12.249 |
13.589 |
-1.339 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.544 |
7.880 |
-1.337 |
CH3CH2CH2CH3 |
Butane |
6.688 |
8.020 |
-1.332 |
C3H4N2 |
1H-Imidazole |
5.760 |
7.090 |
-1.330 |
C3H4N2 |
1H-Imidazole |
5.760 |
7.090 |
-1.330 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.171 |
6.499 |
-1.329 |
C4H10O |
2-Butanol, (.+/-.)- |
7.244 |
8.570 |
-1.326 |
CHOCH2CH2CH3 |
Butanal |
6.855 |
8.180 |
-1.325 |
CFCl3 |
Trichloromonofluoromethane |
6.933 |
8.249 |
-1.316 |
CHClCCl2 |
Trichloroethylene |
8.439 |
9.751 |
-1.311 |
CH3CH(CH3)CH3 |
Isobutane |
6.700 |
8.009 |
-1.310 |
CH3CH(CH3)CH3 |
Isobutane |
6.700 |
8.009 |
-1.310 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.424 |
13.729 |
-1.306 |
CHOCHCHCH3 |
2-Butenal |
7.199 |
8.500 |
-1.301 |
CH2Br2 |
dibromomethane |
7.382 |
8.680 |
-1.298 |
CH2Br2 |
dibromomethane |
7.382 |
8.680 |
-1.298 |
C4H10O |
Ethoxy ethane |
7.436 |
8.730 |
-1.293 |
C4H10O |
Ethoxy ethane |
7.436 |
8.730 |
-1.293 |
C6H5NO2 |
Nitrobenzene |
10.967 |
12.259 |
-1.293 |
CH2CHCHO |
Acrolein |
5.088 |
6.379 |
-1.292 |
CH3CCH |
propyne |
4.258 |
5.550 |
-1.292 |
CH3CCH |
propyne |
4.258 |
5.550 |
-1.292 |
CH2CHCH2CH3 |
1-Butene |
6.542 |
7.830 |
-1.288 |
CH2CHCH2CH3 |
1-Butene |
6.542 |
7.830 |
-1.288 |
C4H6O2 |
2,3-Butanedione |
6.915 |
8.201 |
-1.286 |
CH3CH2CH2CH3 |
Butane |
6.735 |
8.020 |
-1.285 |
C3H7NO |
dimethylformamide |
6.526 |
7.809 |
-1.284 |
C3H7NO |
dimethylformamide |
6.526 |
7.809 |
-1.284 |
CH3CH2CH2CH3 |
Butane |
6.736 |
8.020 |
-1.283 |
CH3CH2NH2 |
Ethylamine |
4.591 |
5.870 |
-1.279 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.552 |
7.830 |
-1.278 |
CH2ClCH2OH |
2-Chloroethanol |
5.605 |
6.880 |
-1.275 |
C4H10O |
1-Butanol |
7.294 |
8.570 |
-1.275 |
CH3CH2COOH |
Propanoic Acid |
5.701 |
6.960 |
-1.259 |
C12H10 |
biphenyl |
18.386 |
19.640 |
-1.255 |
CH3CCCH3 |
2-Butyne |
6.241 |
7.480 |
-1.239 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.765 |
8.000 |
-1.235 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.816 |
8.049 |
-1.233 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.790 |
8.000 |
-1.211 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.385 |
9.591 |
-1.206 |
Cl2 |
Chlorine diatomic |
3.405 |
4.610 |
-1.205 |
Cl2 |
Chlorine diatomic |
3.405 |
4.610 |
-1.205 |
C4H4S |
Thiophene |
7.810 |
9.010 |
-1.200 |
C4H8O2 |
Ethyl acetate |
7.435 |
8.620 |
-1.185 |
P |
Phosphorus atom |
2.449 |
3.630 |
-1.181 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.700 |
7.880 |
-1.180 |
C3H7ONO |
Propyl nitrite |
7.321 |
8.500 |
-1.179 |
C3H8O3 |
1,2,3-Propanetriol |
6.682 |
7.860 |
-1.178 |
C4H8O2 |
1,4-Dioxane |
7.268 |
8.430 |
-1.162 |
CH3CH2CH2Br |
n-propyl bromide |
7.911 |
9.070 |
-1.159 |
CH2CHCHO |
Acrolein |
5.233 |
6.379 |
-1.146 |
CH2CHCHO |
Acrolein |
5.233 |
6.379 |
-1.146 |
PF3 |
Phosphorus trifluoride |
3.274 |
4.414 |
-1.141 |
C2H5SC2H5 |
Diethyl sulfide |
9.411 |
10.549 |
-1.138 |
CH2CO |
Ketene |
3.278 |
4.400 |
-1.122 |
CH2CO |
Ketene |
3.278 |
4.400 |
-1.121 |
CH3CH2CHO |
Propanal |
5.238 |
6.350 |
-1.112 |
BrCN |
Cyanogen bromide |
4.713 |
5.824 |
-1.111 |
BrCN |
Cyanogen bromide |
4.713 |
5.824 |
-1.111 |
CH3CH2CHO |
Propanal |
5.239 |
6.350 |
-1.110 |
CH2CHCH3 |
Propene |
4.884 |
5.990 |
-1.106 |
C4H2 |
Diacetylene |
5.705 |
6.811 |
-1.106 |
C4H2 |
Diacetylene |
5.705 |
6.811 |
-1.106 |
CH2CHCH3 |
Propene |
4.884 |
5.990 |
-1.105 |
C2H6O2 |
1,2-Ethanediol |
4.614 |
5.710 |
-1.096 |
C3H7ONO |
Propyl nitrite |
7.405 |
8.500 |
-1.095 |
C3H6 |
Cyclopropane |
4.547 |
5.640 |
-1.093 |
C3H6 |
Cyclopropane |
4.547 |
5.640 |
-1.093 |
C6H5CN |
phenyl cyanide |
10.911 |
11.981 |
-1.069 |
BBr3 |
Boron tribromide |
10.284 |
11.351 |
-1.067 |
C2H2 |
Acetylene |
2.422 |
3.487 |
-1.064 |
C2H2 |
Acetylene |
2.423 |
3.487 |
-1.064 |
HCOOC2H5 |
Ethyl formate |
5.833 |
6.880 |
-1.047 |
C2H5Br |
Ethyl bromide |
6.238 |
7.280 |
-1.042 |
H2S |
Hydrogen sulfide |
2.591 |
3.631 |
-1.040 |
H2S |
Hydrogen sulfide |
2.591 |
3.631 |
-1.040 |
H2S |
Hydrogen sulfide |
2.591 |
3.631 |
-1.040 |
CH3COOCH3 |
methyl acetate |
5.771 |
6.811 |
-1.040 |
CH3COCH3 |
Acetone |
5.230 |
6.270 |
-1.039 |
CH3COCH3 |
Acetone |
5.230 |
6.270 |
-1.039 |
C4H5N |
(E)-2-Butenenitrile |
7.165 |
8.201 |
-1.036 |
CH3Br |
methyl bromide |
4.581 |
5.610 |
-1.029 |
CH3Br |
methyl bromide |
4.581 |
5.610 |
-1.029 |
CH3OCH3 |
Dimethyl ether |
4.132 |
5.160 |
-1.028 |
CH3OCH3 |
Dimethyl ether |
4.132 |
5.160 |
-1.027 |
C2H4 |
Ethylene |
3.163 |
4.188 |
-1.025 |
C2H4 |
Ethylene |
3.163 |
4.188 |
-1.025 |
C2H4 |
Ethylene |
3.163 |
4.188 |
-1.024 |
N2H4 |
Hydrazine |
2.437 |
3.460 |
-1.023 |
N2H4 |
Hydrazine |
2.437 |
3.460 |
-1.023 |
CF2Cl2 |
difluorodichloromethane |
5.349 |
6.370 |
-1.021 |
CF2Cl2 |
difluorodichloromethane |
5.350 |
6.370 |
-1.020 |
OCS |
Carbonyl sulfide |
4.072 |
5.090 |
-1.018 |
OCS |
Carbonyl sulfide |
4.072 |
5.090 |
-1.018 |
SiH4 |
Silane |
3.760 |
4.777 |
-1.017 |
C2H5CN |
ethyl cyanide |
5.223 |
6.240 |
-1.017 |
CH3Cl |
Methyl chloride |
3.400 |
4.416 |
-1.016 |
CH3Cl |
Methyl chloride |
3.400 |
4.416 |
-1.016 |
CH3Cl |
Methyl chloride |
3.401 |
4.416 |
-1.015 |
CH3CH2OH |
Ethanol |
4.098 |
5.112 |
-1.015 |
SiH4 |
Silane |
3.763 |
4.777 |
-1.014 |
SiH4 |
Silane |
3.763 |
4.777 |
-1.014 |
CH3CH2OH |
Ethanol |
4.099 |
5.112 |
-1.013 |
CH3COOH |
Acetic acid |
4.144 |
5.149 |
-1.005 |
C3H7OH |
1-Propanol |
5.668 |
6.670 |
-1.002 |
CH3CONH2 |
Acetamide |
4.670 |
5.670 |
-1.000 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.671 |
6.670 |
-0.999 |
C3H7OH |
1-Propanol |
5.676 |
6.670 |
-0.994 |
H2Se |
Hydrogen selenide |
3.787 |
4.770 |
-0.983 |
H2Se |
Hydrogen selenide |
3.787 |
4.770 |
-0.983 |
SeF6 |
Selenium hexafluoride |
4.341 |
5.320 |
-0.979 |
O3 |
Ozone |
2.128 |
3.079 |
-0.951 |
O3 |
Ozone |
2.128 |
3.079 |
-0.951 |
AsH3 |
Arsine |
4.538 |
5.468 |
-0.930 |
C3H6O3 |
1,3,5-Trioxane |
6.094 |
7.020 |
-0.925 |
C3H6O3 |
1,3,5-Trioxane |
6.094 |
7.020 |
-0.925 |
CH2FCl |
fluorochloromethane |
3.587 |
4.509 |
-0.923 |
CHONH2 |
formamide |
3.161 |
4.080 |
-0.919 |
CHONH2 |
formamide |
3.161 |
4.080 |
-0.918 |
CHONH2 |
formamide |
3.161 |
4.080 |
-0.918 |
C2N2 |
Cyanogen |
4.106 |
5.015 |
-0.908 |
C2N2 |
Cyanogen |
4.106 |
5.015 |
-0.908 |
CH3SH |
Methanethiol |
4.279 |
5.186 |
-0.907 |
CH3SH |
Methanethiol |
4.280 |
5.186 |
-0.907 |
CH3SH |
Methanethiol |
4.281 |
5.186 |
-0.906 |
C2H4O |
Ethylene oxide |
3.535 |
4.431 |
-0.896 |
C2H4O |
Ethylene oxide |
3.535 |
4.431 |
-0.895 |
CH3NO2 |
Methane, nitro- |
3.913 |
4.800 |
-0.887 |
CH3NO2 |
Methane, nitro- |
3.913 |
4.800 |
-0.886 |
CH2CCH2 |
allene |
4.808 |
5.690 |
-0.882 |
CH2CCH2 |
allene |
4.809 |
5.690 |
-0.881 |
CH3OCHO |
methyl formate |
4.176 |
5.050 |
-0.874 |
CF3Cl |
Methane, chlorotrifluoro- |
3.796 |
4.650 |
-0.854 |
CF3Cl |
Methane, chlorotrifluoro- |
3.796 |
4.650 |
-0.854 |
SO2 |
Sulfur dioxide |
3.047 |
3.882 |
-0.835 |
SO2 |
Sulfur dioxide |
3.047 |
3.882 |
-0.835 |
CH3NHCH3 |
Dimethylamine |
4.630 |
5.447 |
-0.817 |
C3H5Cl |
1-Propene, 3-chloro- |
6.584 |
7.400 |
-0.816 |
SO3 |
Sulfur trioxide |
3.483 |
4.297 |
-0.814 |
SO3 |
Sulfur trioxide |
3.484 |
4.297 |
-0.814 |
N(CH3)3 |
Trimethylamine |
6.270 |
7.076 |
-0.805 |
HCl |
Hydrogen chloride |
1.712 |
2.515 |
-0.802 |
HCl |
Hydrogen chloride |
1.712 |
2.515 |
-0.802 |
HCl |
Hydrogen chloride |
1.713 |
2.515 |
-0.802 |
C3H8 |
Propane |
5.124 |
5.921 |
-0.797 |
C3H8 |
Propane |
5.125 |
5.921 |
-0.797 |
C3H8 |
Propane |
5.125 |
5.921 |
-0.797 |
PH3 |
Phosphine |
3.444 |
4.237 |
-0.792 |
PH3 |
Phosphine |
3.444 |
4.237 |
-0.792 |
PH3 |
Phosphine |
3.446 |
4.237 |
-0.791 |
B2H6 |
Diborane |
4.327 |
5.115 |
-0.788 |
B2H6 |
Diborane |
4.329 |
5.115 |
-0.787 |
B2H6 |
Diborane |
4.329 |
5.115 |
-0.787 |
C3F8 |
perfluoropropane |
5.746 |
6.525 |
-0.779 |
CH3NH2 |
methyl amine |
2.980 |
3.754 |
-0.774 |
CH3NH2 |
methyl amine |
2.980 |
3.754 |
-0.774 |
CH3NH2 |
methyl amine |
2.980 |
3.754 |
-0.774 |
CF3Br |
Bromotrifluoromethane |
4.886 |
5.650 |
-0.764 |
CF3Br |
Bromotrifluoromethane |
4.886 |
5.650 |
-0.764 |
C2H6 |
Ethane |
3.488 |
4.226 |
-0.738 |
NO2 |
Nitrogen dioxide |
2.180 |
2.910 |
-0.730 |
NO2 |
Nitrogen dioxide |
2.180 |
2.910 |
-0.730 |
NO2 |
Nitrogen dioxide |
2.180 |
2.910 |
-0.730 |
NH3 |
Ammonia |
1.386 |
2.103 |
-0.717 |
NH3 |
Ammonia |
1.386 |
2.103 |
-0.717 |
NH3 |
Ammonia |
1.386 |
2.103 |
-0.717 |
CHF2Cl |
difluorochloromethane |
3.724 |
4.440 |
-0.716 |
CH3OH |
Methyl alcohol |
2.496 |
3.210 |
-0.714 |
CH3OH |
Methyl alcohol |
2.496 |
3.210 |
-0.714 |
CH3OH |
Methyl alcohol |
2.496 |
3.210 |
-0.713 |
HCOOH |
Formic acid |
2.608 |
3.319 |
-0.712 |
HCOOH |
Formic acid |
2.608 |
3.319 |
-0.712 |
HCOOH |
Formic acid |
2.608 |
3.319 |
-0.712 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.853 |
4.549 |
-0.696 |
C2H6 |
Ethane |
3.535 |
4.226 |
-0.691 |
C2H6 |
Ethane |
3.536 |
4.226 |
-0.690 |
C2H6 |
Ethane |
3.536 |
4.226 |
-0.690 |
H2CO |
Formaldehyde |
2.093 |
2.770 |
-0.676 |
H2CO |
Formaldehyde |
2.094 |
2.770 |
-0.676 |
H2CO |
Formaldehyde |
2.094 |
2.770 |
-0.676 |
CF3CHF2 |
pentafluoroethane |
3.949 |
4.623 |
-0.674 |
F2SO |
Thionyl Fluoride |
3.254 |
3.927 |
-0.673 |
Br2 |
Bromine diatomic |
5.760 |
6.431 |
-0.671 |
Br2 |
Bromine diatomic |
5.760 |
6.431 |
-0.671 |
N2O |
Nitrous oxide |
2.331 |
2.998 |
-0.667 |
N2O |
Nitrous oxide |
2.331 |
2.998 |
-0.666 |
N2O |
Nitrous oxide |
2.331 |
2.998 |
-0.666 |
HCOOH |
Formic acid |
2.654 |
3.319 |
-0.665 |
HBr |
hydrogen bromide |
2.953 |
3.616 |
-0.663 |
HBr |
hydrogen bromide |
2.953 |
3.616 |
-0.663 |
CH3CN |
Acetonitrile |
3.618 |
4.280 |
-0.662 |
CH3CN |
Acetonitrile |
3.618 |
4.280 |
-0.661 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.739 |
4.400 |
-0.661 |
HCN |
Hydrogen cyanide |
1.933 |
2.593 |
-0.660 |
HCN |
Hydrogen cyanide |
1.933 |
2.593 |
-0.660 |
HCN |
Hydrogen cyanide |
1.933 |
2.593 |
-0.660 |
SF6 |
Sulfur Hexafluoride |
3.838 |
4.490 |
-0.652 |
SF6 |
Sulfur Hexafluoride |
3.838 |
4.490 |
-0.652 |
C2F6 |
hexafluoroethane |
4.036 |
4.668 |
-0.632 |
NF3 |
Nitrogen trifluoride |
2.211 |
2.810 |
-0.598 |
NF3 |
Nitrogen trifluoride |
2.211 |
2.810 |
-0.598 |
C5H8 |
Spiropentane |
7.453 |
8.049 |
-0.597 |
CH2F2 |
Methane, difluoro- |
2.172 |
2.761 |
-0.589 |
CH2F2 |
Methane, difluoro- |
2.172 |
2.761 |
-0.589 |
CH3CHO |
Acetaldehyde |
3.699 |
4.278 |
-0.579 |
CH3CHO |
Acetaldehyde |
3.700 |
4.278 |
-0.578 |
H2O |
Water |
0.926 |
1.501 |
-0.575 |
H2O |
Water |
0.926 |
1.501 |
-0.575 |
GeF4 |
Germanium tetrafluoride |
3.501 |
4.050 |
-0.549 |
GeF4 |
Germanium tetrafluoride |
3.501 |
4.050 |
-0.549 |
CHF3 |
Methane, trifluoro- |
2.262 |
2.801 |
-0.539 |
CHF3 |
Methane, trifluoro- |
2.262 |
2.801 |
-0.539 |
C2H5F |
fluoroethane |
3.639 |
4.164 |
-0.525 |
CH4 |
Methane |
1.955 |
2.448 |
-0.493 |
CH4 |
Methane |
1.955 |
2.448 |
-0.493 |
CH4 |
Methane |
1.956 |
2.448 |
-0.492 |
C5H12 |
Butane, 2-methyl- |
8.286 |
8.770 |
-0.483 |
CF4 |
Carbon tetrafluoride |
2.342 |
2.824 |
-0.482 |
CH3F |
Methyl fluoride |
2.071 |
2.540 |
-0.469 |
CH3F |
Methyl fluoride |
2.071 |
2.540 |
-0.469 |
CH3F |
Methyl fluoride |
2.071 |
2.540 |
-0.469 |
BF3 |
Borane, trifluoro- |
1.960 |
2.420 |
-0.460 |
CO2 |
Carbon dioxide |
2.056 |
2.507 |
-0.451 |
CO2 |
Carbon dioxide |
2.056 |
2.507 |
-0.451 |
CO2 |
Carbon dioxide |
2.056 |
2.507 |
-0.451 |
C3H2N2 |
Malononitrile |
5.346 |
5.790 |
-0.443 |
SiF4 |
Silicon tetrafluoride |
2.877 |
3.319 |
-0.442 |
O2 |
Oxygen diatomic |
1.131 |
1.562 |
-0.431 |
HD |
Deuterium hydride |
0.374 |
0.791 |
-0.416 |
NO |
Nitric oxide |
1.283 |
1.698 |
-0.415 |
NO |
Nitric oxide |
1.283 |
1.698 |
-0.415 |
NO |
Nitric oxide |
1.283 |
1.698 |
-0.415 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.413 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.413 |
D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
CO |
Carbon monoxide |
1.546 |
1.953 |
-0.407 |
CO |
Carbon monoxide |
1.546 |
1.953 |
-0.407 |
FCN |
Cyanogen fluoride |
2.176 |
2.550 |
-0.374 |
O2 |
Oxygen diatomic |
1.191 |
1.562 |
-0.370 |
O2 |
Oxygen diatomic |
1.192 |
1.562 |
-0.370 |
O2 |
Oxygen diatomic |
1.192 |
1.562 |
-0.370 |
PF5 |
Phosphorus pentafluoride |
3.297 |
3.650 |
-0.353 |
PF5 |
Phosphorus pentafluoride |
3.297 |
3.650 |
-0.353 |
C3F6 |
hexafluoropropene |
5.488 |
5.838 |
-0.350 |
N2 |
Nitrogen diatomic |
1.403 |
1.710 |
-0.307 |
N2 |
Nitrogen diatomic |
1.403 |
1.710 |
-0.307 |
N2 |
Nitrogen diatomic |
1.403 |
1.710 |
-0.307 |
N2 |
Nitrogen diatomic |
1.403 |
1.710 |
-0.307 |
CO |
Carbon monoxide |
1.705 |
1.953 |
-0.248 |
HF |
Hydrogen fluoride |
0.562 |
0.800 |
-0.238 |
HF |
Hydrogen fluoride |
0.562 |
0.800 |
-0.238 |
F2 |
Fluorine diatomic |
0.958 |
1.160 |
-0.203 |
F2 |
Fluorine diatomic |
0.958 |
1.160 |
-0.203 |
B3N3H6 |
borazine |
7.824 |
8.000 |
-0.176 |
C6F6 |
hexafluorobenzene |
9.415 |
9.580 |
-0.165 |
H2+ |
Hydrogen cation |
0.306 |
0.469 |
-0.163 |
H2+ |
Hydrogen cation |
0.307 |
0.469 |
-0.163 |
GeH4 |
Germane |
4.652 |
4.770 |
-0.118 |
GeH4 |
Germane |
4.653 |
4.770 |
-0.117 |
N2 |
Nitrogen diatomic |
2.423 |
1.710 |
0.713 |
C10H8 |
Azulene |
16.558 |
15.520 |
1.038 |
MgO |
magnesium oxide |
7.816 |
1.750 |
6.066 |
CaO |
Calcium monoxide |
11.243 |
2.841 |
8.402 |
CaO |
Calcium monoxide |
11.243 |
2.841 |
8.402 |