species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.419 |
|
|
CaO |
Calcium monoxide |
-76.360 |
2.841 |
-79.201 |
O2 |
Oxygen diatomic |
-7.325 |
1.562 |
-8.887 |
C16H10 |
Pyrene |
22.670 |
29.720 |
-7.050 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.233 |
12.499 |
-5.266 |
SiH3Cl |
chlorosilane |
4.095 |
9.113 |
-5.018 |
SiH3Cl |
chlorosilane |
4.097 |
9.113 |
-5.016 |
ClF3 |
Chlorine trifluoride |
2.529 |
7.483 |
-4.955 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
12.956 |
17.886 |
-4.930 |
PBr3 |
Phosphorus tribromide |
9.660 |
14.380 |
-4.720 |
ClF3 |
Chlorine trifluoride |
2.849 |
7.483 |
-4.634 |
NO2 |
Nitrogen dioxide |
-1.633 |
2.910 |
-4.544 |
NO2 |
Nitrogen dioxide |
-1.633 |
2.910 |
-4.544 |
NO2 |
Nitrogen dioxide |
-1.280 |
2.910 |
-4.190 |
C10H8 |
naphthalene |
13.220 |
17.400 |
-4.180 |
MgO |
magnesium oxide |
-2.422 |
1.750 |
-4.172 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.513 |
15.610 |
-4.097 |
C10H22 |
Decane |
15.069 |
19.100 |
-4.031 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.311 |
11.301 |
-3.989 |
C9H20 |
Nonane |
13.547 |
17.370 |
-3.823 |
PCl3 |
Phosphorus trichloride |
6.928 |
10.634 |
-3.705 |
SiCl4 |
Silane, tetrachloro- |
7.585 |
11.269 |
-3.684 |
GeCl4 |
Germanium Tetrachloride |
8.844 |
12.490 |
-3.647 |
C5H12O |
1-Pentanol |
7.963 |
11.581 |
-3.618 |
C6H5CHO |
benzaldehyde |
9.240 |
12.800 |
-3.560 |
CCl3CHO |
trichloroacetaldehyde |
7.023 |
10.500 |
-3.477 |
C6H15N |
triethylamine |
9.960 |
13.380 |
-3.420 |
AsCl3 |
Arsenous trichloride |
7.972 |
11.370 |
-3.398 |
CH2CHCHCH2 |
1,3-Butadiene |
5.518 |
8.881 |
-3.363 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.478 |
13.729 |
-3.252 |
BBr3 |
Boron tribromide |
8.122 |
11.351 |
-3.229 |
Cl2CS |
Thiophosgene |
6.385 |
9.573 |
-3.188 |
CCl4 |
Carbon tetrachloride |
6.819 |
10.002 |
-3.183 |
CCl4 |
Carbon tetrachloride |
6.819 |
10.002 |
-3.183 |
C5H11Cl |
Pentane, 1-chloro- |
8.826 |
12.000 |
-3.174 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
6.948 |
10.120 |
-3.172 |
CHClCCl2 |
Trichloroethylene |
6.691 |
9.751 |
-3.060 |
CH3CHBrCH3 |
i-propyl bromide |
6.543 |
9.600 |
-3.057 |
BCl3 |
Borane, trichloro- |
5.652 |
8.700 |
-3.048 |
BCl3 |
Borane, trichloro- |
5.652 |
8.700 |
-3.048 |
NaLi |
lithium sodium |
37.001 |
39.999 |
-2.998 |
C6H12 |
hex-1-ene |
8.653 |
11.650 |
-2.997 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.426 |
8.401 |
-2.975 |
As4 |
Arsenic tetramer |
14.362 |
17.293 |
-2.932 |
C6H10 |
1-Hexyne |
7.975 |
10.900 |
-2.925 |
CSe2 |
Carbon diselenide |
8.367 |
11.269 |
-2.903 |
HCCCl |
Chloroacetylene |
3.187 |
6.070 |
-2.883 |
C6H5F |
Fluorobenzene |
7.324 |
10.200 |
-2.876 |
C5H12 |
Propane, 2,2-dimethyl- |
7.382 |
10.240 |
-2.858 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.173 |
8.030 |
-2.857 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.351 |
8.150 |
-2.799 |
CFCl3 |
Trichloromonofluoromethane |
5.470 |
8.249 |
-2.779 |
CHCl3 |
Chloroform |
5.399 |
8.129 |
-2.731 |
CHCl3 |
Chloroform |
5.399 |
8.129 |
-2.731 |
C5H5N |
Pyridine |
6.767 |
9.493 |
-2.726 |
C5H10 |
2-Pentene, (E)- |
7.176 |
9.839 |
-2.664 |
C2H6O2S |
Dimethyl sulfone |
5.745 |
8.401 |
-2.656 |
C2H6O2S |
Dimethyl sulfone |
5.745 |
8.401 |
-2.656 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.230 |
9.879 |
-2.650 |
C6H6 |
Benzene |
7.331 |
9.959 |
-2.628 |
C6H6 |
Benzene |
7.331 |
9.959 |
-2.628 |
P4 |
Phosphorus tetramer |
10.963 |
13.589 |
-2.626 |
CH2Cl2 |
Methylene chloride |
4.037 |
6.659 |
-2.622 |
CH2Cl2 |
Methylene chloride |
4.038 |
6.659 |
-2.622 |
C6H14 |
Hexane |
9.016 |
11.630 |
-2.614 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.231 |
7.830 |
-2.599 |
C3F8 |
perfluoropropane |
3.933 |
6.525 |
-2.592 |
Si2H6 |
disilane |
6.822 |
9.410 |
-2.588 |
Si2H6 |
disilane |
6.822 |
9.410 |
-2.588 |
C4H5N |
Pyrrole |
5.359 |
7.940 |
-2.581 |
C4H5N |
Pyrrole |
5.359 |
7.940 |
-2.581 |
C3H7OC3H7 |
di-n-propyl ether |
9.641 |
12.219 |
-2.578 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.584 |
8.161 |
-2.577 |
C4H2 |
Diacetylene |
4.237 |
6.811 |
-2.573 |
CS2 |
Carbon disulfide |
6.177 |
8.749 |
-2.572 |
CS2 |
Carbon disulfide |
6.177 |
8.749 |
-2.571 |
C5H10O |
3-Pentanone |
7.373 |
9.930 |
-2.557 |
C5H10O |
3-Pentanone |
7.373 |
9.930 |
-2.557 |
C6H12 |
Cyclohexane |
8.446 |
11.000 |
-2.554 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.446 |
8.000 |
-2.554 |
C4H2 |
Diacetylene |
4.264 |
6.811 |
-2.547 |
C4H2 |
Diacetylene |
4.264 |
6.811 |
-2.547 |
C5H12O |
Propane, 1-ethoxy- |
8.141 |
10.680 |
-2.538 |
C2H3Cl |
Ethene, chloro- |
3.876 |
6.410 |
-2.534 |
CHOCHCHCH3 |
2-Butenal |
5.966 |
8.500 |
-2.534 |
N2 |
Nitrogen diatomic |
-0.812 |
1.710 |
-2.522 |
CH3CH2CH2Br |
n-propyl bromide |
6.586 |
9.070 |
-2.484 |
CH3CH2CH2CN |
Butanenitrile |
5.936 |
8.400 |
-2.464 |
CHCCH2CH3 |
1-Butyne |
4.952 |
7.410 |
-2.458 |
CH3SCH3 |
Dimethyl sulfide |
5.142 |
7.550 |
-2.408 |
CH3SCH3 |
Dimethyl sulfide |
5.142 |
7.550 |
-2.408 |
C4H4O |
Furan |
4.835 |
7.230 |
-2.395 |
C4H4O |
Furan |
4.836 |
7.230 |
-2.394 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.624 |
8.000 |
-2.376 |
C4H5N |
(E)-2-Butenenitrile |
5.834 |
8.201 |
-2.367 |
C5H12 |
Pentane |
7.524 |
9.879 |
-2.356 |
C3H4N2 |
1H-Pyrazole |
4.888 |
7.230 |
-2.341 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.434 |
7.769 |
-2.336 |
CCl2O |
Phosgene |
4.456 |
6.790 |
-2.334 |
C4H4S |
Thiophene |
6.677 |
9.010 |
-2.333 |
CH3CCCH3 |
2-Butyne |
5.153 |
7.480 |
-2.327 |
CH3CH2SH |
ethanethiol |
5.065 |
7.380 |
-2.314 |
CH3CH2SH |
ethanethiol |
5.065 |
7.380 |
-2.314 |
CF2Cl2 |
difluorodichloromethane |
4.068 |
6.370 |
-2.303 |
CF2Cl2 |
difluorodichloromethane |
4.069 |
6.370 |
-2.302 |
C2H5SC2H5 |
Diethyl sulfide |
8.248 |
10.549 |
-2.301 |
CH3CH2SH |
ethanethiol |
5.083 |
7.380 |
-2.296 |
C5H8O |
Cyclopentanone |
6.964 |
9.250 |
-2.286 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.306 |
9.591 |
-2.285 |
CH3CH2Cl |
Ethyl chloride |
4.306 |
6.590 |
-2.284 |
NH2CH2CH2CH3 |
1-Propanamine |
5.417 |
7.700 |
-2.282 |
C3H4N2 |
1H-Imidazole |
4.821 |
7.090 |
-2.269 |
C3H4N2 |
1H-Imidazole |
4.821 |
7.090 |
-2.268 |
C4H10O |
Methyl propyl ether |
6.594 |
8.860 |
-2.266 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.241 |
6.499 |
-2.259 |
BeH2 |
beryllium dihydride |
2.083 |
4.340 |
-2.258 |
BeH2 |
beryllium dihydride |
2.083 |
4.340 |
-2.258 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.255 |
6.499 |
-2.244 |
C2H4S |
Thiirane |
4.670 |
6.910 |
-2.239 |
C2H4S |
Thiirane |
4.670 |
6.910 |
-2.239 |
CH2CHCHO |
Acrolein |
4.140 |
6.379 |
-2.239 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.642 |
7.880 |
-2.238 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.733 |
7.969 |
-2.236 |
C2H5Br |
Ethyl bromide |
5.049 |
7.280 |
-2.231 |
CHOCH2CH2CH3 |
Butanal |
5.964 |
8.180 |
-2.216 |
C5H10 |
Cyclopentane |
6.971 |
9.170 |
-2.199 |
C5H10 |
Cyclopentane |
6.971 |
9.170 |
-2.199 |
SeF6 |
Selenium hexafluoride |
3.128 |
5.320 |
-2.192 |
CH2CHCH2CH3 |
1-Butene |
5.647 |
7.830 |
-2.184 |
C4H10O |
2-Butanol, (.+/-.)- |
6.391 |
8.570 |
-2.179 |
C3H8O3 |
1,2,3-Propanetriol |
5.693 |
7.860 |
-2.166 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.891 |
8.049 |
-2.158 |
CH2ClCH2OH |
2-Chloroethanol |
4.725 |
6.880 |
-2.155 |
CH2CHCHO |
Acrolein |
4.228 |
6.379 |
-2.152 |
CH3CHCHCH3 |
2-Butene, (E)- |
5.750 |
7.880 |
-2.130 |
CH3CCH |
propyne |
3.426 |
5.550 |
-2.124 |
CH3CCH |
propyne |
3.426 |
5.550 |
-2.124 |
C3H7NO |
dimethylformamide |
5.710 |
7.809 |
-2.099 |
C4H10O |
1-Butanol |
6.480 |
8.570 |
-2.089 |
PF3 |
Phosphorus trifluoride |
2.328 |
4.414 |
-2.087 |
Cl2 |
Chlorine diatomic |
2.525 |
4.610 |
-2.085 |
Cl2 |
Chlorine diatomic |
2.525 |
4.610 |
-2.085 |
SF6 |
Sulfur Hexafluoride |
2.411 |
4.490 |
-2.079 |
SF6 |
Sulfur Hexafluoride |
2.411 |
4.490 |
-2.079 |
C4H10O |
Ethoxy ethane |
6.653 |
8.730 |
-2.077 |
C4H10O |
Ethoxy ethane |
6.654 |
8.730 |
-2.075 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
5.927 |
8.000 |
-2.073 |
CH3CH2COOH |
Propanoic Acid |
4.907 |
6.960 |
-2.053 |
C4H8O2 |
Ethyl acetate |
6.573 |
8.620 |
-2.047 |
CH3CH(CH3)CH3 |
Isobutane |
5.998 |
8.009 |
-2.011 |
CH3CH(CH3)CH3 |
Isobutane |
5.998 |
8.009 |
-2.011 |
H2Se |
Hydrogen selenide |
2.774 |
4.770 |
-1.996 |
H2Se |
Hydrogen selenide |
2.774 |
4.770 |
-1.996 |
P |
Phosphorus atom |
1.640 |
3.630 |
-1.990 |
C2F6 |
hexafluoroethane |
2.682 |
4.668 |
-1.986 |
CH3CH2CH2CH3 |
Butane |
6.048 |
8.020 |
-1.972 |
CH3CH2CH2CH3 |
Butane |
6.048 |
8.020 |
-1.972 |
CF3Cl |
Methane, chlorotrifluoro- |
2.683 |
4.650 |
-1.967 |
CF3Cl |
Methane, chlorotrifluoro- |
2.684 |
4.650 |
-1.966 |
C6F6 |
hexafluorobenzene |
7.622 |
9.580 |
-1.959 |
C3H7ONO |
Propyl nitrite |
6.560 |
8.500 |
-1.940 |
C4H8O2 |
1,4-Dioxane |
6.496 |
8.430 |
-1.935 |
C2N2 |
Cyanogen |
3.111 |
5.015 |
-1.903 |
C2N2 |
Cyanogen |
3.111 |
5.015 |
-1.903 |
C3F6 |
hexafluoropropene |
3.944 |
5.838 |
-1.894 |
CH3CH2NH2 |
Ethylamine |
3.985 |
5.870 |
-1.885 |
CF3CHF2 |
pentafluoroethane |
2.756 |
4.623 |
-1.867 |
CH2CHCH3 |
Propene |
4.143 |
5.990 |
-1.847 |
CH2CHCH3 |
Propene |
4.143 |
5.990 |
-1.847 |
CH3CH2CHO |
Propanal |
4.508 |
6.350 |
-1.842 |
CH3CH2CHO |
Propanal |
4.508 |
6.350 |
-1.842 |
N2O4 |
Dinitrogen tetroxide |
4.655 |
6.495 |
-1.840 |
C2H5CN |
ethyl cyanide |
4.445 |
6.240 |
-1.795 |
AsH3 |
Arsine |
3.675 |
5.468 |
-1.793 |
CH3COOCH3 |
methyl acetate |
5.028 |
6.811 |
-1.782 |
HCOOC2H5 |
Ethyl formate |
5.103 |
6.880 |
-1.777 |
C2H6O2 |
1,2-Ethanediol |
3.945 |
5.710 |
-1.765 |
C3H6O3 |
1,3,5-Trioxane |
5.269 |
7.020 |
-1.751 |
C3H6O3 |
1,3,5-Trioxane |
5.269 |
7.020 |
-1.751 |
CH3CONH2 |
Acetamide |
3.920 |
5.670 |
-1.749 |
CH3COCH3 |
Acetone |
4.531 |
6.270 |
-1.739 |
CH3COCH3 |
Acetone |
4.531 |
6.270 |
-1.738 |
CH2CCH2 |
allene |
3.958 |
5.690 |
-1.732 |
CH2CCH2 |
allene |
3.958 |
5.690 |
-1.732 |
CH3CHOHCH3 |
Isopropyl alcohol |
4.956 |
6.670 |
-1.714 |
C2H2 |
Acetylene |
1.781 |
3.487 |
-1.706 |
C2H2 |
Acetylene |
1.781 |
3.487 |
-1.706 |
SiH4 |
Silane |
3.089 |
4.777 |
-1.689 |
SiH4 |
Silane |
3.089 |
4.777 |
-1.689 |
SiH4 |
Silane |
3.089 |
4.777 |
-1.689 |
C3H7OH |
1-Propanol |
4.991 |
6.670 |
-1.679 |
CH2CO |
Ketene |
2.736 |
4.400 |
-1.664 |
CH2CO |
Ketene |
2.737 |
4.400 |
-1.663 |
H2S |
Hydrogen sulfide |
1.974 |
3.631 |
-1.657 |
H2S |
Hydrogen sulfide |
1.974 |
3.631 |
-1.657 |
H2S |
Hydrogen sulfide |
1.974 |
3.631 |
-1.656 |
Xe |
Xenon atom |
2.364 |
4.005 |
-1.641 |
CH3Cl |
Methyl chloride |
2.782 |
4.416 |
-1.634 |
CH3Cl |
Methyl chloride |
2.782 |
4.416 |
-1.634 |
CH3Cl |
Methyl chloride |
2.783 |
4.416 |
-1.633 |
CH3SH |
Methanethiol |
3.567 |
5.186 |
-1.619 |
CH3SH |
Methanethiol |
3.567 |
5.186 |
-1.619 |
CH3SH |
Methanethiol |
3.567 |
5.186 |
-1.619 |
O3 |
Ozone |
1.469 |
3.079 |
-1.610 |
O3 |
Ozone |
1.469 |
3.079 |
-1.610 |
C2H4 |
Ethylene |
2.591 |
4.188 |
-1.597 |
C2H4 |
Ethylene |
2.591 |
4.188 |
-1.597 |
C2H4 |
Ethylene |
2.591 |
4.188 |
-1.597 |
C3H6 |
Cyclopropane |
4.047 |
5.640 |
-1.593 |
C3H6 |
Cyclopropane |
4.047 |
5.640 |
-1.593 |
GeF4 |
Germanium tetrafluoride |
2.462 |
4.050 |
-1.588 |
GeF4 |
Germanium tetrafluoride |
2.462 |
4.050 |
-1.588 |
PF5 |
Phosphorus pentafluoride |
2.066 |
3.650 |
-1.583 |
PF5 |
Phosphorus pentafluoride |
2.066 |
3.650 |
-1.583 |
OCS |
Carbonyl sulfide |
3.515 |
5.090 |
-1.575 |
OCS |
Carbonyl sulfide |
3.515 |
5.090 |
-1.575 |
N2H4 |
Hydrazine |
1.898 |
3.460 |
-1.562 |
N2H4 |
Hydrazine |
1.898 |
3.460 |
-1.562 |
CH3OCH3 |
Dimethyl ether |
3.601 |
5.160 |
-1.558 |
CH3OCH3 |
Dimethyl ether |
3.602 |
5.160 |
-1.558 |
N(CH3)3 |
Trimethylamine |
5.522 |
7.076 |
-1.554 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.851 |
4.400 |
-1.549 |
CH3CH2OH |
Ethanol |
3.569 |
5.112 |
-1.544 |
CH3CH2OH |
Ethanol |
3.569 |
5.112 |
-1.544 |
CHONH2 |
formamide |
2.539 |
4.080 |
-1.540 |
CHONH2 |
formamide |
2.539 |
4.080 |
-1.540 |
SiF4 |
Silicon tetrafluoride |
1.808 |
3.319 |
-1.511 |
C3H2N2 |
Malononitrile |
4.287 |
5.790 |
-1.502 |
CH3OCHO |
methyl formate |
3.563 |
5.050 |
-1.487 |
F2SO |
Thionyl Fluoride |
2.467 |
3.927 |
-1.460 |
CH3NO2 |
Methane, nitro- |
3.361 |
4.800 |
-1.439 |
CH3NO2 |
Methane, nitro- |
3.361 |
4.800 |
-1.439 |
Cl |
Chlorine atom |
0.762 |
2.180 |
-1.418 |
Cl |
Chlorine atom |
0.762 |
2.180 |
-1.418 |
CH3NHCH3 |
Dimethylamine |
4.034 |
5.447 |
-1.413 |
CF4 |
Carbon tetrafluoride |
1.414 |
2.824 |
-1.410 |
C5H8 |
Spiropentane |
6.650 |
8.049 |
-1.399 |
PH3 |
Phosphine |
2.851 |
4.237 |
-1.386 |
PH3 |
Phosphine |
2.851 |
4.237 |
-1.386 |
PH3 |
Phosphine |
2.851 |
4.237 |
-1.386 |
O2 |
Oxygen diatomic |
0.182 |
1.562 |
-1.380 |
SO2 |
Sulfur dioxide |
2.504 |
3.882 |
-1.379 |
SO2 |
Sulfur dioxide |
2.504 |
3.882 |
-1.379 |
O2 |
Oxygen diatomic |
0.201 |
1.562 |
-1.361 |
HCl |
Hydrogen chloride |
1.161 |
2.515 |
-1.354 |
HCl |
Hydrogen chloride |
1.161 |
2.515 |
-1.354 |
HCl |
Hydrogen chloride |
1.162 |
2.515 |
-1.353 |
C5H12 |
Butane, 2-methyl- |
7.433 |
8.770 |
-1.337 |
C3H8 |
Propane |
4.587 |
5.921 |
-1.334 |
C3H8 |
Propane |
4.587 |
5.921 |
-1.334 |
C3H8 |
Propane |
4.587 |
5.921 |
-1.334 |
C2H4O |
Ethylene oxide |
3.114 |
4.431 |
-1.317 |
C2H4O |
Ethylene oxide |
3.115 |
4.431 |
-1.315 |
CH3CN |
Acetonitrile |
2.966 |
4.280 |
-1.313 |
CH3CN |
Acetonitrile |
2.966 |
4.280 |
-1.313 |
SO3 |
Sulfur trioxide |
2.985 |
4.297 |
-1.312 |
SO3 |
Sulfur trioxide |
2.985 |
4.297 |
-1.312 |
CHF3 |
Methane, trifluoro- |
1.495 |
2.801 |
-1.306 |
CHF3 |
Methane, trifluoro- |
1.496 |
2.801 |
-1.305 |
CH3NH2 |
methyl amine |
2.505 |
3.754 |
-1.249 |
CH3NH2 |
methyl amine |
2.505 |
3.754 |
-1.249 |
CH3NH2 |
methyl amine |
2.505 |
3.754 |
-1.249 |
HCOOH |
Formic acid |
2.072 |
3.319 |
-1.248 |
HCOOH |
Formic acid |
2.072 |
3.319 |
-1.248 |
HCOOH |
Formic acid |
2.072 |
3.319 |
-1.248 |
NF3 |
Nitrogen trifluoride |
1.597 |
2.810 |
-1.213 |
NF3 |
Nitrogen trifluoride |
1.597 |
2.810 |
-1.213 |
HCOOH |
Formic acid |
2.112 |
3.319 |
-1.208 |
NO |
Nitric oxide |
0.500 |
1.698 |
-1.198 |
NO |
Nitric oxide |
0.500 |
1.698 |
-1.198 |
NO |
Nitric oxide |
0.500 |
1.698 |
-1.198 |
CH2F2 |
Methane, difluoro- |
1.582 |
2.761 |
-1.178 |
CH2F2 |
Methane, difluoro- |
1.583 |
2.761 |
-1.177 |
B2H6 |
Diborane |
3.945 |
5.115 |
-1.170 |
B2H6 |
Diborane |
3.946 |
5.115 |
-1.170 |
CH3CHO |
Acetaldehyde |
3.119 |
4.278 |
-1.159 |
CH3CHO |
Acetaldehyde |
3.120 |
4.278 |
-1.158 |
NH3 |
Ammonia |
0.952 |
2.103 |
-1.150 |
NH3 |
Ammonia |
0.952 |
2.103 |
-1.150 |
NH3 |
Ammonia |
0.953 |
2.103 |
-1.150 |
HCN |
Hydrogen cyanide |
1.458 |
2.593 |
-1.135 |
HCN |
Hydrogen cyanide |
1.458 |
2.593 |
-1.135 |
HCN |
Hydrogen cyanide |
1.459 |
2.593 |
-1.134 |
H2CO |
Formaldehyde |
1.635 |
2.770 |
-1.134 |
H2CO |
Formaldehyde |
1.636 |
2.770 |
-1.134 |
H2CO |
Formaldehyde |
1.636 |
2.770 |
-1.134 |
H2CO |
Formaldehyde |
1.636 |
2.770 |
-1.133 |
BF3 |
Borane, trifluoro- |
1.289 |
2.420 |
-1.130 |
CH3OH |
Methyl alcohol |
2.091 |
3.210 |
-1.118 |
CH3OH |
Methyl alcohol |
2.092 |
3.210 |
-1.117 |
N2O |
Nitrous oxide |
1.890 |
2.998 |
-1.108 |
N2O |
Nitrous oxide |
1.890 |
2.998 |
-1.108 |
N2O |
Nitrous oxide |
1.891 |
2.998 |
-1.107 |
Ar |
Argon atom |
0.563 |
1.664 |
-1.101 |
C2H6 |
Ethane |
3.149 |
4.226 |
-1.077 |
C2H6 |
Ethane |
3.149 |
4.226 |
-1.077 |
C2H6 |
Ethane |
3.149 |
4.226 |
-1.077 |
GeH4 |
Germane |
3.823 |
4.770 |
-0.947 |
GeH4 |
Germane |
3.823 |
4.770 |
-0.947 |
H2O |
Water |
0.595 |
1.501 |
-0.906 |
H2O |
Water |
0.596 |
1.501 |
-0.905 |
CH3F |
Methyl fluoride |
1.656 |
2.540 |
-0.884 |
CH3F |
Methyl fluoride |
1.656 |
2.540 |
-0.884 |
CH3F |
Methyl fluoride |
1.657 |
2.540 |
-0.883 |
CO2 |
Carbon dioxide |
1.671 |
2.507 |
-0.836 |
CO2 |
Carbon dioxide |
1.671 |
2.507 |
-0.836 |
CO2 |
Carbon dioxide |
1.671 |
2.507 |
-0.836 |
N |
Nitrogen atom |
0.340 |
1.100 |
-0.760 |
C |
Carbon atom |
1.000 |
1.760 |
-0.760 |
C |
Carbon atom |
1.000 |
1.760 |
-0.760 |
CH4 |
Methane |
1.690 |
2.448 |
-0.758 |
CH4 |
Methane |
1.690 |
2.448 |
-0.758 |
CH4 |
Methane |
1.690 |
2.448 |
-0.758 |
F2 |
Fluorine diatomic |
0.438 |
1.160 |
-0.723 |
F2 |
Fluorine diatomic |
0.438 |
1.160 |
-0.723 |
N2 |
Nitrogen diatomic |
1.013 |
1.710 |
-0.697 |
N2 |
Nitrogen diatomic |
1.013 |
1.710 |
-0.697 |
N2 |
Nitrogen diatomic |
1.013 |
1.710 |
-0.697 |
N2 |
Nitrogen diatomic |
1.013 |
1.710 |
-0.697 |
CO |
Carbon monoxide |
1.286 |
1.953 |
-0.667 |
CO |
Carbon monoxide |
1.286 |
1.953 |
-0.667 |
CO |
Carbon monoxide |
1.329 |
1.953 |
-0.624 |
O |
Oxygen atom |
0.192 |
0.802 |
-0.610 |
N |
Nitrogen atom |
0.541 |
1.100 |
-0.559 |
HF |
Hydrogen fluoride |
0.247 |
0.800 |
-0.553 |
HF |
Hydrogen fluoride |
0.247 |
0.800 |
-0.553 |
HF |
Hydrogen fluoride |
0.247 |
0.800 |
-0.553 |
F |
Fluorine atom |
0.067 |
0.557 |
-0.490 |
F |
Fluorine atom |
0.067 |
0.557 |
-0.490 |
C10H8 |
Azulene |
15.044 |
15.520 |
-0.476 |
Ne |
Neon atom |
0.017 |
0.381 |
-0.364 |
Ne |
Neon atom |
0.017 |
0.381 |
-0.364 |
Be |
Beryllium atom |
5.340 |
5.600 |
-0.260 |
Be |
Beryllium atom |
5.340 |
5.600 |
-0.260 |
Li |
Lithium atom |
31.218 |
24.330 |
6.888 |
Li |
Lithium atom |
31.218 |
24.330 |
6.888 |
Na |
Sodium atom |
33.971 |
24.110 |
9.862 |