species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.489 |
|
|
C60 |
Buckminsterfullerene |
71.184 |
79.000 |
-7.816 |
ClF3 |
Chlorine trifluoride |
2.922 |
7.483 |
-4.562 |
SiH3Cl |
chlorosilane |
4.900 |
9.113 |
-4.213 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.473 |
12.499 |
-4.026 |
ClF3 |
Chlorine trifluoride |
3.524 |
7.483 |
-3.960 |
TiCl4 |
Titanium tetrachloride |
11.072 |
15.001 |
-3.929 |
C16H10 |
Pyrene |
25.959 |
29.720 |
-3.761 |
PBr3 |
Phosphorus tribromide |
10.671 |
14.380 |
-3.709 |
C6H5Br |
bromobenzene |
11.201 |
14.700 |
-3.499 |
CHBr3 |
bromoform |
8.502 |
11.840 |
-3.338 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.664 |
10.000 |
-3.336 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.731 |
10.000 |
-3.269 |
C14H10 |
Anthracene |
23.562 |
26.700 |
-3.138 |
PCl3 |
Phosphorus trichloride |
7.669 |
10.634 |
-2.965 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.953 |
17.886 |
-2.933 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.455 |
11.301 |
-2.846 |
C24H12 |
Coronene |
39.720 |
42.499 |
-2.779 |
AsCl3 |
Arsenous trichloride |
8.658 |
11.370 |
-2.712 |
CH2Br2 |
dibromomethane |
6.084 |
8.680 |
-2.596 |
SiCl4 |
Silane, tetrachloro- |
8.685 |
11.269 |
-2.584 |
GeCl4 |
Germanium Tetrachloride |
9.918 |
12.490 |
-2.573 |
CCl4 |
Carbon tetrachloride |
7.468 |
10.002 |
-2.535 |
CS2 |
Carbon disulfide |
6.244 |
8.749 |
-2.505 |
CCl3CHO |
trichloroacetaldehyde |
8.002 |
10.500 |
-2.498 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.764 |
10.260 |
-2.496 |
Cl2CS |
Thiophosgene |
7.085 |
9.573 |
-2.488 |
C14H10 |
Phenanthrene |
22.331 |
24.779 |
-2.448 |
BBr3 |
Boron tribromide |
8.922 |
11.351 |
-2.429 |
BCl3 |
Borane, trichloro- |
6.275 |
8.700 |
-2.425 |
CSe2 |
Carbon diselenide |
8.916 |
11.269 |
-2.353 |
C5H12O |
1-Pentanol |
9.278 |
11.581 |
-2.302 |
CH2CHCHCH2 |
1,3-Butadiene |
6.583 |
8.881 |
-2.297 |
CFCl3 |
Trichloromonofluoromethane |
5.972 |
8.249 |
-2.278 |
CH2Cl2 |
Methylene chloride |
4.445 |
6.659 |
-2.215 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.913 |
10.120 |
-2.206 |
CHCl3 |
Chloroform |
5.934 |
8.129 |
-2.195 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.216 |
8.401 |
-2.184 |
Br2 |
Bromine diatomic |
4.265 |
6.431 |
-2.167 |
C2H3Br |
vinyl bromide |
5.454 |
7.590 |
-2.136 |
HCCCl |
Chloroacetylene |
3.937 |
6.070 |
-2.133 |
CHFCl2 |
fluorodichloromethane |
4.511 |
6.611 |
-2.099 |
CHClCCl2 |
Trichloroethylene |
7.670 |
9.751 |
-2.080 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.010 |
8.030 |
-2.020 |
Cl2 |
Chlorine diatomic |
2.591 |
4.610 |
-2.019 |
C10H8 |
naphthalene |
15.383 |
17.400 |
-2.017 |
CCl2O |
Phosgene |
4.783 |
6.790 |
-2.007 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.630 |
15.610 |
-1.980 |
CH3CHBrCH3 |
i-propyl bromide |
7.629 |
9.600 |
-1.971 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.641 |
15.610 |
-1.969 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.218 |
8.150 |
-1.932 |
C6H5CHO |
benzaldehyde |
10.885 |
12.800 |
-1.916 |
C6H5OCH3 |
Anisole |
11.224 |
13.100 |
-1.875 |
CF2Cl2 |
difluorodichloromethane |
4.502 |
6.370 |
-1.868 |
N2O4 |
Dinitrogen tetroxide |
4.649 |
6.495 |
-1.846 |
BrCN |
Cyanogen bromide |
3.981 |
5.824 |
-1.842 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.181 |
8.000 |
-1.820 |
CH2CHCHCH2 |
1,3-Butadiene |
7.062 |
8.881 |
-1.818 |
C5H11Cl |
Pentane, 1-chloro- |
10.208 |
12.000 |
-1.792 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.392 |
8.161 |
-1.769 |
C2H3Cl |
Ethene, chloro- |
4.647 |
6.410 |
-1.764 |
CH3Br |
methyl bromide |
3.858 |
5.610 |
-1.752 |
C6H5CHCH2 |
Styrene |
12.661 |
14.409 |
-1.749 |
CF3Br |
Bromotrifluoromethane |
3.903 |
5.650 |
-1.747 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.099 |
7.830 |
-1.731 |
BeH2 |
beryllium dihydride |
2.644 |
4.340 |
-1.696 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.040 |
13.729 |
-1.689 |
C2H6O2S |
Dimethyl sulfone |
6.757 |
8.401 |
-1.644 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.863 |
6.499 |
-1.637 |
HBr |
hydrogen bromide |
1.979 |
3.616 |
-1.636 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.370 |
8.000 |
-1.631 |
CH3CH2Cl |
Ethyl chloride |
4.964 |
6.590 |
-1.626 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.882 |
6.499 |
-1.617 |
C9H20 |
Nonane |
15.769 |
17.370 |
-1.601 |
C6H15N |
triethylamine |
11.781 |
13.380 |
-1.599 |
CH3SCH3 |
Dimethyl sulfide |
5.954 |
7.550 |
-1.596 |
C6H4O2 |
parabenzoquinone |
9.636 |
11.229 |
-1.593 |
C2H4S |
Thiirane |
5.317 |
6.910 |
-1.593 |
C4H4N2O2 |
Uracil |
8.499 |
10.090 |
-1.591 |
C6H5OH |
phenol |
9.329 |
10.909 |
-1.581 |
C3F8 |
perfluoropropane |
4.953 |
6.525 |
-1.572 |
PF3 |
Phosphorus trifluoride |
2.851 |
4.414 |
-1.564 |
C6H5Cl |
chlorobenzene |
10.314 |
11.861 |
-1.546 |
C6H5F |
Fluorobenzene |
8.656 |
10.200 |
-1.544 |
H2Se |
Hydrogen selenide |
3.234 |
4.770 |
-1.536 |
CF3Cl |
Methane, chlorotrifluoro- |
3.115 |
4.650 |
-1.535 |
C5H5N |
Pyridine |
7.969 |
9.493 |
-1.524 |
C2H5Br |
Ethyl bromide |
5.767 |
7.280 |
-1.513 |
CH3CH2CH2Br |
n-propyl bromide |
7.567 |
9.070 |
-1.502 |
OCS |
Carbonyl sulfide |
3.615 |
5.090 |
-1.475 |
CH2ClCH2OH |
2-Chloroethanol |
5.406 |
6.880 |
-1.474 |
C3H8O2 |
Methane, dimethoxy- |
6.232 |
7.700 |
-1.468 |
C6H5NH2 |
aniline |
10.121 |
11.581 |
-1.460 |
C5H12 |
Propane, 2,2-dimethyl- |
8.812 |
10.240 |
-1.427 |
C6H5NO2 |
Nitrobenzene |
10.836 |
12.259 |
-1.423 |
CH3CH2SH |
ethanethiol |
5.965 |
7.380 |
-1.414 |
C4H5N |
Pyrrole |
6.560 |
7.940 |
-1.380 |
CH2FCl |
fluorochloromethane |
3.137 |
4.509 |
-1.372 |
CH3CH2CH2CN |
Butanenitrile |
7.031 |
8.400 |
-1.369 |
C2H8N2 |
Ethylenediamine |
5.837 |
7.200 |
-1.364 |
C3H4N2 |
1H-Pyrazole |
5.877 |
7.230 |
-1.353 |
C6H10O |
cyclohexanone |
9.710 |
11.061 |
-1.351 |
C4H4O |
Furan |
5.888 |
7.230 |
-1.342 |
CH3CH2SH |
ethanethiol |
6.042 |
7.380 |
-1.338 |
C3H7NO |
dimethylformamide |
6.479 |
7.809 |
-1.331 |
C6H12 |
Cyclohexane |
9.672 |
11.000 |
-1.328 |
CH3Cl |
Methyl chloride |
3.094 |
4.416 |
-1.322 |
H2S |
Hydrogen sulfide |
2.311 |
3.631 |
-1.319 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.657 |
7.969 |
-1.312 |
C6H12 |
hex-1-ene |
10.340 |
11.650 |
-1.310 |
C6H10 |
1-Hexyne |
9.592 |
10.900 |
-1.308 |
CHCCH2CH3 |
1-Butyne |
6.102 |
7.410 |
-1.308 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.577 |
9.879 |
-1.303 |
CHF2Cl |
difluorochloromethane |
3.152 |
4.440 |
-1.288 |
C6H6 |
Benzene |
8.676 |
9.959 |
-1.283 |
C5H10O |
3-Pentanone |
8.652 |
9.930 |
-1.278 |
C6H5CH3 |
toluene |
10.583 |
11.861 |
-1.278 |
CH2CHCHO |
Acrolein |
5.119 |
6.379 |
-1.260 |
C3H8O2 |
Methane, dimethoxy- |
6.442 |
7.700 |
-1.257 |
Si2H6 |
disilane |
8.156 |
9.410 |
-1.254 |
C2F6 |
hexafluoroethane |
3.417 |
4.668 |
-1.251 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.528 |
7.769 |
-1.241 |
As4 |
Arsenic tetramer |
16.055 |
17.293 |
-1.238 |
C3H7NO |
dimethylformamide |
6.572 |
7.809 |
-1.238 |
C3H7NO |
dimethylformamide |
6.572 |
7.809 |
-1.238 |
C4H6O2 |
2,3-Butanedione |
6.964 |
8.201 |
-1.237 |
C5H12O |
Propane, 1-ethoxy- |
9.443 |
10.680 |
-1.236 |
C5H8O |
Cyclopentanone |
8.016 |
9.250 |
-1.234 |
C4H6O2 |
2,3-Butanedione |
6.968 |
8.201 |
-1.232 |
C4H6O2 |
2,3-Butanedione |
6.969 |
8.201 |
-1.231 |
CH3CCH |
propyne |
4.321 |
5.550 |
-1.229 |
SF6 |
Sulfur Hexafluoride |
3.263 |
4.490 |
-1.227 |
C5H10 |
2-Pentene, (E)- |
8.617 |
9.839 |
-1.222 |
C3H4N2 |
1H-Imidazole |
5.869 |
7.090 |
-1.220 |
C6H12 |
Cyclohexane |
9.780 |
11.000 |
-1.220 |
CHOCHCHCH3 |
2-Butenal |
7.285 |
8.500 |
-1.215 |
CF3CHF2 |
pentafluoroethane |
3.413 |
4.623 |
-1.211 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.791 |
8.000 |
-1.209 |
CH3CH2COOH |
Propanoic Acid |
5.751 |
6.960 |
-1.209 |
NH2CH2CH2CH3 |
1-Propanamine |
6.491 |
7.700 |
-1.208 |
C4H4S |
Thiophene |
7.803 |
9.010 |
-1.207 |
C4H10O |
Methyl propyl ether |
7.657 |
8.860 |
-1.203 |
C8H18 |
Octane |
14.037 |
15.239 |
-1.202 |
O3 |
Ozone |
1.880 |
3.079 |
-1.199 |
C5H10O |
2-Pentanone |
8.732 |
9.930 |
-1.198 |
HCl |
Hydrogen chloride |
1.317 |
2.515 |
-1.197 |
C5H10O |
2-Pentanone |
8.733 |
9.930 |
-1.197 |
C3H8O3 |
1,2,3-Propanetriol |
6.663 |
7.860 |
-1.197 |
CH3CCCH3 |
2-Butyne |
6.291 |
7.480 |
-1.189 |
CH3COCH2CH3 |
2-Butanone |
7.007 |
8.190 |
-1.183 |
C5H11N |
Piperidine |
9.148 |
10.320 |
-1.172 |
CH3COCH2CH3 |
2-Butanone |
7.021 |
8.190 |
-1.169 |
SeF6 |
Selenium hexafluoride |
4.165 |
5.320 |
-1.155 |
C3H7OC3H7 |
di-n-propyl ether |
11.065 |
12.219 |
-1.155 |
C3H7ONO |
Propyl nitrite |
7.353 |
8.500 |
-1.147 |
CH2CHCH2CH2CH3 |
1-pentene |
8.506 |
9.650 |
-1.144 |
CH2CO |
Ketene |
3.275 |
4.400 |
-1.125 |
C4H2 |
Diacetylene |
5.690 |
6.811 |
-1.120 |
C3H5Cl |
1-Propene, 3-chloro- |
6.280 |
7.400 |
-1.120 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.435 |
4.549 |
-1.114 |
C2H6O2 |
1,2-Ethanediol |
4.597 |
5.710 |
-1.113 |
CHOCH2CH2CH3 |
Butanal |
7.069 |
8.180 |
-1.111 |
CH2CHCHO |
Acrolein |
5.280 |
6.379 |
-1.100 |
C12H10 |
biphenyl |
18.543 |
19.640 |
-1.097 |
C5H11N |
Piperidine |
9.224 |
10.320 |
-1.095 |
C5H10 |
Cyclopentane |
8.074 |
9.170 |
-1.095 |
AsH3 |
Arsine |
4.381 |
5.468 |
-1.087 |
C10H16 |
adamantane |
14.842 |
15.930 |
-1.087 |
C4H8O2 |
Ethyl acetate |
7.534 |
8.620 |
-1.086 |
C7H16 |
heptane |
12.287 |
13.371 |
-1.084 |
SO2 |
Sulfur dioxide |
2.810 |
3.882 |
-1.072 |
C3H7OC3H7 |
di-n-propyl ether |
11.153 |
12.219 |
-1.066 |
C6H14 |
Hexane |
10.567 |
11.630 |
-1.063 |
C2N2 |
Cyanogen |
3.956 |
5.015 |
-1.058 |
C4H8O2 |
1,4-Dioxane |
7.377 |
8.430 |
-1.053 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.997 |
8.049 |
-1.053 |
CH3CH2NH2 |
Ethylamine |
4.817 |
5.870 |
-1.053 |
CH3SH |
Methanethiol |
4.134 |
5.186 |
-1.052 |
C3H7ONO |
Propyl nitrite |
7.450 |
8.500 |
-1.050 |
CH2CHCH2CH2CH3 |
1-pentene |
8.605 |
9.650 |
-1.045 |
C5H12 |
Pentane |
8.840 |
9.879 |
-1.039 |
CH3COOH |
Acetic acid |
4.111 |
5.149 |
-1.039 |
CH3COOCH3 |
methyl acetate |
5.775 |
6.811 |
-1.035 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.846 |
7.880 |
-1.035 |
SO3 |
Sulfur trioxide |
3.270 |
4.297 |
-1.027 |
N2H4 |
Hydrazine |
2.434 |
3.460 |
-1.026 |
C2H2 |
Acetylene |
2.464 |
3.487 |
-1.023 |
HCOOC2H5 |
Ethyl formate |
5.859 |
6.880 |
-1.021 |
GeF4 |
Germanium tetrafluoride |
3.033 |
4.050 |
-1.016 |
C6H5CN |
phenyl cyanide |
10.966 |
11.981 |
-1.014 |
C3H6O3 |
1,3,5-Trioxane |
6.005 |
7.020 |
-1.014 |
CH3NO2 |
Methane, nitro- |
3.788 |
4.800 |
-1.011 |
C4H10O |
1-Butanol |
7.563 |
8.570 |
-1.007 |
F2SO |
Thionyl Fluoride |
2.922 |
3.927 |
-1.005 |
C4H10O |
1-Butanol |
7.570 |
8.570 |
-1.000 |
SiF4 |
Silicon tetrafluoride |
2.321 |
3.319 |
-0.999 |
NF3 |
Nitrogen trifluoride |
1.811 |
2.810 |
-0.998 |
C4H10O |
2-Butanol, (.+/-.)- |
7.572 |
8.570 |
-0.997 |
C4H10O |
Ethoxy ethane |
7.734 |
8.730 |
-0.996 |
C4H5N |
(E)-2-Butenenitrile |
7.208 |
8.201 |
-0.993 |
CHONH2 |
formamide |
3.104 |
4.080 |
-0.976 |
CHONH2 |
formamide |
3.104 |
4.080 |
-0.976 |
CH2CHCH2CH3 |
1-Butene |
6.855 |
7.830 |
-0.975 |
C3F6 |
hexafluoropropene |
4.869 |
5.838 |
-0.969 |
CH3CONH2 |
Acetamide |
4.701 |
5.670 |
-0.969 |
CH3CH2CHO |
Propanal |
5.381 |
6.350 |
-0.968 |
CH3OCH3 |
Dimethyl ether |
4.201 |
5.160 |
-0.959 |
NO2 |
Nitrogen dioxide |
1.957 |
2.910 |
-0.953 |
CH3OCHO |
methyl formate |
4.099 |
5.050 |
-0.951 |
C2H5CN |
ethyl cyanide |
5.298 |
6.240 |
-0.942 |
CF4 |
Carbon tetrafluoride |
1.892 |
2.824 |
-0.932 |
CH3CH2CH2CH3 |
Butane |
7.088 |
8.020 |
-0.932 |
P4 |
Phosphorus tetramer |
12.665 |
13.589 |
-0.923 |
PF5 |
Phosphorus pentafluoride |
2.730 |
3.650 |
-0.920 |
CH3CH2OH |
Ethanol |
4.195 |
5.112 |
-0.917 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.483 |
4.400 |
-0.917 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.972 |
7.880 |
-0.909 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.684 |
9.591 |
-0.907 |
C2H5SC2H5 |
Diethyl sulfide |
9.649 |
10.549 |
-0.900 |
CHF3 |
Methane, trifluoro- |
1.905 |
2.801 |
-0.895 |
C2H4 |
Ethylene |
3.293 |
4.188 |
-0.894 |
CH2CHCH3 |
Propene |
5.098 |
5.990 |
-0.892 |
CH3COCH3 |
Acetone |
5.378 |
6.270 |
-0.891 |
SiH4 |
Silane |
3.888 |
4.777 |
-0.889 |
CH3COCH3 |
Acetone |
5.383 |
6.270 |
-0.887 |
CH3CH2CH2CH3 |
Butane |
7.137 |
8.020 |
-0.883 |
C2H4O |
Ethylene oxide |
3.555 |
4.431 |
-0.876 |
N2O |
Nitrous oxide |
2.130 |
2.998 |
-0.868 |
CH3CH(CH3)CH3 |
Isobutane |
7.151 |
8.009 |
-0.858 |
C3H6 |
Cyclopropane |
4.784 |
5.640 |
-0.856 |
CH2F2 |
Methane, difluoro- |
1.921 |
2.761 |
-0.840 |
HCOOH |
Formic acid |
2.492 |
3.319 |
-0.828 |
C3H7OH |
1-Propanol |
5.858 |
6.670 |
-0.812 |
C3H7OH |
1-Propanol |
5.873 |
6.670 |
-0.797 |
HCOOH |
Formic acid |
2.527 |
3.319 |
-0.793 |
C6F6 |
hexafluorobenzene |
8.806 |
9.580 |
-0.774 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.917 |
6.670 |
-0.753 |
CH2CCH2 |
allene |
4.943 |
5.690 |
-0.747 |
H2CO |
Formaldehyde |
2.023 |
2.770 |
-0.746 |
CH3OH |
Methyl alcohol |
2.468 |
3.210 |
-0.741 |
BF3 |
Borane, trifluoro- |
1.689 |
2.420 |
-0.731 |
PH3 |
Phosphine |
3.520 |
4.237 |
-0.716 |
NH3 |
Ammonia |
1.395 |
2.103 |
-0.708 |
HCN |
Hydrogen cyanide |
1.888 |
2.593 |
-0.705 |
CH3NH2 |
methyl amine |
3.050 |
3.754 |
-0.704 |
CH3CN |
Acetonitrile |
3.606 |
4.280 |
-0.673 |
O2 |
Oxygen diatomic |
0.896 |
1.562 |
-0.666 |
O2 |
Oxygen diatomic |
0.896 |
1.562 |
-0.666 |
CH3NHCH3 |
Dimethylamine |
4.796 |
5.447 |
-0.651 |
CO2 |
Carbon dioxide |
1.857 |
2.507 |
-0.651 |
H2O |
Water |
0.859 |
1.501 |
-0.642 |
CH3COCH3 |
Acetone |
5.670 |
6.270 |
-0.600 |
O2 |
Oxygen diatomic |
0.975 |
1.562 |
-0.587 |
NO |
Nitric oxide |
1.112 |
1.698 |
-0.587 |
CH3F |
Methyl fluoride |
1.957 |
2.540 |
-0.583 |
C3H2N2 |
Malononitrile |
5.232 |
5.790 |
-0.558 |
C2H6 |
Ethane |
3.669 |
4.226 |
-0.557 |
FCN |
Cyanogen fluoride |
2.005 |
2.550 |
-0.545 |
CH3CHO |
Acetaldehyde |
3.764 |
4.278 |
-0.514 |
C2H5F |
fluoroethane |
3.653 |
4.164 |
-0.511 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
N(CH3)3 |
Trimethylamine |
6.577 |
7.076 |
-0.499 |
C2H6 |
Ethane |
3.733 |
4.226 |
-0.493 |
C3H8 |
Propane |
5.442 |
5.921 |
-0.479 |
B2H6 |
Diborane |
4.653 |
5.115 |
-0.462 |
CO |
Carbon monoxide |
1.513 |
1.953 |
-0.440 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
CH4 |
Methane |
2.029 |
2.448 |
-0.419 |
HF |
Hydrogen fluoride |
0.404 |
0.800 |
-0.396 |
HD |
Deuterium hydride |
0.450 |
0.791 |
-0.340 |
H2 |
Hydrogen diatomic |
0.450 |
0.787 |
-0.337 |
D2 |
Deuterium diatomic |
0.450 |
0.783 |
-0.333 |
CO |
Carbon monoxide |
1.669 |
1.953 |
-0.284 |
GeH4 |
Germane |
4.524 |
4.770 |
-0.246 |
C5H8 |
Spiropentane |
7.826 |
8.049 |
-0.223 |
H2+ |
Hydrogen cation |
0.331 |
0.469 |
-0.138 |
C5H12 |
Butane, 2-methyl- |
8.801 |
8.770 |
0.032 |
B3N3H6 |
borazine |
8.111 |
8.000 |
0.110 |
N2 |
Nitrogen diatomic |
2.111 |
1.710 |
0.401 |
C10H8 |
Azulene |
16.990 |
15.520 |
1.470 |
C10H8 |
Azulene |
16.991 |
15.520 |
1.471 |
CaO |
Calcium monoxide |
5.689 |
2.841 |
2.849 |
MgO |
magnesium oxide |
7.560 |
1.750 |
5.810 |
K |
Potassium atom |
55.246 |
43.400 |
11.846 |