species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.553 |
|
|
ClF3 |
Chlorine trifluoride |
2.996 |
7.483 |
-4.487 |
SiH3Cl |
chlorosilane |
5.249 |
9.113 |
-3.864 |
ClF3 |
Chlorine trifluoride |
3.668 |
7.483 |
-3.815 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.701 |
12.499 |
-3.799 |
TiCl4 |
Titanium tetrachloride |
11.648 |
15.001 |
-3.353 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.985 |
10.000 |
-3.015 |
C16H10 |
Pyrene |
26.750 |
29.720 |
-2.970 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.059 |
10.000 |
-2.941 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.318 |
17.886 |
-2.567 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.762 |
11.301 |
-2.538 |
C6H5Br |
bromobenzene |
12.213 |
14.700 |
-2.486 |
PBr3 |
Phosphorus tribromide |
11.941 |
14.380 |
-2.439 |
C14H10 |
Anthracene |
24.269 |
26.700 |
-2.431 |
GeCl4 |
Germanium Tetrachloride |
10.102 |
12.490 |
-2.389 |
PCl3 |
Phosphorus trichloride |
8.249 |
10.634 |
-2.384 |
C24H12 |
Coronene |
40.165 |
42.499 |
-2.334 |
AsCl3 |
Arsenous trichloride |
9.085 |
11.370 |
-2.285 |
C5H12O |
1-Pentanol |
9.317 |
11.581 |
-2.264 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.500 |
15.610 |
-2.110 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.502 |
15.610 |
-2.108 |
BCl3 |
Borane, trichloro- |
6.708 |
8.700 |
-1.992 |
SiCl4 |
Silane, tetrachloro- |
9.294 |
11.269 |
-1.976 |
CCl3CHO |
trichloroacetaldehyde |
8.607 |
10.500 |
-1.893 |
CHBr3 |
bromoform |
10.006 |
11.840 |
-1.834 |
C2H6O2S |
Dimethyl sulfone |
6.627 |
8.401 |
-1.774 |
BeH2 |
beryllium dihydride |
2.569 |
4.340 |
-1.771 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.490 |
10.260 |
-1.771 |
Cl2CS |
Thiophosgene |
7.815 |
9.573 |
-1.758 |
CH2CHCHCH2 |
1,3-Butadiene |
7.137 |
8.881 |
-1.743 |
N2O4 |
Dinitrogen tetroxide |
4.760 |
6.495 |
-1.735 |
C14H10 |
Phenanthrene |
23.055 |
24.779 |
-1.725 |
C6H15N |
triethylamine |
11.657 |
13.380 |
-1.722 |
C10H22 |
Decane |
17.426 |
19.100 |
-1.673 |
C9H20 |
Nonane |
15.704 |
17.370 |
-1.666 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.799 |
8.401 |
-1.601 |
CCl4 |
Carbon tetrachloride |
8.417 |
10.002 |
-1.585 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.535 |
10.120 |
-1.585 |
SeF6 |
Selenium hexafluoride |
3.749 |
5.320 |
-1.571 |
CH2Cl2 |
Methylene chloride |
5.131 |
6.659 |
-1.528 |
CS2 |
Carbon disulfide |
7.221 |
8.749 |
-1.528 |
C5H11Cl |
Pentane, 1-chloro- |
10.478 |
12.000 |
-1.522 |
HCCCl |
Chloroacetylene |
4.590 |
6.070 |
-1.479 |
CCl2O |
Phosgene |
5.319 |
6.790 |
-1.471 |
CFCl3 |
Trichloromonofluoromethane |
6.791 |
8.249 |
-1.458 |
CH3CHBrCH3 |
i-propyl bromide |
8.146 |
9.600 |
-1.454 |
CHFCl2 |
fluorodichloromethane |
5.161 |
6.611 |
-1.449 |
HI |
Hydrogen iodide |
4.020 |
5.453 |
-1.433 |
C5H12 |
Propane, 2,2-dimethyl- |
8.813 |
10.240 |
-1.426 |
C4H4N2O2 |
Uracil |
8.684 |
10.090 |
-1.406 |
PF3 |
Phosphorus trifluoride |
3.011 |
4.414 |
-1.404 |
C6H5OCH3 |
Anisole |
11.700 |
13.100 |
-1.399 |
CH2Br2 |
dibromomethane |
7.287 |
8.680 |
-1.393 |
C6H10O |
cyclohexanone |
9.675 |
11.061 |
-1.386 |
C6H5CHO |
benzaldehyde |
11.416 |
12.800 |
-1.384 |
BBr3 |
Boron tribromide |
9.972 |
11.351 |
-1.379 |
CHCl3 |
Chloroform |
6.755 |
8.129 |
-1.374 |
CSe2 |
Carbon diselenide |
9.907 |
11.269 |
-1.362 |
C6H12 |
Cyclohexane |
9.642 |
11.000 |
-1.358 |
C10H16 |
adamantane |
14.620 |
15.930 |
-1.309 |
C3H8O2 |
Methane, dimethoxy- |
6.398 |
7.700 |
-1.302 |
C2H3Br |
vinyl bromide |
6.289 |
7.590 |
-1.301 |
C6H12 |
Cyclohexane |
9.710 |
11.000 |
-1.290 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.689 |
7.969 |
-1.281 |
C10H8 |
naphthalene |
16.121 |
17.400 |
-1.279 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.230 |
6.499 |
-1.270 |
Cl2 |
Chlorine diatomic |
3.341 |
4.610 |
-1.269 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.773 |
8.030 |
-1.257 |
CH3CH2Cl |
Ethyl chloride |
5.334 |
6.590 |
-1.256 |
C2H8N2 |
Ethylenediamine |
5.948 |
7.200 |
-1.253 |
C8H18 |
Octane |
13.988 |
15.239 |
-1.252 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.909 |
8.161 |
-1.251 |
C5H12O |
Propane, 1-ethoxy- |
9.447 |
10.680 |
-1.233 |
CH3C6H4CH3 |
paraxylene |
13.035 |
14.260 |
-1.225 |
SF6 |
Sulfur Hexafluoride |
3.268 |
4.490 |
-1.222 |
CHClCCl2 |
Trichloroethylene |
8.541 |
9.751 |
-1.210 |
CH3CH2CH2CN |
Butanenitrile |
7.192 |
8.400 |
-1.208 |
C5H8O |
Cyclopentanone |
8.042 |
9.250 |
-1.207 |
C3F8 |
perfluoropropane |
5.318 |
6.525 |
-1.206 |
C5H11N |
Piperidine |
9.116 |
10.320 |
-1.204 |
CH2CHCHCH2 |
1,3-Butadiene |
7.677 |
8.881 |
-1.203 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.800 |
8.000 |
-1.200 |
Si2H6 |
disilane |
8.210 |
9.410 |
-1.200 |
CH3SCH3 |
Dimethyl sulfide |
6.352 |
7.550 |
-1.198 |
CF2Cl2 |
difluorodichloromethane |
5.174 |
6.370 |
-1.197 |
C5H10O |
3-Pentanone |
8.733 |
9.930 |
-1.196 |
GeF4 |
Germanium tetrafluoride |
2.858 |
4.050 |
-1.192 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.581 |
7.769 |
-1.188 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.967 |
8.150 |
-1.183 |
C3H7OC3H7 |
di-n-propyl ether |
11.043 |
12.219 |
-1.177 |
C3H7NO |
dimethylformamide |
6.634 |
7.809 |
-1.175 |
C2H3Cl |
Ethene, chloro- |
5.236 |
6.410 |
-1.174 |
C3H7NO |
dimethylformamide |
6.635 |
7.809 |
-1.174 |
BrCN |
Cyanogen bromide |
4.659 |
5.824 |
-1.164 |
CH3I |
methyl iodide |
6.162 |
7.325 |
-1.162 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.722 |
9.879 |
-1.157 |
C5H11N |
Piperidine |
9.165 |
10.320 |
-1.154 |
C5H10O |
2-Pentanone |
8.778 |
9.930 |
-1.152 |
C5H10O |
2-Pentanone |
8.778 |
9.930 |
-1.152 |
C2H4S |
Thiirane |
5.761 |
6.910 |
-1.149 |
C4H10O |
Methyl propyl ether |
7.715 |
8.860 |
-1.145 |
C3H8O2 |
Methane, dimethoxy- |
6.556 |
7.700 |
-1.144 |
NH2CH2CH2CH3 |
1-Propanamine |
6.573 |
7.700 |
-1.127 |
SO3 |
Sulfur trioxide |
3.184 |
4.297 |
-1.113 |
CH3CH2SH |
ethanethiol |
6.270 |
7.380 |
-1.109 |
CH3CH2COOH |
Propanoic Acid |
5.852 |
6.960 |
-1.109 |
As4 |
Arsenic tetramer |
16.185 |
17.293 |
-1.109 |
CH2ClCH2OH |
2-Chloroethanol |
5.779 |
6.880 |
-1.101 |
P4 |
Phosphorus tetramer |
12.493 |
13.589 |
-1.096 |
C7H16 |
heptane |
12.277 |
13.371 |
-1.094 |
CH3COCH2CH3 |
2-Butanone |
7.099 |
8.190 |
-1.091 |
CH3COCH2CH3 |
2-Butanone |
7.100 |
8.190 |
-1.090 |
C3H8O3 |
1,2,3-Propanetriol |
6.771 |
7.860 |
-1.089 |
CH3CH2SH |
ethanethiol |
6.293 |
7.380 |
-1.087 |
C4H6O2 |
2,3-Butanedione |
7.115 |
8.201 |
-1.086 |
C4H6O2 |
2,3-Butanedione |
7.115 |
8.201 |
-1.085 |
C4H6O2 |
2,3-Butanedione |
7.116 |
8.201 |
-1.085 |
C3H7OC3H7 |
di-n-propyl ether |
11.137 |
12.219 |
-1.082 |
H2Se |
Hydrogen selenide |
3.696 |
4.770 |
-1.074 |
C4H8O2 |
1,4-Dioxane |
7.359 |
8.430 |
-1.071 |
C6H4O2 |
parabenzoquinone |
10.164 |
11.229 |
-1.065 |
C5H10 |
Cyclopentane |
8.105 |
9.170 |
-1.065 |
C3H7ONO |
Propyl nitrite |
7.437 |
8.500 |
-1.063 |
CF3Br |
Bromotrifluoromethane |
4.591 |
5.650 |
-1.059 |
CF3Cl |
Methane, chlorotrifluoro- |
3.594 |
4.650 |
-1.057 |
C6H12 |
hex-1-ene |
10.594 |
11.650 |
-1.056 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.945 |
8.000 |
-1.055 |
C6H14 |
Hexane |
10.575 |
11.630 |
-1.055 |
C6H5OH |
phenol |
9.875 |
10.909 |
-1.035 |
C4H8O2 |
Ethyl acetate |
7.588 |
8.620 |
-1.032 |
CHOCH2CH2CH3 |
Butanal |
7.152 |
8.180 |
-1.028 |
C3H7ONO |
Propyl nitrite |
7.480 |
8.500 |
-1.020 |
C6H10 |
1-Hexyne |
9.882 |
10.900 |
-1.018 |
C6H5CHCH2 |
Styrene |
13.410 |
14.409 |
-0.999 |
C5H12 |
Pentane |
8.881 |
9.879 |
-0.998 |
Br2 |
Bromine diatomic |
5.437 |
6.431 |
-0.994 |
Xe |
Xenon atom |
3.011 |
4.005 |
-0.994 |
P |
Phosphorus atom |
2.639 |
3.630 |
-0.991 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.840 |
7.830 |
-0.990 |
F2SO |
Thionyl Fluoride |
2.938 |
3.927 |
-0.989 |
C5H10 |
2-Pentene, (E)- |
8.851 |
9.839 |
-0.988 |
SO2 |
Sulfur dioxide |
2.902 |
3.882 |
-0.980 |
C2H6O2 |
1,2-Ethanediol |
4.731 |
5.710 |
-0.979 |
CH3Br |
methyl bromide |
4.638 |
5.610 |
-0.972 |
C4H10O |
2-Butanol, (.+/-.)- |
7.598 |
8.570 |
-0.972 |
CHOCHCHCH3 |
2-Butenal |
7.531 |
8.500 |
-0.969 |
C4H10O |
Ethoxy ethane |
7.763 |
8.730 |
-0.966 |
C5H5N |
Pyridine |
8.527 |
9.493 |
-0.966 |
CHCCH2CH3 |
1-Butyne |
6.448 |
7.410 |
-0.962 |
C6H5F |
Fluorobenzene |
9.240 |
10.200 |
-0.960 |
C2F6 |
hexafluoroethane |
3.711 |
4.668 |
-0.957 |
H2S |
Hydrogen sulfide |
2.677 |
3.631 |
-0.954 |
HBr |
hydrogen bromide |
2.662 |
3.616 |
-0.954 |
CF3CHF2 |
pentafluoroethane |
3.670 |
4.623 |
-0.953 |
CH3CH2NH2 |
Ethylamine |
4.917 |
5.870 |
-0.953 |
C6H5NH2 |
aniline |
10.638 |
11.581 |
-0.942 |
C4H10O |
1-Butanol |
7.631 |
8.570 |
-0.938 |
HCOOC2H5 |
Ethyl formate |
5.943 |
6.880 |
-0.937 |
C4H10O |
1-Butanol |
7.634 |
8.570 |
-0.936 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.070 |
8.000 |
-0.930 |
CH3COOH |
Acetic acid |
4.224 |
5.149 |
-0.926 |
CH3COOCH3 |
methyl acetate |
5.885 |
6.811 |
-0.925 |
CH2FCl |
fluorochloromethane |
3.584 |
4.509 |
-0.925 |
CH2CHCHO |
Acrolein |
5.468 |
6.379 |
-0.911 |
C3H4N2 |
1H-Pyrazole |
6.320 |
7.230 |
-0.910 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.149 |
8.049 |
-0.901 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.649 |
4.549 |
-0.900 |
C3H6O3 |
1,3,5-Trioxane |
6.121 |
7.020 |
-0.898 |
CH3CH2CH2Br |
n-propyl bromide |
8.175 |
9.070 |
-0.895 |
CH3CCCH3 |
2-Butyne |
6.586 |
7.480 |
-0.895 |
C4H4O |
Furan |
6.355 |
7.230 |
-0.875 |
OCS |
Carbonyl sulfide |
4.216 |
5.090 |
-0.874 |
CH3CH2CH2CH3 |
Butane |
7.146 |
8.020 |
-0.874 |
C2H5Br |
Ethyl bromide |
6.411 |
7.280 |
-0.869 |
CH3CH2CHO |
Propanal |
5.485 |
6.350 |
-0.865 |
CH2CHCH2CH2CH3 |
1-pentene |
8.785 |
9.650 |
-0.865 |
C4H5N |
Pyrrole |
7.087 |
7.940 |
-0.853 |
CH3CONH2 |
Acetamide |
4.819 |
5.670 |
-0.851 |
CHONH2 |
formamide |
3.230 |
4.080 |
-0.850 |
CHONH2 |
formamide |
3.230 |
4.080 |
-0.849 |
C6H5NO2 |
Nitrobenzene |
11.417 |
12.259 |
-0.842 |
AsH3 |
Arsine |
4.626 |
5.468 |
-0.842 |
CHF2Cl |
difluorochloromethane |
3.598 |
4.440 |
-0.841 |
CH3Cl |
Methyl chloride |
3.580 |
4.416 |
-0.836 |
CH3CCH |
propyne |
4.715 |
5.550 |
-0.835 |
CH3CH(CH3)CH3 |
Isobutane |
7.184 |
8.009 |
-0.825 |
CH3OCH3 |
Dimethyl ether |
4.336 |
5.160 |
-0.824 |
C2N2 |
Cyanogen |
4.192 |
5.015 |
-0.823 |
SiF4 |
Silicon tetrafluoride |
2.502 |
3.319 |
-0.817 |
CH3CH2CH2CH3 |
Butane |
7.203 |
8.020 |
-0.817 |
PF5 |
Phosphorus pentafluoride |
2.835 |
3.650 |
-0.815 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.780 |
9.591 |
-0.811 |
N2H4 |
Hydrazine |
2.650 |
3.460 |
-0.810 |
CH3OCHO |
methyl formate |
4.242 |
5.050 |
-0.808 |
C3H4N2 |
1H-Imidazole |
6.283 |
7.090 |
-0.806 |
CH3CH2OH |
Ethanol |
4.309 |
5.112 |
-0.804 |
NF3 |
Nitrogen trifluoride |
2.008 |
2.810 |
-0.802 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.931 |
13.729 |
-0.798 |
CH3COCH3 |
Acetone |
5.472 |
6.270 |
-0.798 |
CH3COCH3 |
Acetone |
5.472 |
6.270 |
-0.797 |
HCl |
Hydrogen chloride |
1.722 |
2.515 |
-0.793 |
CH3NO2 |
Methane, nitro- |
4.028 |
4.800 |
-0.772 |
CH2CO |
Ketene |
3.628 |
4.400 |
-0.772 |
C6H5Cl |
chlorobenzene |
11.090 |
11.861 |
-0.770 |
CH2CHCH2CH2CH3 |
1-pentene |
8.886 |
9.650 |
-0.764 |
C2H5CN |
ethyl cyanide |
5.491 |
6.240 |
-0.749 |
CH3COCH3 |
Acetone |
5.534 |
6.270 |
-0.736 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.668 |
4.400 |
-0.732 |
CH2CHCHO |
Acrolein |
5.649 |
6.379 |
-0.730 |
C2H4O |
Ethylene oxide |
3.701 |
4.431 |
-0.729 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.162 |
7.880 |
-0.718 |
C3H7OH |
1-Propanol |
5.954 |
6.670 |
-0.716 |
CF4 |
Carbon tetrafluoride |
2.115 |
2.824 |
-0.709 |
C3H7OH |
1-Propanol |
5.962 |
6.670 |
-0.708 |
C6H5CH3 |
toluene |
11.153 |
11.861 |
-0.707 |
O3 |
Ozone |
2.373 |
3.079 |
-0.706 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.965 |
6.670 |
-0.705 |
SiH4 |
Silane |
4.074 |
4.777 |
-0.703 |
C4H5N |
(E)-2-Butenenitrile |
7.498 |
8.201 |
-0.702 |
CHF3 |
Methane, trifluoro- |
2.099 |
2.801 |
-0.701 |
HCOOH |
Formic acid |
2.619 |
3.319 |
-0.700 |
NO2 |
Nitrogen dioxide |
2.219 |
2.910 |
-0.691 |
C3H6 |
Cyclopropane |
4.963 |
5.640 |
-0.677 |
CH2F2 |
Methane, difluoro- |
2.087 |
2.761 |
-0.674 |
N2O |
Nitrous oxide |
2.329 |
2.998 |
-0.669 |
HCOOH |
Formic acid |
2.654 |
3.319 |
-0.665 |
CH3SH |
Methanethiol |
4.526 |
5.186 |
-0.661 |
CH2CHCH2CH3 |
1-Butene |
7.175 |
7.830 |
-0.655 |
C6H6 |
Benzene |
9.321 |
9.959 |
-0.638 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.243 |
7.880 |
-0.637 |
C3F6 |
hexafluoropropene |
5.202 |
5.838 |
-0.636 |
BF3 |
Borane, trifluoro- |
1.799 |
2.420 |
-0.621 |
C2H5SC2H5 |
Diethyl sulfide |
9.943 |
10.549 |
-0.607 |
CH3OH |
Methyl alcohol |
2.628 |
3.210 |
-0.582 |
H2CO |
Formaldehyde |
2.188 |
2.770 |
-0.582 |
C4H4S |
Thiophene |
8.429 |
9.010 |
-0.581 |
C2H2 |
Acetylene |
2.906 |
3.487 |
-0.580 |
C4H2 |
Diacetylene |
6.249 |
6.811 |
-0.562 |
NH3 |
Ammonia |
1.552 |
2.103 |
-0.550 |
C3H5Cl |
1-Propene, 3-chloro- |
6.852 |
7.400 |
-0.549 |
B2H6 |
Diborane |
4.573 |
5.115 |
-0.542 |
CH2CHCH3 |
Propene |
5.449 |
5.990 |
-0.541 |
CH3NH2 |
methyl amine |
3.219 |
3.754 |
-0.534 |
H2O |
Water |
0.985 |
1.501 |
-0.516 |
CH3NHCH3 |
Dimethylamine |
4.934 |
5.447 |
-0.513 |
CO2 |
Carbon dioxide |
2.009 |
2.507 |
-0.499 |
C2H4 |
Ethylene |
3.692 |
4.188 |
-0.496 |
C6F6 |
hexafluorobenzene |
9.111 |
9.580 |
-0.469 |
HCN |
Hydrogen cyanide |
2.131 |
2.593 |
-0.462 |
CH3CN |
Acetonitrile |
3.818 |
4.280 |
-0.461 |
PH3 |
Phosphine |
3.796 |
4.237 |
-0.441 |
C6H5CN |
phenyl cyanide |
11.551 |
11.981 |
-0.429 |
N(CH3)3 |
Trimethylamine |
6.648 |
7.076 |
-0.428 |
CH3F |
Methyl fluoride |
2.113 |
2.540 |
-0.427 |
O2 |
Oxygen diatomic |
1.138 |
1.562 |
-0.424 |
O2 |
Oxygen diatomic |
1.138 |
1.562 |
-0.424 |
CH3CHO |
Acetaldehyde |
3.864 |
4.278 |
-0.414 |
K |
Potassium atom |
42.996 |
43.400 |
-0.404 |
C2H5F |
fluoroethane |
3.765 |
4.164 |
-0.399 |
C2H6 |
Ethane |
3.828 |
4.226 |
-0.399 |
C3H8 |
Propane |
5.531 |
5.921 |
-0.390 |
NO |
Nitric oxide |
1.322 |
1.698 |
-0.376 |
N2 |
Nitrogen diatomic |
1.340 |
1.710 |
-0.370 |
C2H6 |
Ethane |
3.862 |
4.226 |
-0.364 |
FCN |
Cyanogen fluoride |
2.209 |
2.550 |
-0.341 |
C12H10 |
biphenyl |
19.331 |
19.640 |
-0.309 |
CO |
Carbon monoxide |
1.652 |
1.953 |
-0.301 |
HF |
Hydrogen fluoride |
0.513 |
0.800 |
-0.287 |
F2 |
Fluorine diatomic |
0.874 |
1.160 |
-0.287 |
O2 |
Oxygen diatomic |
1.277 |
1.562 |
-0.285 |
CH4 |
Methane |
2.184 |
2.448 |
-0.264 |
C3H2N2 |
Malononitrile |
5.527 |
5.790 |
-0.262 |
N2 |
Nitrogen diatomic |
1.468 |
1.710 |
-0.242 |
CO |
Carbon monoxide |
1.729 |
1.953 |
-0.224 |
HD |
Deuterium hydride |
0.577 |
0.791 |
-0.213 |
H2 |
Hydrogen diatomic |
0.577 |
0.787 |
-0.210 |
D2 |
Deuterium diatomic |
0.577 |
0.783 |
-0.206 |
CH2CCH2 |
allene |
5.524 |
5.690 |
-0.166 |
C5H8 |
Spiropentane |
7.942 |
8.049 |
-0.108 |
H2+ |
Hydrogen cation |
0.390 |
0.469 |
-0.079 |
B3N3H6 |
borazine |
7.963 |
8.000 |
-0.038 |
GeH4 |
Germane |
4.739 |
4.770 |
-0.031 |
C5H12 |
Butane, 2-methyl- |
8.811 |
8.770 |
0.041 |
CaO |
Calcium monoxide |
4.338 |
2.841 |
1.498 |
C10H8 |
Azulene |
17.708 |
15.520 |
2.188 |
C10H8 |
Azulene |
18.016 |
15.520 |
2.496 |
MgO |
magnesium oxide |
9.294 |
1.750 |
7.544 |