species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.429 |
|
|
C60 |
Buckminsterfullerene |
71.783 |
79.000 |
-7.217 |
NaLi |
lithium sodium |
33.414 |
39.999 |
-6.585 |
NaLi |
lithium sodium |
33.414 |
39.999 |
-6.585 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.353 |
12.499 |
-4.147 |
ClF3 |
Chlorine trifluoride |
3.378 |
7.483 |
-4.105 |
SiH3Cl |
chlorosilane |
5.122 |
9.113 |
-3.992 |
SiH3Cl |
chlorosilane |
5.122 |
9.113 |
-3.991 |
C16H10 |
Pyrene |
26.081 |
29.720 |
-3.639 |
ClF3 |
Chlorine trifluoride |
3.896 |
7.483 |
-3.588 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.687 |
10.000 |
-3.313 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.763 |
10.000 |
-3.237 |
C6H5Br |
bromobenzene |
11.723 |
14.700 |
-2.977 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.432 |
11.301 |
-2.869 |
TiCl4 |
Titanium tetrachloride |
12.259 |
15.001 |
-2.742 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.954 |
15.610 |
-2.656 |
C5H12O |
1-Pentanol |
9.007 |
11.581 |
-2.574 |
CH2CHCHCH2 |
1,3-Butadiene |
6.434 |
8.881 |
-2.447 |
C10H22 |
Decane |
16.838 |
19.100 |
-2.261 |
C9H20 |
Nonane |
15.139 |
17.370 |
-2.231 |
C10H8 |
naphthalene |
15.255 |
17.400 |
-2.145 |
C10H8 |
naphthalene |
15.255 |
17.400 |
-2.145 |
C6H15N |
triethylamine |
11.250 |
13.380 |
-2.130 |
C24H12 |
Coronene |
40.502 |
42.499 |
-1.997 |
PCl3 |
Phosphorus trichloride |
8.637 |
10.634 |
-1.997 |
As4 |
Arsenic tetramer |
15.299 |
17.293 |
-1.994 |
CH2CHCHCH2 |
1,3-Butadiene |
6.896 |
8.881 |
-1.985 |
C6H5OCH3 |
Anisole |
11.131 |
13.100 |
-1.968 |
CS2 |
Carbon disulfide |
6.815 |
8.749 |
-1.934 |
CS2 |
Carbon disulfide |
6.815 |
8.749 |
-1.933 |
C5H12 |
Propane, 2,2-dimethyl- |
8.314 |
10.240 |
-1.926 |
BCl3 |
Borane, trichloro- |
6.797 |
8.700 |
-1.903 |
BCl3 |
Borane, trichloro- |
6.798 |
8.700 |
-1.902 |
C6H5CHO |
benzaldehyde |
10.916 |
12.800 |
-1.884 |
C5H11Cl |
Pentane, 1-chloro- |
10.122 |
12.000 |
-1.878 |
CSe2 |
Carbon diselenide |
9.400 |
11.269 |
-1.869 |
AsCl3 |
Arsenous trichloride |
9.511 |
11.370 |
-1.859 |
C6H5CHO |
benzaldehyde |
10.947 |
12.800 |
-1.853 |
C6H5CHCH2 |
Styrene |
12.575 |
14.409 |
-1.835 |
PBr3 |
Phosphorus tribromide |
12.553 |
14.380 |
-1.827 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.437 |
10.260 |
-1.823 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.064 |
17.886 |
-1.822 |
HCCCl |
Chloroacetylene |
4.267 |
6.070 |
-1.802 |
C8H18 |
Octane |
13.449 |
15.239 |
-1.790 |
BeH2 |
beryllium dihydride |
2.576 |
4.340 |
-1.765 |
BeH2 |
beryllium dihydride |
2.576 |
4.340 |
-1.765 |
C6H12 |
Cyclohexane |
9.240 |
11.000 |
-1.760 |
CCl3CHO |
trichloroacetaldehyde |
8.778 |
10.500 |
-1.723 |
Cl2CS |
Thiophosgene |
7.860 |
9.573 |
-1.713 |
C6H12 |
hex-1-ene |
9.950 |
11.650 |
-1.701 |
CH3CHBrCH3 |
i-propyl bromide |
7.912 |
9.600 |
-1.688 |
C2H6O2S |
Dimethyl sulfone |
6.714 |
8.401 |
-1.687 |
C2H6O2S |
Dimethyl sulfone |
6.714 |
8.401 |
-1.687 |
GeCl4 |
Germanium Tetrachloride |
10.805 |
12.490 |
-1.685 |
SiCl4 |
Silane, tetrachloro- |
9.608 |
11.269 |
-1.662 |
C6H12 |
Cyclohexane |
9.343 |
11.000 |
-1.657 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.468 |
10.120 |
-1.651 |
C5H5N |
Pyridine |
7.868 |
9.493 |
-1.625 |
C6H5OH |
phenol |
9.287 |
10.909 |
-1.622 |
C7H16 |
heptane |
11.764 |
13.371 |
-1.607 |
C6H5NH2 |
aniline |
9.976 |
11.581 |
-1.604 |
CH2Cl2 |
Methylene chloride |
5.068 |
6.659 |
-1.592 |
CH2Cl2 |
Methylene chloride |
5.068 |
6.659 |
-1.592 |
C6H10 |
1-Hexyne |
9.330 |
10.900 |
-1.570 |
CHBr3 |
bromoform |
10.279 |
11.840 |
-1.561 |
C4H5N |
Pyrrole |
6.395 |
7.940 |
-1.545 |
C4H5N |
Pyrrole |
6.395 |
7.940 |
-1.545 |
C2H3Cl |
Ethene, chloro- |
4.868 |
6.410 |
-1.543 |
C6H14 |
Hexane |
10.092 |
11.630 |
-1.538 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.343 |
9.879 |
-1.537 |
C5H12O |
Propane, 1-ethoxy- |
9.143 |
10.680 |
-1.536 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.237 |
7.769 |
-1.532 |
C2H8N2 |
Ethylenediamine |
5.669 |
7.200 |
-1.531 |
C3H7OC3H7 |
di-n-propyl ether |
10.689 |
12.219 |
-1.531 |
C5H10 |
2-Pentene, (E)- |
8.318 |
9.839 |
-1.521 |
CH3SCH3 |
Dimethyl sulfide |
6.029 |
7.550 |
-1.521 |
CH3SCH3 |
Dimethyl sulfide |
6.030 |
7.550 |
-1.520 |
CH3CH2Cl |
Ethyl chloride |
5.094 |
6.590 |
-1.496 |
C6H5CH3 |
toluene |
10.368 |
11.861 |
-1.492 |
C5H11N |
Piperidine |
8.829 |
10.320 |
-1.490 |
C6H4O2 |
parabenzoquinone |
9.745 |
11.229 |
-1.485 |
CH2CHCH2CH2CH3 |
1-pentene |
8.165 |
9.650 |
-1.485 |
C2H4S |
Thiirane |
5.434 |
6.910 |
-1.476 |
C2H4S |
Thiirane |
5.434 |
6.910 |
-1.476 |
CH3CH2CH2CN |
Butanenitrile |
6.926 |
8.400 |
-1.474 |
C5H10O |
3-Pentanone |
8.456 |
9.930 |
-1.474 |
C5H10O |
3-Pentanone |
8.456 |
9.930 |
-1.474 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.928 |
8.401 |
-1.473 |
NH2CH2CH2CH3 |
1-Propanamine |
6.229 |
7.700 |
-1.471 |
C6H6 |
Benzene |
8.496 |
9.959 |
-1.464 |
C6H6 |
Benzene |
8.496 |
9.959 |
-1.464 |
Si2H6 |
disilane |
7.947 |
9.410 |
-1.463 |
Si2H6 |
disilane |
7.947 |
9.410 |
-1.463 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.568 |
8.030 |
-1.463 |
CHCCH2CH3 |
1-Butyne |
5.958 |
7.410 |
-1.452 |
C5H12 |
Pentane |
8.429 |
9.879 |
-1.450 |
CCl4 |
Carbon tetrachloride |
8.563 |
10.002 |
-1.439 |
CCl4 |
Carbon tetrachloride |
8.563 |
10.002 |
-1.439 |
C5H11N |
Piperidine |
8.884 |
10.320 |
-1.435 |
N2O4 |
Dinitrogen tetroxide |
5.064 |
6.495 |
-1.431 |
N2O4 |
Dinitrogen tetroxide |
5.066 |
6.495 |
-1.429 |
C3H7OC3H7 |
di-n-propyl ether |
10.795 |
12.219 |
-1.425 |
C5H10 |
Cyclopentane |
7.747 |
9.170 |
-1.422 |
C5H10 |
Cyclopentane |
7.747 |
9.170 |
-1.422 |
C5H8O |
Cyclopentanone |
7.834 |
9.250 |
-1.415 |
CH3CH2SH |
ethanethiol |
5.965 |
7.380 |
-1.415 |
CH3CH2SH |
ethanethiol |
5.965 |
7.380 |
-1.415 |
C4H4O |
Furan |
5.816 |
7.230 |
-1.414 |
C4H4O |
Furan |
5.816 |
7.230 |
-1.414 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.753 |
8.161 |
-1.407 |
C4H10O |
Methyl propyl ether |
7.453 |
8.860 |
-1.407 |
C3H4N2 |
1H-Pyrazole |
5.823 |
7.230 |
-1.407 |
C3H8O2 |
Methane, dimethoxy- |
6.299 |
7.700 |
-1.401 |
C6H5Cl |
chlorobenzene |
10.461 |
11.861 |
-1.400 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.576 |
7.969 |
-1.394 |
CH3CH2SH |
ethanethiol |
5.992 |
7.380 |
-1.387 |
CH2CHCH2CH2CH3 |
1-pentene |
8.266 |
9.650 |
-1.384 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.623 |
8.000 |
-1.378 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.802 |
8.150 |
-1.348 |
CH3COCH2CH3 |
2-Butanone |
6.850 |
8.190 |
-1.340 |
CHFCl2 |
fluorodichloromethane |
5.278 |
6.611 |
-1.333 |
CHCl3 |
Chloroform |
6.804 |
8.129 |
-1.325 |
CHCl3 |
Chloroform |
6.805 |
8.129 |
-1.324 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.181 |
6.499 |
-1.318 |
CCl2O |
Phosgene |
5.476 |
6.790 |
-1.313 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.589 |
7.880 |
-1.291 |
C3H4N2 |
1H-Imidazole |
5.799 |
7.090 |
-1.291 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.211 |
6.499 |
-1.288 |
CH3CH2CH2CH3 |
Butane |
6.737 |
8.020 |
-1.282 |
P4 |
Phosphorus tetramer |
12.309 |
13.589 |
-1.279 |
CHClCCl2 |
Trichloroethylene |
8.482 |
9.751 |
-1.269 |
CHOCH2CH2CH3 |
Butanal |
6.914 |
8.180 |
-1.266 |
CH3CCH |
propyne |
4.286 |
5.550 |
-1.264 |
CH3CCH |
propyne |
4.286 |
5.550 |
-1.264 |
C4H10O |
2-Butanol, (.+/-.)- |
7.307 |
8.570 |
-1.263 |
CH3CH(CH3)CH3 |
Isobutane |
6.749 |
8.009 |
-1.260 |
CH3CH(CH3)CH3 |
Isobutane |
6.749 |
8.009 |
-1.260 |
CFCl3 |
Trichloromonofluoromethane |
6.992 |
8.249 |
-1.257 |
CH2CHCHO |
Acrolein |
5.129 |
6.379 |
-1.250 |
CH2Br2 |
dibromomethane |
7.433 |
8.680 |
-1.247 |
CH2Br2 |
dibromomethane |
7.433 |
8.680 |
-1.247 |
CH2CHCH2CH3 |
1-Butene |
6.587 |
7.830 |
-1.243 |
CH2CHCH2CH3 |
1-Butene |
6.587 |
7.830 |
-1.243 |
CH3CH2NH2 |
Ethylamine |
4.630 |
5.870 |
-1.240 |
CHOCHCHCH3 |
2-Butenal |
7.261 |
8.500 |
-1.239 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.593 |
7.830 |
-1.238 |
CH3CH2CH2CH3 |
Butane |
6.786 |
8.020 |
-1.234 |
CH2ClCH2OH |
2-Chloroethanol |
5.647 |
6.880 |
-1.233 |
CH3CH2CH2CH3 |
Butane |
6.787 |
8.020 |
-1.233 |
C3H4N2 |
1H-Imidazole |
5.858 |
7.090 |
-1.232 |
C4H10O |
Ethoxy ethane |
7.505 |
8.730 |
-1.225 |
C4H10O |
Ethoxy ethane |
7.505 |
8.730 |
-1.224 |
C4H6O2 |
2,3-Butanedione |
6.977 |
8.201 |
-1.224 |
C3H7NO |
dimethylformamide |
6.590 |
7.809 |
-1.220 |
C3H7NO |
dimethylformamide |
6.590 |
7.809 |
-1.220 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.514 |
13.729 |
-1.215 |
C4H10O |
1-Butanol |
7.355 |
8.570 |
-1.215 |
CH3CH2COOH |
Propanoic Acid |
5.752 |
6.960 |
-1.208 |
C6H5NO2 |
Nitrobenzene |
11.059 |
12.259 |
-1.200 |
Cl2 |
Chlorine diatomic |
3.417 |
4.610 |
-1.193 |
Cl2 |
Chlorine diatomic |
3.417 |
4.610 |
-1.193 |
CH3CCCH3 |
2-Butyne |
6.294 |
7.480 |
-1.186 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.815 |
8.000 |
-1.186 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.866 |
8.049 |
-1.184 |
P |
Phosphorus atom |
2.448 |
3.630 |
-1.182 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.846 |
8.000 |
-1.154 |
C4H4S |
Thiophene |
7.856 |
9.010 |
-1.153 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.447 |
9.591 |
-1.143 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.749 |
7.880 |
-1.131 |
PF3 |
Phosphorus trifluoride |
3.300 |
4.414 |
-1.114 |
C4H8O2 |
Ethyl acetate |
7.508 |
8.620 |
-1.112 |
CH2CHCHO |
Acrolein |
5.270 |
6.379 |
-1.109 |
CH2CHCHO |
Acrolein |
5.271 |
6.379 |
-1.109 |
CH2CO |
Ketene |
3.294 |
4.400 |
-1.105 |
CH2CO |
Ketene |
3.295 |
4.400 |
-1.105 |
C12H10 |
biphenyl |
18.536 |
19.640 |
-1.104 |
CH3CH2CH2Br |
n-propyl bromide |
7.969 |
9.070 |
-1.101 |
C3H8O3 |
1,2,3-Propanetriol |
6.764 |
7.860 |
-1.096 |
C3H7ONO |
Propyl nitrite |
7.407 |
8.500 |
-1.093 |
C4H8O2 |
1,4-Dioxane |
7.342 |
8.430 |
-1.088 |
BrCN |
Cyanogen bromide |
4.740 |
5.824 |
-1.084 |
BrCN |
Cyanogen bromide |
4.740 |
5.824 |
-1.084 |
CH2CHCH3 |
Propene |
4.915 |
5.990 |
-1.075 |
CH2CHCH3 |
Propene |
4.915 |
5.990 |
-1.075 |
C4H2 |
Diacetylene |
5.743 |
6.811 |
-1.068 |
C4H2 |
Diacetylene |
5.743 |
6.811 |
-1.068 |
CH3CH2CHO |
Propanal |
5.283 |
6.350 |
-1.067 |
CH3CH2CHO |
Propanal |
5.283 |
6.350 |
-1.067 |
C2H5SC2H5 |
Diethyl sulfide |
9.484 |
10.549 |
-1.065 |
C3H6 |
Cyclopropane |
4.577 |
5.640 |
-1.063 |
C3H6 |
Cyclopropane |
4.577 |
5.640 |
-1.063 |
C2H2 |
Acetylene |
2.430 |
3.487 |
-1.057 |
C2H2 |
Acetylene |
2.430 |
3.487 |
-1.057 |
C2H6O2 |
1,2-Ethanediol |
4.656 |
5.710 |
-1.054 |
H2S |
Hydrogen sulfide |
2.600 |
3.631 |
-1.031 |
H2S |
Hydrogen sulfide |
2.600 |
3.631 |
-1.031 |
H2S |
Hydrogen sulfide |
2.600 |
3.631 |
-1.030 |
C3H7ONO |
Propyl nitrite |
7.488 |
8.500 |
-1.012 |
C2H4 |
Ethylene |
3.178 |
4.188 |
-1.010 |
C2H4 |
Ethylene |
3.178 |
4.188 |
-1.010 |
C2H4 |
Ethylene |
3.178 |
4.188 |
-1.010 |
OCS |
Carbonyl sulfide |
4.084 |
5.090 |
-1.006 |
CH3Br |
methyl bromide |
4.605 |
5.610 |
-1.005 |
CH3Br |
methyl bromide |
4.605 |
5.610 |
-1.005 |
OCS |
Carbonyl sulfide |
4.085 |
5.090 |
-1.005 |
N2H4 |
Hydrazine |
2.459 |
3.460 |
-1.002 |
N2H4 |
Hydrazine |
2.459 |
3.460 |
-1.002 |
SiH4 |
Silane |
3.776 |
4.777 |
-1.001 |
C2H5Br |
Ethyl bromide |
6.279 |
7.280 |
-1.001 |
SiH4 |
Silane |
3.780 |
4.777 |
-0.997 |
SiH4 |
Silane |
3.780 |
4.777 |
-0.997 |
CH3Cl |
Methyl chloride |
3.419 |
4.416 |
-0.997 |
CH3Cl |
Methyl chloride |
3.419 |
4.416 |
-0.997 |
CH3Cl |
Methyl chloride |
3.419 |
4.416 |
-0.997 |
BBr3 |
Boron tribromide |
10.354 |
11.351 |
-0.997 |
CH3COCH3 |
Acetone |
5.274 |
6.270 |
-0.996 |
CH3COCH3 |
Acetone |
5.274 |
6.270 |
-0.996 |
HCOOC2H5 |
Ethyl formate |
5.891 |
6.880 |
-0.989 |
CH3OCH3 |
Dimethyl ether |
4.171 |
5.160 |
-0.989 |
CH3OCH3 |
Dimethyl ether |
4.171 |
5.160 |
-0.988 |
C6H5CN |
phenyl cyanide |
10.992 |
11.981 |
-0.988 |
CH3COOCH3 |
methyl acetate |
5.827 |
6.811 |
-0.984 |
CH3CH2OH |
Ethanol |
4.132 |
5.112 |
-0.980 |
CH3CH2OH |
Ethanol |
4.132 |
5.112 |
-0.980 |
C2H5CN |
ethyl cyanide |
5.260 |
6.240 |
-0.980 |
C4H5N |
(E)-2-Butenenitrile |
7.222 |
8.201 |
-0.978 |
CF2Cl2 |
difluorodichloromethane |
5.395 |
6.370 |
-0.975 |
CF2Cl2 |
difluorodichloromethane |
5.396 |
6.370 |
-0.974 |
H2Se |
Hydrogen selenide |
3.800 |
4.770 |
-0.971 |
H2Se |
Hydrogen selenide |
3.800 |
4.770 |
-0.971 |
CH3COOH |
Acetic acid |
4.181 |
5.149 |
-0.968 |
CH3CONH2 |
Acetamide |
4.707 |
5.670 |
-0.962 |
C3H7OH |
1-Propanol |
5.714 |
6.670 |
-0.955 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.720 |
6.670 |
-0.950 |
C3H7OH |
1-Propanol |
5.722 |
6.670 |
-0.948 |
O3 |
Ozone |
2.133 |
3.079 |
-0.946 |
O3 |
Ozone |
2.133 |
3.079 |
-0.946 |
AsH3 |
Arsine |
4.554 |
5.468 |
-0.914 |
SeF6 |
Selenium hexafluoride |
4.414 |
5.320 |
-0.906 |
CH2FCl |
fluorochloromethane |
3.613 |
4.509 |
-0.896 |
CHONH2 |
formamide |
3.191 |
4.080 |
-0.888 |
CHONH2 |
formamide |
3.191 |
4.080 |
-0.888 |
CH3SH |
Methanethiol |
4.303 |
5.186 |
-0.883 |
CH3SH |
Methanethiol |
4.303 |
5.186 |
-0.883 |
CH3SH |
Methanethiol |
4.303 |
5.186 |
-0.883 |
C2N2 |
Cyanogen |
4.132 |
5.015 |
-0.882 |
C2N2 |
Cyanogen |
4.132 |
5.015 |
-0.882 |
CHONH2 |
formamide |
3.204 |
4.080 |
-0.876 |
CH3NO2 |
Methane, nitro- |
3.931 |
4.800 |
-0.869 |
C2H4O |
Ethylene oxide |
3.563 |
4.431 |
-0.867 |
C2H4O |
Ethylene oxide |
3.564 |
4.431 |
-0.867 |
C3H6O3 |
1,3,5-Trioxane |
6.158 |
7.020 |
-0.861 |
C3H6O3 |
1,3,5-Trioxane |
6.158 |
7.020 |
-0.861 |
CH2CCH2 |
allene |
4.832 |
5.690 |
-0.858 |
CH2CCH2 |
allene |
4.833 |
5.690 |
-0.857 |
CH3NO2 |
Methane, nitro- |
3.943 |
4.800 |
-0.857 |
CH3OCHO |
methyl formate |
4.217 |
5.050 |
-0.833 |
CF3Cl |
Methane, chlorotrifluoro- |
3.830 |
4.650 |
-0.820 |
CF3Cl |
Methane, chlorotrifluoro- |
3.831 |
4.650 |
-0.819 |
SO2 |
Sulfur dioxide |
3.068 |
3.882 |
-0.814 |
SO2 |
Sulfur dioxide |
3.068 |
3.882 |
-0.814 |
HCl |
Hydrogen chloride |
1.718 |
2.515 |
-0.797 |
HCl |
Hydrogen chloride |
1.718 |
2.515 |
-0.797 |
HCl |
Hydrogen chloride |
1.718 |
2.515 |
-0.797 |
SO3 |
Sulfur trioxide |
3.519 |
4.297 |
-0.778 |
SO3 |
Sulfur trioxide |
3.519 |
4.297 |
-0.778 |
PH3 |
Phosphine |
3.459 |
4.237 |
-0.777 |
PH3 |
Phosphine |
3.459 |
4.237 |
-0.777 |
PH3 |
Phosphine |
3.460 |
4.237 |
-0.777 |
CH3NHCH3 |
Dimethylamine |
4.672 |
5.447 |
-0.775 |
C3H5Cl |
1-Propene, 3-chloro- |
6.633 |
7.400 |
-0.768 |
B2H6 |
Diborane |
4.350 |
5.115 |
-0.765 |
B2H6 |
Diborane |
4.350 |
5.115 |
-0.765 |
B2H6 |
Diborane |
4.351 |
5.115 |
-0.764 |
C3H8 |
Propane |
5.161 |
5.921 |
-0.760 |
C3H8 |
Propane |
5.161 |
5.921 |
-0.760 |
C3H8 |
Propane |
5.161 |
5.921 |
-0.760 |
CH3NH2 |
methyl amine |
3.004 |
3.754 |
-0.749 |
CH3NH2 |
methyl amine |
3.004 |
3.754 |
-0.749 |
CH3NH2 |
methyl amine |
3.004 |
3.754 |
-0.749 |
N(CH3)3 |
Trimethylamine |
6.329 |
7.076 |
-0.747 |
NO2 |
Nitrogen dioxide |
2.187 |
2.910 |
-0.724 |
NO2 |
Nitrogen dioxide |
2.187 |
2.910 |
-0.724 |
NO2 |
Nitrogen dioxide |
2.187 |
2.910 |
-0.723 |
CF3Br |
Bromotrifluoromethane |
4.930 |
5.650 |
-0.720 |
CF3Br |
Bromotrifluoromethane |
4.930 |
5.650 |
-0.720 |
C2H6 |
Ethane |
3.512 |
4.226 |
-0.715 |
C3F8 |
perfluoropropane |
5.813 |
6.525 |
-0.712 |
NH3 |
Ammonia |
1.395 |
2.103 |
-0.708 |
NH3 |
Ammonia |
1.396 |
2.103 |
-0.707 |
NH3 |
Ammonia |
1.396 |
2.103 |
-0.707 |
CH3OH |
Methyl alcohol |
2.517 |
3.210 |
-0.693 |
CH3OH |
Methyl alcohol |
2.517 |
3.210 |
-0.693 |
CH3OH |
Methyl alcohol |
2.517 |
3.210 |
-0.693 |
HCOOH |
Formic acid |
2.631 |
3.319 |
-0.688 |
CHF2Cl |
difluorochloromethane |
3.756 |
4.440 |
-0.684 |
HCOOH |
Formic acid |
2.635 |
3.319 |
-0.684 |
HCOOH |
Formic acid |
2.635 |
3.319 |
-0.684 |
C2H6 |
Ethane |
3.560 |
4.226 |
-0.667 |
C2H6 |
Ethane |
3.560 |
4.226 |
-0.666 |
C2H6 |
Ethane |
3.560 |
4.226 |
-0.666 |
H2CO |
Formaldehyde |
2.110 |
2.770 |
-0.660 |
H2CO |
Formaldehyde |
2.110 |
2.770 |
-0.659 |
H2CO |
Formaldehyde |
2.110 |
2.770 |
-0.659 |
HCN |
Hydrogen cyanide |
1.935 |
2.593 |
-0.659 |
HCN |
Hydrogen cyanide |
1.935 |
2.593 |
-0.659 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.893 |
4.549 |
-0.657 |
N2O |
Nitrous oxide |
2.342 |
2.998 |
-0.656 |
HCN |
Hydrogen cyanide |
1.940 |
2.593 |
-0.653 |
HBr |
hydrogen bromide |
2.963 |
3.616 |
-0.653 |
HBr |
hydrogen bromide |
2.963 |
3.616 |
-0.653 |
Br2 |
Bromine diatomic |
5.786 |
6.431 |
-0.645 |
Br2 |
Bromine diatomic |
5.786 |
6.431 |
-0.645 |
HCOOH |
Formic acid |
2.680 |
3.319 |
-0.640 |
F2SO |
Thionyl Fluoride |
3.288 |
3.927 |
-0.638 |
CH3CN |
Acetonitrile |
3.641 |
4.280 |
-0.638 |
CH3CN |
Acetonitrile |
3.641 |
4.280 |
-0.638 |
CF3CHF2 |
pentafluoroethane |
3.992 |
4.623 |
-0.632 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.773 |
4.400 |
-0.626 |
N2O |
Nitrous oxide |
2.400 |
2.998 |
-0.598 |
N2O |
Nitrous oxide |
2.400 |
2.998 |
-0.598 |
SF6 |
Sulfur Hexafluoride |
3.894 |
4.490 |
-0.596 |
SF6 |
Sulfur Hexafluoride |
3.894 |
4.490 |
-0.596 |
C2F6 |
hexafluoroethane |
4.082 |
4.668 |
-0.586 |
H2O |
Water |
0.931 |
1.501 |
-0.570 |
H2O |
Water |
0.931 |
1.501 |
-0.570 |
CH2F2 |
Methane, difluoro- |
2.192 |
2.761 |
-0.568 |
NF3 |
Nitrogen trifluoride |
2.241 |
2.810 |
-0.568 |
NF3 |
Nitrogen trifluoride |
2.241 |
2.810 |
-0.568 |
CH2F2 |
Methane, difluoro- |
2.192 |
2.761 |
-0.568 |
CH3CHO |
Acetaldehyde |
3.731 |
4.278 |
-0.547 |
CH3CHO |
Acetaldehyde |
3.731 |
4.278 |
-0.547 |
C5H8 |
Spiropentane |
7.506 |
8.049 |
-0.543 |
CHF3 |
Methane, trifluoro- |
2.285 |
2.801 |
-0.516 |
CHF3 |
Methane, trifluoro- |
2.285 |
2.801 |
-0.516 |
C2H5F |
fluoroethane |
3.668 |
4.164 |
-0.496 |
GeF4 |
Germanium tetrafluoride |
3.555 |
4.050 |
-0.495 |
GeF4 |
Germanium tetrafluoride |
3.555 |
4.050 |
-0.494 |
CH4 |
Methane |
1.967 |
2.448 |
-0.481 |
CH4 |
Methane |
1.968 |
2.448 |
-0.480 |
CH4 |
Methane |
1.968 |
2.448 |
-0.480 |
CF4 |
Carbon tetrafluoride |
2.367 |
2.824 |
-0.458 |
CH3F |
Methyl fluoride |
2.088 |
2.540 |
-0.452 |
CH3F |
Methyl fluoride |
2.088 |
2.540 |
-0.452 |
CH3F |
Methyl fluoride |
2.088 |
2.540 |
-0.452 |
BF3 |
Borane, trifluoro- |
1.980 |
2.420 |
-0.440 |
CO2 |
Carbon dioxide |
2.068 |
2.507 |
-0.440 |
CO2 |
Carbon dioxide |
2.068 |
2.507 |
-0.440 |
CO2 |
Carbon dioxide |
2.068 |
2.507 |
-0.440 |
O2 |
Oxygen diatomic |
1.134 |
1.562 |
-0.428 |
C5H12 |
Butane, 2-methyl- |
8.354 |
8.770 |
-0.416 |
HD |
Deuterium hydride |
0.376 |
0.791 |
-0.414 |
SiF4 |
Silicon tetrafluoride |
2.907 |
3.319 |
-0.412 |
NO |
Nitric oxide |
1.287 |
1.698 |
-0.412 |
NO |
Nitric oxide |
1.287 |
1.698 |
-0.412 |
NO |
Nitric oxide |
1.287 |
1.698 |
-0.412 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.411 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.411 |
C3H2N2 |
Malononitrile |
5.381 |
5.790 |
-0.409 |
D2 |
Deuterium diatomic |
0.376 |
0.783 |
-0.407 |
CO |
Carbon monoxide |
1.553 |
1.953 |
-0.400 |
CO |
Carbon monoxide |
1.553 |
1.953 |
-0.400 |
O2 |
Oxygen diatomic |
1.192 |
1.562 |
-0.370 |
O2 |
Oxygen diatomic |
1.192 |
1.562 |
-0.370 |
O2 |
Oxygen diatomic |
1.192 |
1.562 |
-0.370 |
FCN |
Cyanogen fluoride |
2.189 |
2.550 |
-0.361 |
PF5 |
Phosphorus pentafluoride |
3.336 |
3.650 |
-0.314 |
PF5 |
Phosphorus pentafluoride |
3.336 |
3.650 |
-0.313 |
N2 |
Nitrogen diatomic |
1.407 |
1.710 |
-0.303 |
N2 |
Nitrogen diatomic |
1.407 |
1.710 |
-0.303 |
N2 |
Nitrogen diatomic |
1.407 |
1.710 |
-0.303 |
N2 |
Nitrogen diatomic |
1.407 |
1.710 |
-0.303 |
C3F6 |
hexafluoropropene |
5.546 |
5.838 |
-0.293 |
HF |
Hydrogen fluoride |
0.565 |
0.800 |
-0.235 |
HF |
Hydrogen fluoride |
0.565 |
0.800 |
-0.235 |
CO |
Carbon monoxide |
1.731 |
1.953 |
-0.222 |
F2 |
Fluorine diatomic |
0.962 |
1.160 |
-0.199 |
F2 |
Fluorine diatomic |
0.962 |
1.160 |
-0.199 |
H2+ |
Hydrogen cation |
0.310 |
0.469 |
-0.160 |
H2+ |
Hydrogen cation |
0.310 |
0.469 |
-0.160 |
B3N3H6 |
borazine |
7.897 |
8.000 |
-0.103 |
GeH4 |
Germane |
4.686 |
4.770 |
-0.084 |
GeH4 |
Germane |
4.687 |
4.770 |
-0.083 |
N2 |
Nitrogen diatomic |
2.005 |
1.710 |
0.295 |
C10H8 |
Azulene |
16.652 |
15.520 |
1.132 |
MgO |
magnesium oxide |
7.783 |
1.750 |
6.033 |
CaO |
Calcium monoxide |
11.228 |
2.841 |
8.387 |
CaO |
Calcium monoxide |
11.228 |
2.841 |
8.387 |