species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.195 |
|
|
ClF3 |
Chlorine trifluoride |
4.274 |
7.483 |
-3.209 |
ClF3 |
Chlorine trifluoride |
4.808 |
7.483 |
-2.676 |
SiH3Cl |
chlorosilane |
6.681 |
9.113 |
-2.432 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.348 |
10.000 |
-1.652 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.442 |
10.000 |
-1.558 |
BeH2 |
beryllium dihydride |
3.322 |
4.340 |
-1.018 |
CSe2 |
Carbon diselenide |
10.473 |
11.269 |
-0.797 |
CH2CHCHCH2 |
1,3-Butadiene |
8.201 |
8.881 |
-0.680 |
HCCCl |
Chloroacetylene |
5.583 |
6.070 |
-0.486 |
O3 |
Ozone |
2.677 |
3.079 |
-0.402 |
N2O4 |
Dinitrogen tetroxide |
6.117 |
6.495 |
-0.377 |
BCl3 |
Borane, trichloro- |
8.330 |
8.700 |
-0.370 |
PF3 |
Phosphorus trifluoride |
4.082 |
4.414 |
-0.333 |
C2H3Br |
vinyl bromide |
7.259 |
7.590 |
-0.331 |
BrCN |
Cyanogen bromide |
5.505 |
5.824 |
-0.318 |
Cl2 |
Chlorine diatomic |
4.366 |
4.610 |
-0.244 |
As4 |
Arsenic tetramer |
17.052 |
17.293 |
-0.241 |
HBr |
hydrogen bromide |
3.376 |
3.616 |
-0.239 |
CH3Br |
methyl bromide |
5.382 |
5.610 |
-0.228 |
PBr3 |
Phosphorus tribromide |
14.162 |
14.380 |
-0.218 |
H2Se |
Hydrogen selenide |
4.584 |
4.770 |
-0.186 |
NO2 |
Nitrogen dioxide |
2.739 |
2.910 |
-0.172 |
CH2Br2 |
dibromomethane |
8.510 |
8.680 |
-0.170 |
C2H4S |
Thiirane |
6.751 |
6.910 |
-0.158 |
Br2 |
Bromine diatomic |
6.274 |
6.431 |
-0.157 |
AsCl3 |
Arsenous trichloride |
11.251 |
11.370 |
-0.120 |
N2O |
Nitrous oxide |
2.885 |
2.998 |
-0.113 |
PCl3 |
Phosphorus trichloride |
10.528 |
10.634 |
-0.106 |
OCS |
Carbonyl sulfide |
5.005 |
5.090 |
-0.086 |
O2 |
Oxygen diatomic |
1.480 |
1.562 |
-0.082 |
AsH3 |
Arsine |
5.421 |
5.468 |
-0.047 |
F2 |
Fluorine diatomic |
1.113 |
1.160 |
-0.047 |
CH2CO |
Ketene |
4.357 |
4.400 |
-0.042 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.460 |
6.499 |
-0.040 |
Cl2CS |
Thiophosgene |
9.538 |
9.573 |
-0.035 |
HCN |
Hydrogen cyanide |
2.564 |
2.593 |
-0.029 |
HCl |
Hydrogen chloride |
2.490 |
2.515 |
-0.024 |
H2O |
Water |
1.480 |
1.501 |
-0.021 |
H2CO |
Formaldehyde |
2.765 |
2.770 |
-0.005 |
NF3 |
Nitrogen trifluoride |
2.806 |
2.810 |
-0.004 |
CH3Cl |
Methyl chloride |
4.414 |
4.416 |
-0.002 |
HF |
Hydrogen fluoride |
0.801 |
0.800 |
0.001 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.509 |
6.499 |
0.010 |
H2+ |
Hydrogen cation |
0.483 |
0.469 |
0.013 |
H2S |
Hydrogen sulfide |
3.660 |
3.631 |
0.029 |
CO |
Carbon monoxide |
1.983 |
1.953 |
0.030 |
BF3 |
Borane, trifluoro- |
2.488 |
2.420 |
0.068 |
SO2 |
Sulfur dioxide |
3.952 |
3.882 |
0.070 |
CH2FCl |
fluorochloromethane |
4.580 |
4.509 |
0.071 |
C2N2 |
Cyanogen |
5.088 |
5.015 |
0.073 |
CF3Br |
Bromotrifluoromethane |
5.724 |
5.650 |
0.073 |
N2 |
Nitrogen diatomic |
1.790 |
1.710 |
0.080 |
C5H12 |
Propane, 2,2-dimethyl- |
10.323 |
10.240 |
0.084 |
CH3SCH3 |
Dimethyl sulfide |
7.639 |
7.550 |
0.089 |
HD |
Deuterium hydride |
0.884 |
0.791 |
0.093 |
H2 |
Hydrogen diatomic |
0.884 |
0.787 |
0.096 |
D2 |
Deuterium diatomic |
0.884 |
0.783 |
0.101 |
CH3CH2CH2CN |
Butanenitrile |
8.509 |
8.400 |
0.109 |
NH3 |
Ammonia |
2.227 |
2.103 |
0.124 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.531 |
8.401 |
0.130 |
CH3F |
Methyl fluoride |
2.670 |
2.540 |
0.131 |
CH3CCH |
propyne |
5.695 |
5.550 |
0.145 |
CH3OH |
Methyl alcohol |
3.358 |
3.210 |
0.148 |
HCOOH |
Formic acid |
3.493 |
3.319 |
0.174 |
P4 |
Phosphorus tetramer |
13.766 |
13.589 |
0.177 |
C5H10 |
Cyclopentane |
9.347 |
9.170 |
0.177 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.753 |
4.549 |
0.204 |
FCN |
Cyanogen fluoride |
2.758 |
2.550 |
0.208 |
C2H6O2S |
Dimethyl sulfone |
8.629 |
8.401 |
0.228 |
C2H5Br |
Ethyl bromide |
7.517 |
7.280 |
0.236 |
GeCl4 |
Germanium Tetrachloride |
12.733 |
12.490 |
0.243 |
SO3 |
Sulfur trioxide |
4.545 |
4.297 |
0.248 |
CH3CH2SH |
ethanethiol |
7.629 |
7.380 |
0.250 |
CF3CHF2 |
pentafluoroethane |
4.877 |
4.623 |
0.253 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.655 |
4.400 |
0.256 |
C5H8O |
Cyclopentanone |
9.506 |
9.250 |
0.256 |
CH3CH2COOH |
Propanoic Acid |
7.220 |
6.960 |
0.260 |
B2H6 |
Diborane |
5.376 |
5.115 |
0.261 |
GeF4 |
Germanium tetrafluoride |
4.326 |
4.050 |
0.276 |
BBr3 |
Boron tribromide |
11.628 |
11.351 |
0.277 |
HCOOH |
Formic acid |
3.603 |
3.319 |
0.284 |
SeF6 |
Selenium hexafluoride |
5.606 |
5.320 |
0.286 |
CH2ClCH2OH |
2-Chloroethanol |
7.167 |
6.880 |
0.287 |
F2SO |
Thionyl Fluoride |
4.216 |
3.927 |
0.289 |
CHCCH2CH3 |
1-Butyne |
7.701 |
7.410 |
0.291 |
C2H6 |
Ethane |
4.517 |
4.226 |
0.291 |
CH3CH2SH |
ethanethiol |
7.684 |
7.380 |
0.304 |
CHONH2 |
formamide |
4.389 |
4.080 |
0.310 |
CH3CN |
Acetonitrile |
4.590 |
4.280 |
0.310 |
CHONH2 |
formamide |
4.391 |
4.080 |
0.311 |
C2H6 |
Ethane |
4.538 |
4.226 |
0.311 |
NH2CH2CH2CH3 |
1-Propanamine |
8.021 |
7.700 |
0.322 |
C6H5F |
Fluorobenzene |
10.526 |
10.200 |
0.326 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.328 |
8.000 |
0.327 |
C4H5N |
Pyrrole |
8.304 |
7.940 |
0.365 |
SiF4 |
Silicon tetrafluoride |
3.687 |
3.319 |
0.367 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.424 |
8.049 |
0.375 |
SiH4 |
Silane |
5.175 |
4.777 |
0.397 |
SF6 |
Sulfur Hexafluoride |
4.896 |
4.490 |
0.406 |
CH3CH2CH2CH3 |
Butane |
8.427 |
8.020 |
0.407 |
C3H4N2 |
1H-Imidazole |
7.506 |
7.090 |
0.416 |
CH3SH |
Methanethiol |
5.603 |
5.186 |
0.416 |
C5H10 |
2-Pentene, (E)- |
10.266 |
9.839 |
0.426 |
C4H6O2 |
2,3-Butanedione |
8.632 |
8.201 |
0.432 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.446 |
8.000 |
0.446 |
C5H11Cl |
Pentane, 1-chloro- |
12.447 |
12.000 |
0.447 |
C4H10O |
Methyl propyl ether |
9.316 |
8.860 |
0.456 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.365 |
9.879 |
0.485 |
CH2CHCH2CH3 |
1-Butene |
8.317 |
7.830 |
0.487 |
PH3 |
Phosphine |
4.737 |
4.237 |
0.500 |
SiCl4 |
Silane, tetrachloro- |
11.805 |
11.269 |
0.536 |
CH3CCCH3 |
2-Butyne |
8.021 |
7.480 |
0.541 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.440 |
7.880 |
0.559 |
C3H8 |
Propane |
6.482 |
5.921 |
0.560 |
CH3CHO |
Acetaldehyde |
4.839 |
4.278 |
0.561 |
CH2CCH2 |
allene |
6.256 |
5.690 |
0.566 |
C4H10O |
2-Butanol, (.+/-.)- |
9.136 |
8.570 |
0.566 |
CHOCHCHCH3 |
2-Butenal |
9.070 |
8.500 |
0.570 |
PF5 |
Phosphorus pentafluoride |
4.223 |
3.650 |
0.573 |
C3H7ONO |
Propyl nitrite |
9.092 |
8.500 |
0.593 |
C4H10O |
1-Butanol |
9.174 |
8.570 |
0.605 |
Si2H6 |
disilane |
10.045 |
9.410 |
0.635 |
C4H8O2 |
Ethyl acetate |
9.257 |
8.620 |
0.637 |
C3H6O3 |
1,3,5-Trioxane |
7.675 |
7.020 |
0.655 |
C5H12O |
Propane, 1-ethoxy- |
11.336 |
10.680 |
0.657 |
C6H12 |
hex-1-ene |
12.320 |
11.650 |
0.670 |
C4H5N |
(E)-2-Butenenitrile |
8.900 |
8.201 |
0.699 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
10.292 |
9.591 |
0.701 |
Be |
Beryllium atom |
6.374 |
5.600 |
0.774 |
GeH4 |
Germane |
5.574 |
4.770 |
0.804 |
C3F6 |
hexafluoropropene |
6.661 |
5.838 |
0.822 |
C4H2 |
Diacetylene |
7.635 |
6.811 |
0.824 |
C4H2 |
Diacetylene |
7.636 |
6.811 |
0.825 |
C6H10 |
1-Hexyne |
11.734 |
10.900 |
0.833 |
C10H8 |
naphthalene |
18.280 |
17.400 |
0.880 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.119 |
17.886 |
1.233 |
C10H22 |
Decane |
20.389 |
19.100 |
1.289 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.082 |
13.729 |
1.353 |
B3N3H6 |
borazine |
9.767 |
8.000 |
1.767 |
C10H8 |
Azulene |
19.797 |
15.520 |
4.277 |
MgO |
magnesium oxide |
7.596 |
1.750 |
5.846 |