species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.174 |
|
|
C60 |
Buckminsterfullerene |
68.820 |
79.000 |
-10.180 |
SiH3Cl |
chlorosilane |
4.694 |
9.113 |
-4.419 |
CSe2 |
Carbon diselenide |
7.130 |
11.269 |
-4.140 |
ClF3 |
Chlorine trifluoride |
3.402 |
7.483 |
-4.082 |
BBr3 |
Boron tribromide |
7.385 |
11.351 |
-3.966 |
PBr3 |
Phosphorus tribromide |
10.416 |
14.380 |
-3.963 |
ClF3 |
Chlorine trifluoride |
3.575 |
7.483 |
-3.909 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.184 |
10.000 |
-3.816 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.246 |
10.000 |
-3.754 |
Br2 |
Bromine diatomic |
3.125 |
6.431 |
-3.306 |
C2H3Br |
vinyl bromide |
4.607 |
7.590 |
-2.983 |
BCl3 |
Borane, trichloro- |
5.752 |
8.700 |
-2.948 |
GeCl4 |
Germanium Tetrachloride |
9.552 |
12.490 |
-2.938 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.752 |
15.610 |
-2.857 |
AsCl3 |
Arsenous trichloride |
8.659 |
11.370 |
-2.711 |
Cl2CS |
Thiophosgene |
6.899 |
9.573 |
-2.674 |
HCCCl |
Chloroacetylene |
3.468 |
6.070 |
-2.601 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.918 |
8.401 |
-2.483 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.275 |
13.729 |
-2.455 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.462 |
17.886 |
-2.423 |
C5H11Cl |
Pentane, 1-chloro- |
9.583 |
12.000 |
-2.417 |
BrCN |
Cyanogen bromide |
3.417 |
5.824 |
-2.407 |
HBr |
hydrogen bromide |
1.232 |
3.616 |
-2.384 |
H2Se |
Hydrogen selenide |
2.434 |
4.770 |
-2.336 |
CF3Br |
Bromotrifluoromethane |
3.392 |
5.650 |
-2.258 |
PCl3 |
Phosphorus trichloride |
8.437 |
10.634 |
-2.197 |
Cl2 |
Chlorine diatomic |
2.428 |
4.610 |
-2.182 |
C6H5F |
Fluorobenzene |
8.044 |
10.200 |
-2.156 |
SiCl4 |
Silane, tetrachloro- |
9.183 |
11.269 |
-2.086 |
C5H12 |
Propane, 2,2-dimethyl- |
8.195 |
10.240 |
-2.045 |
As4 |
Arsenic tetramer |
15.319 |
17.293 |
-1.975 |
C6H12 |
hex-1-ene |
9.681 |
11.650 |
-1.970 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.559 |
6.499 |
-1.940 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.946 |
9.879 |
-1.934 |
BeH2 |
beryllium dihydride |
2.413 |
4.340 |
-1.927 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.593 |
6.499 |
-1.906 |
C6H10 |
1-Hexyne |
8.997 |
10.900 |
-1.903 |
C2H4S |
Thiirane |
5.045 |
6.910 |
-1.865 |
N2O4 |
Dinitrogen tetroxide |
4.676 |
6.495 |
-1.819 |
AsH3 |
Arsine |
3.694 |
5.468 |
-1.774 |
CH3CH2SH |
ethanethiol |
5.636 |
7.380 |
-1.743 |
C5H10 |
2-Pentene, (E)- |
8.112 |
9.839 |
-1.728 |
C5H12O |
Propane, 1-ethoxy- |
9.015 |
10.680 |
-1.665 |
Si2H6 |
disilane |
7.778 |
9.410 |
-1.631 |
C4H2 |
Diacetylene |
5.221 |
6.811 |
-1.589 |
C4H10O |
Methyl propyl ether |
7.315 |
8.860 |
-1.545 |
CH2FCl |
fluorochloromethane |
2.969 |
4.509 |
-1.540 |
OCS |
Carbonyl sulfide |
3.556 |
5.090 |
-1.534 |
C4H6O2 |
2,3-Butanedione |
6.678 |
8.201 |
-1.522 |
C4H6O2 |
2,3-Butanedione |
6.679 |
8.201 |
-1.522 |
H2S |
Hydrogen sulfide |
2.129 |
3.631 |
-1.502 |
C4H6O2 |
2,3-Butanedione |
6.704 |
8.201 |
-1.497 |
HCl |
Hydrogen chloride |
1.030 |
2.515 |
-1.485 |
CH2CHCH2CH3 |
1-Butene |
6.349 |
7.830 |
-1.481 |
CH3CCCH3 |
2-Butyne |
6.044 |
7.480 |
-1.437 |
C4H10O |
2-Butanol, (.+/-.)- |
7.134 |
8.570 |
-1.435 |
CHOCHCHCH3 |
2-Butenal |
7.086 |
8.500 |
-1.413 |
CH2CO |
Ketene |
2.999 |
4.400 |
-1.401 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.617 |
8.000 |
-1.383 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.220 |
9.591 |
-1.371 |
CH3CH2CH2CH3 |
Butane |
6.654 |
8.020 |
-1.366 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.552 |
7.880 |
-1.328 |
C4H8O2 |
Ethyl acetate |
7.302 |
8.620 |
-1.318 |
PF3 |
Phosphorus trifluoride |
3.103 |
4.414 |
-1.311 |
O3 |
Ozone |
1.811 |
3.079 |
-1.268 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.313 |
4.549 |
-1.236 |
C4H5N |
(E)-2-Butenenitrile |
6.990 |
8.201 |
-1.210 |
SiH4 |
Silane |
3.573 |
4.777 |
-1.205 |
CH2CCH2 |
allene |
4.492 |
5.690 |
-1.198 |
C2N2 |
Cyanogen |
3.843 |
5.015 |
-1.171 |
C3H7ONO |
Propyl nitrite |
7.341 |
8.500 |
-1.159 |
NH3 |
Ammonia |
0.952 |
2.103 |
-1.151 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.302 |
4.400 |
-1.098 |
C3H7ONO |
Propyl nitrite |
7.440 |
8.500 |
-1.060 |
GeF4 |
Germanium tetrafluoride |
2.995 |
4.050 |
-1.055 |
NO2 |
Nitrogen dioxide |
1.858 |
2.910 |
-1.052 |
C3F6 |
hexafluoropropene |
4.787 |
5.838 |
-1.052 |
PH3 |
Phosphine |
3.195 |
4.237 |
-1.042 |
C2H6O2S |
Dimethyl sulfone |
7.384 |
8.401 |
-1.016 |
SeF6 |
Selenium hexafluoride |
4.306 |
5.320 |
-1.014 |
GeH4 |
Germane |
3.798 |
4.770 |
-0.972 |
N2O |
Nitrous oxide |
2.070 |
2.998 |
-0.928 |
NF3 |
Nitrogen trifluoride |
1.923 |
2.810 |
-0.887 |
HCOOH |
Formic acid |
2.437 |
3.319 |
-0.882 |
HCN |
Hydrogen cyanide |
1.711 |
2.593 |
-0.882 |
C3H8 |
Propane |
5.046 |
5.921 |
-0.876 |
BF3 |
Borane, trifluoro- |
1.570 |
2.420 |
-0.850 |
B2H6 |
Diborane |
4.274 |
5.115 |
-0.841 |
H2O |
Water |
0.686 |
1.501 |
-0.815 |
HCOOH |
Formic acid |
2.504 |
3.319 |
-0.815 |
SO2 |
Sulfur dioxide |
3.115 |
3.882 |
-0.767 |
CH3F |
Methyl fluoride |
1.847 |
2.540 |
-0.693 |
O2 |
Oxygen diatomic |
0.895 |
1.562 |
-0.667 |
SiF4 |
Silicon tetrafluoride |
2.667 |
3.319 |
-0.652 |
FCN |
Cyanogen fluoride |
1.919 |
2.550 |
-0.631 |
F2 |
Fluorine diatomic |
0.552 |
1.160 |
-0.608 |
CO |
Carbon monoxide |
1.403 |
1.953 |
-0.551 |
P4 |
Phosphorus tetramer |
13.055 |
13.589 |
-0.533 |
F2SO |
Thionyl Fluoride |
3.395 |
3.927 |
-0.532 |
HF |
Hydrogen fluoride |
0.292 |
0.800 |
-0.509 |
N2 |
Nitrogen diatomic |
1.218 |
1.710 |
-0.492 |
B3N3H6 |
borazine |
7.584 |
8.000 |
-0.417 |
Ne |
Neon atom |
0.035 |
0.381 |
-0.346 |
PF5 |
Phosphorus pentafluoride |
3.370 |
3.650 |
-0.280 |
Be |
Beryllium atom |
5.358 |
5.600 |
-0.242 |
SF6 |
Sulfur Hexafluoride |
4.355 |
4.490 |
-0.135 |
SO3 |
Sulfur trioxide |
4.163 |
4.297 |
-0.134 |
MgO |
magnesium oxide |
6.376 |
1.750 |
4.626 |
CaO |
Calcium monoxide |
11.676 |
2.841 |
8.836 |