species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.704 |
|
|
C60 |
Buckminsterfullerene |
65.567 |
79.000 |
-13.432 |
ClF3 |
Chlorine trifluoride |
2.562 |
7.483 |
-4.922 |
SiH3Cl |
chlorosilane |
4.479 |
9.113 |
-4.634 |
ClF3 |
Chlorine trifluoride |
2.915 |
7.483 |
-4.568 |
PBr3 |
Phosphorus tribromide |
10.088 |
14.380 |
-4.292 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.983 |
10.000 |
-4.017 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.042 |
10.000 |
-3.958 |
TiCl4 |
Titanium tetrachloride |
11.044 |
15.001 |
-3.957 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.127 |
17.886 |
-3.759 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.060 |
15.610 |
-3.550 |
CSe2 |
Carbon diselenide |
7.782 |
11.269 |
-3.488 |
PCl3 |
Phosphorus trichloride |
7.377 |
10.634 |
-3.257 |
As4 |
Arsenic tetramer |
14.148 |
17.293 |
-3.145 |
AsCl3 |
Arsenous trichloride |
8.234 |
11.370 |
-3.136 |
SiCl4 |
Silane, tetrachloro- |
8.161 |
11.269 |
-3.109 |
GeCl4 |
Germanium Tetrachloride |
9.433 |
12.490 |
-3.057 |
BBr3 |
Boron tribromide |
8.379 |
11.351 |
-2.972 |
CH2Br2 |
dibromomethane |
5.728 |
8.680 |
-2.952 |
C5H11Cl |
Pentane, 1-chloro- |
9.211 |
12.000 |
-2.789 |
BCl3 |
Borane, trichloro- |
5.938 |
8.700 |
-2.762 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.979 |
13.729 |
-2.750 |
Cl2CS |
Thiophosgene |
6.842 |
9.573 |
-2.731 |
C2H3Br |
vinyl bromide |
4.913 |
7.590 |
-2.677 |
C6H5F |
Fluorobenzene |
7.543 |
10.200 |
-2.657 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.766 |
8.401 |
-2.634 |
HCCCl |
Chloroacetylene |
3.447 |
6.070 |
-2.623 |
C5H12 |
Propane, 2,2-dimethyl- |
7.726 |
10.240 |
-2.513 |
C6H12 |
hex-1-ene |
9.172 |
11.650 |
-2.479 |
N2O4 |
Dinitrogen tetroxide |
4.033 |
6.495 |
-2.462 |
C2H6O2S |
Dimethyl sulfone |
5.960 |
8.401 |
-2.440 |
P4 |
Phosphorus tetramer |
11.153 |
13.589 |
-2.436 |
C4H5N |
Pyrrole |
5.521 |
7.940 |
-2.418 |
Br2 |
Bromine diatomic |
4.025 |
6.431 |
-2.406 |
C6H10 |
1-Hexyne |
8.511 |
10.900 |
-2.389 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.571 |
9.879 |
-2.309 |
C5H10 |
2-Pentene, (E)- |
7.671 |
9.839 |
-2.168 |
C2H4S |
Thiirane |
4.778 |
6.910 |
-2.132 |
BrCN |
Cyanogen bromide |
3.695 |
5.824 |
-2.129 |
CH3CH2SH |
ethanethiol |
5.264 |
7.380 |
-2.115 |
C5H12O |
Propane, 1-ethoxy- |
8.566 |
10.680 |
-2.114 |
CF3Br |
Bromotrifluoromethane |
3.558 |
5.650 |
-2.092 |
Cl2 |
Chlorine diatomic |
2.523 |
4.610 |
-2.087 |
CH3CH2SH |
ethanethiol |
5.304 |
7.380 |
-2.075 |
C2H5Br |
Ethyl bromide |
5.207 |
7.280 |
-2.074 |
CH3Br |
methyl bromide |
3.550 |
5.610 |
-2.060 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.454 |
6.499 |
-2.045 |
C4H6O2 |
2,3-Butanedione |
6.180 |
8.201 |
-2.020 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.486 |
6.499 |
-2.014 |
C5H10 |
Cyclopentane |
7.190 |
9.170 |
-1.980 |
Si2H6 |
disilane |
7.439 |
9.410 |
-1.970 |
C4H2 |
Diacetylene |
4.841 |
6.811 |
-1.970 |
SeF6 |
Selenium hexafluoride |
3.365 |
5.320 |
-1.955 |
CHOCHCHCH3 |
2-Butenal |
6.563 |
8.500 |
-1.937 |
SF6 |
Sulfur Hexafluoride |
2.566 |
4.490 |
-1.924 |
H2Se |
Hydrogen selenide |
2.846 |
4.770 |
-1.924 |
C4H10O |
Methyl propyl ether |
6.939 |
8.860 |
-1.921 |
C4H6O2 |
2,3-Butanedione |
6.280 |
8.201 |
-1.920 |
PF3 |
Phosphorus trifluoride |
2.495 |
4.414 |
-1.919 |
C4H6O2 |
2,3-Butanedione |
6.282 |
8.201 |
-1.919 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.689 |
9.591 |
-1.902 |
BeH2 |
beryllium dihydride |
2.481 |
4.340 |
-1.859 |
CH2CHCH2CH3 |
1-Butene |
5.986 |
7.830 |
-1.844 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.160 |
8.000 |
-1.841 |
CH3CCH |
propyne |
3.721 |
5.550 |
-1.829 |
C4H10O |
2-Butanol, (.+/-.)- |
6.757 |
8.570 |
-1.813 |
CH3CCCH3 |
2-Butyne |
5.715 |
7.480 |
-1.766 |
C4H8O2 |
Ethyl acetate |
6.855 |
8.620 |
-1.765 |
OCS |
Carbonyl sulfide |
3.338 |
5.090 |
-1.753 |
C4H5N |
(E)-2-Butenenitrile |
6.478 |
8.201 |
-1.723 |
CH3CH2CH2CH3 |
Butane |
6.304 |
8.020 |
-1.716 |
CH2CO |
Ketene |
2.707 |
4.400 |
-1.693 |
HBr |
hydrogen bromide |
1.924 |
3.616 |
-1.692 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.192 |
7.880 |
-1.688 |
AsH3 |
Arsine |
3.782 |
5.468 |
-1.686 |
C3H7ONO |
Propyl nitrite |
6.844 |
8.500 |
-1.656 |
C2N2 |
Cyanogen |
3.417 |
5.015 |
-1.598 |
C3F6 |
hexafluoropropene |
4.244 |
5.838 |
-1.594 |
CH3Cl |
Methyl chloride |
2.835 |
4.416 |
-1.581 |
H2S |
Hydrogen sulfide |
2.052 |
3.631 |
-1.578 |
Xe |
Xenon atom |
2.449 |
4.005 |
-1.556 |
CH2FCl |
fluorochloromethane |
2.959 |
4.509 |
-1.550 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.012 |
4.549 |
-1.537 |
C3H7ONO |
Propyl nitrite |
7.005 |
8.500 |
-1.495 |
CH2CCH2 |
allene |
4.206 |
5.690 |
-1.484 |
C3H6O3 |
1,3,5-Trioxane |
5.537 |
7.020 |
-1.482 |
O3 |
Ozone |
1.607 |
3.079 |
-1.472 |
SO2 |
Sulfur dioxide |
2.447 |
3.882 |
-1.435 |
F2SO |
Thionyl Fluoride |
2.520 |
3.927 |
-1.407 |
SO3 |
Sulfur trioxide |
2.891 |
4.297 |
-1.406 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.005 |
4.400 |
-1.394 |
SiH4 |
Silane |
3.403 |
4.777 |
-1.374 |
PF5 |
Phosphorus pentafluoride |
2.291 |
3.650 |
-1.359 |
NO2 |
Nitrogen dioxide |
1.588 |
2.910 |
-1.323 |
HCl |
Hydrogen chloride |
1.200 |
2.515 |
-1.315 |
GeF4 |
Germanium tetrafluoride |
2.789 |
4.050 |
-1.261 |
SiF4 |
Silicon tetrafluoride |
2.070 |
3.319 |
-1.249 |
N2O |
Nitrous oxide |
1.753 |
2.998 |
-1.245 |
PH3 |
Phosphine |
3.013 |
4.237 |
-1.223 |
NH3 |
Ammonia |
0.923 |
2.103 |
-1.179 |
HCOOH |
Formic acid |
2.171 |
3.319 |
-1.149 |
C3H8 |
Propane |
4.775 |
5.921 |
-1.147 |
NF3 |
Nitrogen trifluoride |
1.701 |
2.810 |
-1.109 |
HCOOH |
Formic acid |
2.223 |
3.319 |
-1.096 |
HCN |
Hydrogen cyanide |
1.532 |
2.593 |
-1.061 |
H2CO |
Formaldehyde |
1.770 |
2.770 |
-0.999 |
BF3 |
Borane, trifluoro- |
1.422 |
2.420 |
-0.998 |
B2H6 |
Diborane |
4.145 |
5.115 |
-0.970 |
CH3CHO |
Acetaldehyde |
3.321 |
4.278 |
-0.957 |
H2O |
Water |
0.640 |
1.501 |
-0.861 |
FCN |
Cyanogen fluoride |
1.690 |
2.550 |
-0.860 |
O2 |
Oxygen diatomic |
0.768 |
1.562 |
-0.794 |
CH3F |
Methyl fluoride |
1.759 |
2.540 |
-0.781 |
GeH4 |
Germane |
4.042 |
4.770 |
-0.728 |
F2 |
Fluorine diatomic |
0.451 |
1.160 |
-0.709 |
CO |
Carbon monoxide |
1.260 |
1.953 |
-0.693 |
N2 |
Nitrogen diatomic |
1.029 |
1.710 |
-0.681 |
B3N3H6 |
borazine |
7.345 |
8.000 |
-0.656 |
HF |
Hydrogen fluoride |
0.261 |
0.800 |
-0.539 |
Be |
Beryllium atom |
5.897 |
5.600 |
0.297 |
MgO |
magnesium oxide |
6.446 |
1.750 |
4.696 |
CaO |
Calcium monoxide |
11.260 |
2.841 |
8.419 |