species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.704 |
|
|
C60 |
Buckminsterfullerene |
65.567 |
79.000 |
-13.432 |
C16H10 |
Pyrene |
24.026 |
29.720 |
-5.694 |
SiH3Cl |
chlorosilane |
4.486 |
9.113 |
-4.627 |
C24H12 |
Coronene |
37.882 |
42.499 |
-4.617 |
TiCl4 |
Titanium tetrachloride |
10.487 |
15.001 |
-4.513 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.983 |
10.000 |
-4.017 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.042 |
10.000 |
-3.958 |
CH2Br2 |
dibromomethane |
4.726 |
8.680 |
-3.954 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.060 |
15.610 |
-3.550 |
Br2 |
Bromine diatomic |
2.956 |
6.431 |
-3.475 |
C10H22 |
Decane |
15.750 |
19.100 |
-3.349 |
BCl3 |
Borane, trichloro- |
5.421 |
8.700 |
-3.279 |
C2H3Br |
vinyl bromide |
4.345 |
7.590 |
-3.245 |
C9H20 |
Nonane |
14.156 |
17.370 |
-3.214 |
CH2CHCHCH2 |
1,3-Butadiene |
5.684 |
8.881 |
-3.196 |
As4 |
Arsenic tetramer |
14.148 |
17.293 |
-3.145 |
GeCl4 |
Germanium Tetrachloride |
9.433 |
12.490 |
-3.057 |
C5H11Cl |
Pentane, 1-chloro- |
9.130 |
12.000 |
-2.870 |
C6H15N |
triethylamine |
10.539 |
13.380 |
-2.841 |
SiCl4 |
Silane, tetrachloro- |
8.553 |
11.269 |
-2.716 |
BrCN |
Cyanogen bromide |
3.108 |
5.824 |
-2.715 |
C6H5F |
Fluorobenzene |
7.543 |
10.200 |
-2.657 |
CH3Br |
methyl bromide |
2.959 |
5.610 |
-2.651 |
C2H5Br |
Ethyl bromide |
4.669 |
7.280 |
-2.611 |
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 |
HBr |
hydrogen bromide |
1.165 |
3.616 |
-2.450 |
PCl3 |
Phosphorus trichloride |
8.203 |
10.634 |
-2.431 |
H2Se |
Hydrogen selenide |
2.349 |
4.770 |
-2.422 |
C4H5N |
Pyrrole |
5.521 |
7.940 |
-2.418 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.483 |
9.879 |
-2.396 |
C6H10 |
1-Hexyne |
8.511 |
10.900 |
-2.389 |
CH3SCH3 |
Dimethyl sulfide |
5.336 |
7.550 |
-2.214 |
C3H7OC3H7 |
di-n-propyl ether |
10.028 |
12.219 |
-2.191 |
C5H10 |
2-Pentene, (E)- |
7.671 |
9.839 |
-2.168 |
C2H4S |
Thiirane |
4.775 |
6.910 |
-2.135 |
CH3CH2CH2CN |
Butanenitrile |
6.268 |
8.400 |
-2.132 |
C5H12O |
Propane, 1-ethoxy- |
8.566 |
10.680 |
-2.114 |
CH3CH2SH |
ethanethiol |
5.268 |
7.380 |
-2.112 |
CHCCH2CH3 |
1-Butyne |
5.304 |
7.410 |
-2.106 |
C3H7OC3H7 |
di-n-propyl ether |
10.127 |
12.219 |
-2.092 |
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 |
C3H4N2 |
1H-Imidazole |
5.016 |
7.090 |
-2.074 |
C5H8O |
Cyclopentanone |
7.211 |
9.250 |
-2.039 |
C4H6O2 |
2,3-Butanedione |
6.180 |
8.201 |
-2.020 |
NH2CH2CH2CH3 |
1-Propanamine |
5.689 |
7.700 |
-2.011 |
C5H10 |
Cyclopentane |
7.190 |
9.170 |
-1.980 |
C4H2 |
Diacetylene |
4.841 |
6.811 |
-1.970 |
CHOCHCHCH3 |
2-Butenal |
6.563 |
8.500 |
-1.937 |
C4H10O |
Methyl propyl ether |
6.939 |
8.860 |
-1.921 |
C4H6O2 |
2,3-Butanedione |
6.280 |
8.201 |
-1.921 |
C4H6O2 |
2,3-Butanedione |
6.282 |
8.201 |
-1.919 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.689 |
9.591 |
-1.902 |
OCS |
Carbonyl sulfide |
3.213 |
5.090 |
-1.877 |
BeH2 |
beryllium dihydride |
2.481 |
4.340 |
-1.859 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.198 |
8.049 |
-1.851 |
Si2H6 |
disilane |
7.562 |
9.410 |
-1.848 |
CH2CHCH2CH3 |
1-Butene |
5.986 |
7.830 |
-1.844 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.160 |
8.000 |
-1.841 |
CH3CH2COOH |
Propanoic Acid |
5.124 |
6.960 |
-1.836 |
CH3CCH |
propyne |
3.721 |
5.550 |
-1.829 |
C4H10O |
2-Butanol, (.+/-.)- |
6.757 |
8.570 |
-1.813 |
PF3 |
Phosphorus trifluoride |
2.648 |
4.414 |
-1.767 |
CH3CCCH3 |
2-Butyne |
5.715 |
7.480 |
-1.766 |
C4H8O2 |
Ethyl acetate |
6.855 |
8.620 |
-1.765 |
C4H10O |
1-Butanol |
6.822 |
8.570 |
-1.748 |
CH3Cl |
Methyl chloride |
2.681 |
4.416 |
-1.734 |
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 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.192 |
7.880 |
-1.688 |
AsH3 |
Arsine |
3.782 |
5.468 |
-1.686 |
CF3CHF2 |
pentafluoroethane |
2.947 |
4.623 |
-1.676 |
H2S |
Hydrogen sulfide |
1.961 |
3.631 |
-1.670 |
CH2FCl |
fluorochloromethane |
2.844 |
4.509 |
-1.666 |
C3H7ONO |
Propyl nitrite |
6.844 |
8.500 |
-1.656 |
C2H6O2S |
Dimethyl sulfone |
6.763 |
8.401 |
-1.638 |
C2N2 |
Cyanogen |
3.417 |
5.015 |
-1.598 |
C3F6 |
hexafluoropropene |
4.244 |
5.838 |
-1.594 |
HCl |
Hydrogen chloride |
0.945 |
2.515 |
-1.570 |
Xe |
Xenon atom |
2.449 |
4.005 |
-1.556 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.012 |
4.549 |
-1.537 |
CH3SH |
Methanethiol |
3.651 |
5.186 |
-1.536 |
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 |
CHONH2 |
formamide |
2.641 |
4.080 |
-1.439 |
CHONH2 |
formamide |
2.641 |
4.080 |
-1.439 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.005 |
4.400 |
-1.394 |
SiH4 |
Silane |
3.439 |
4.777 |
-1.339 |
NO2 |
Nitrogen dioxide |
1.588 |
2.910 |
-1.323 |
GeF4 |
Germanium tetrafluoride |
2.789 |
4.050 |
-1.261 |
N2O |
Nitrous oxide |
1.753 |
2.998 |
-1.245 |
SO2 |
Sulfur dioxide |
2.652 |
3.882 |
-1.231 |
NH3 |
Ammonia |
0.923 |
2.103 |
-1.179 |
PH3 |
Phosphine |
3.076 |
4.237 |
-1.161 |
HCOOH |
Formic acid |
2.171 |
3.319 |
-1.149 |
C3H8 |
Propane |
4.775 |
5.921 |
-1.147 |
SF6 |
Sulfur Hexafluoride |
3.346 |
4.490 |
-1.144 |
CH3CN |
Acetonitrile |
3.156 |
4.280 |
-1.124 |
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 |
SiF4 |
Silicon tetrafluoride |
2.259 |
3.319 |
-1.061 |
C2H6 |
Ethane |
3.181 |
4.226 |
-1.045 |
H2CO |
Formaldehyde |
1.770 |
2.770 |
-0.999 |
BF3 |
Borane, trifluoro- |
1.422 |
2.420 |
-0.998 |
PF5 |
Phosphorus pentafluoride |
2.661 |
3.650 |
-0.989 |
CH3OH |
Methyl alcohol |
2.224 |
3.210 |
-0.985 |
B2H6 |
Diborane |
4.145 |
5.115 |
-0.970 |
C2H6 |
Ethane |
3.259 |
4.226 |
-0.967 |
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 |
SO3 |
Sulfur trioxide |
3.483 |
4.297 |
-0.814 |
O2 |
Oxygen diatomic |
0.768 |
1.562 |
-0.794 |
CH3F |
Methyl fluoride |
1.759 |
2.540 |
-0.781 |
P4 |
Phosphorus tetramer |
12.823 |
13.589 |
-0.766 |
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 |
C10H8 |
Azulene |
15.069 |
15.520 |
-0.451 |
Be |
Beryllium atom |
5.897 |
5.600 |
0.297 |
MgO |
magnesium oxide |
6.518 |
1.750 |
4.768 |
CaO |
Calcium monoxide |
11.535 |
2.841 |
8.695 |