species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.486 |
|
|
C60 |
Buckminsterfullerene |
63.996 |
79.000 |
-15.004 |
C16H10 |
Pyrene |
23.312 |
29.720 |
-6.408 |
C24H12 |
Coronene |
36.442 |
42.499 |
-6.057 |
C14H10 |
Anthracene |
21.172 |
26.700 |
-5.528 |
SiH3Cl |
chlorosilane |
4.276 |
9.113 |
-4.838 |
CH2Br2 |
dibromomethane |
4.720 |
8.680 |
-3.960 |
C10H8 |
naphthalene |
13.495 |
17.400 |
-3.905 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.745 |
15.610 |
-3.865 |
C10H22 |
Decane |
15.375 |
19.100 |
-3.725 |
C9H20 |
Nonane |
13.820 |
17.370 |
-3.551 |
HI |
Hydrogen iodide |
1.914 |
5.453 |
-3.539 |
N2 |
Nitrogen diatomic |
-1.807 |
1.710 |
-3.517 |
CH3I |
methyl iodide |
3.876 |
7.325 |
-3.449 |
C5H12O |
1-Pentanol |
8.156 |
11.581 |
-3.425 |
C6H5CHCH2 |
Styrene |
11.005 |
14.409 |
-3.404 |
C6H5CHO |
benzaldehyde |
9.408 |
12.800 |
-3.392 |
CH2CHCHCH2 |
1,3-Butadiene |
5.543 |
8.881 |
-3.338 |
Br2 |
Bromine diatomic |
3.135 |
6.431 |
-3.296 |
C6H5OCH3 |
Anisole |
9.814 |
13.100 |
-3.286 |
C6H15N |
triethylamine |
10.160 |
13.380 |
-3.220 |
BCl3 |
Borane, trichloro- |
5.766 |
8.700 |
-2.934 |
C6H5NH2 |
aniline |
8.654 |
11.581 |
-2.927 |
C8H18 |
Octane |
12.314 |
15.239 |
-2.926 |
As4 |
Arsenic tetramer |
14.386 |
17.293 |
-2.907 |
CH2CHCHCH2 |
1,3-Butadiene |
5.994 |
8.881 |
-2.887 |
C6H5OH |
phenol |
8.033 |
10.909 |
-2.876 |
CCl4 |
Carbon tetrachloride |
7.129 |
10.002 |
-2.874 |
CS2 |
Carbon disulfide |
5.909 |
8.749 |
-2.840 |
C6H5F |
Fluorobenzene |
7.399 |
10.200 |
-2.801 |
BrCN |
Cyanogen bromide |
3.029 |
5.824 |
-2.794 |
C6H4O2 |
parabenzoquinone |
8.438 |
11.229 |
-2.791 |
C6H5CH3 |
toluene |
9.129 |
11.861 |
-2.732 |
C6H12 |
hex-1-ene |
8.940 |
11.650 |
-2.710 |
C6H5NO2 |
Nitrobenzene |
9.559 |
12.259 |
-2.700 |
C5H5N |
Pyridine |
6.804 |
9.493 |
-2.689 |
C5H12 |
Propane, 2,2-dimethyl- |
7.555 |
10.240 |
-2.684 |
C10H16 |
adamantane |
13.301 |
15.930 |
-2.629 |
CH3Br |
methyl bromide |
2.986 |
5.610 |
-2.624 |
C7H16 |
heptane |
10.762 |
13.371 |
-2.609 |
C6H10 |
1-Hexyne |
8.301 |
10.900 |
-2.600 |
C6H6 |
Benzene |
7.361 |
9.959 |
-2.598 |
C3H7OC3H7 |
di-n-propyl ether |
9.695 |
12.219 |
-2.524 |
CHCl3 |
Chloroform |
5.609 |
8.129 |
-2.520 |
CH2Cl2 |
Methylene chloride |
4.148 |
6.659 |
-2.512 |
C4H5N |
Pyrrole |
5.436 |
7.940 |
-2.504 |
C6H12 |
Cyclohexane |
8.500 |
11.000 |
-2.500 |
C3F8 |
perfluoropropane |
4.054 |
6.525 |
-2.471 |
C6H10O |
cyclohexanone |
8.602 |
11.061 |
-2.459 |
HBr |
hydrogen bromide |
1.157 |
3.616 |
-2.459 |
C6H5CN |
phenyl cyanide |
9.534 |
11.981 |
-2.446 |
H2Se |
Hydrogen selenide |
2.329 |
4.770 |
-2.441 |
C5H10O |
3-Pentanone |
7.497 |
9.930 |
-2.433 |
C6H14 |
Hexane |
9.219 |
11.630 |
-2.410 |
C3H7OC3H7 |
di-n-propyl ether |
9.823 |
12.219 |
-2.397 |
C6H12 |
Cyclohexane |
8.614 |
11.000 |
-2.386 |
C5H10 |
2-Pentene, (E)- |
7.464 |
9.839 |
-2.375 |
N2O4 |
Dinitrogen tetroxide |
4.125 |
6.495 |
-2.370 |
CH2CHCH2CH2CH3 |
1-pentene |
7.285 |
9.650 |
-2.365 |
C5H12O |
Propane, 1-ethoxy- |
8.330 |
10.680 |
-2.349 |
C5H10O |
2-Pentanone |
7.581 |
9.930 |
-2.348 |
C2H8N2 |
Ethylenediamine |
4.863 |
7.200 |
-2.338 |
C3H4N2 |
1H-Pyrazole |
4.913 |
7.230 |
-2.317 |
C4H4O |
Furan |
4.916 |
7.230 |
-2.314 |
CH3SCH3 |
Dimethyl sulfide |
5.239 |
7.550 |
-2.311 |
CH3CH2CH2CN |
Butanenitrile |
6.104 |
8.400 |
-2.296 |
C5H11N |
Piperidine |
8.052 |
10.320 |
-2.267 |
CHCCH2CH3 |
1-Butyne |
5.158 |
7.410 |
-2.252 |
C4H6O2 |
2,3-Butanedione |
5.975 |
8.201 |
-2.225 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.754 |
7.969 |
-2.215 |
C3H4N2 |
1H-Imidazole |
4.878 |
7.090 |
-2.212 |
C5H8O |
Cyclopentanone |
7.040 |
9.250 |
-2.210 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.571 |
7.769 |
-2.198 |
C5H11N |
Piperidine |
8.125 |
10.320 |
-2.195 |
C5H12 |
Pentane |
7.688 |
9.879 |
-2.192 |
CH3CH2SH |
ethanethiol |
5.189 |
7.380 |
-2.191 |
NH2CH2CH2CH3 |
1-Propanamine |
5.514 |
7.700 |
-2.186 |
CH3CH2SH |
ethanethiol |
5.196 |
7.380 |
-2.183 |
CF2Cl2 |
difluorodichloromethane |
4.193 |
6.370 |
-2.177 |
CHOCHCHCH3 |
2-Butenal |
6.331 |
8.500 |
-2.169 |
C4H10O |
Methyl propyl ether |
6.708 |
8.860 |
-2.151 |
CF3Br |
Bromotrifluoromethane |
3.506 |
5.650 |
-2.144 |
C2H5Br |
Ethyl bromide |
5.152 |
7.280 |
-2.128 |
C2H4S |
Thiirane |
4.782 |
6.910 |
-2.128 |
Si2H6 |
disilane |
7.289 |
9.410 |
-2.121 |
CH3COCH2CH3 |
2-Butanone |
6.070 |
8.190 |
-2.120 |
C4H2 |
Diacetylene |
4.702 |
6.811 |
-2.109 |
C3H7NO |
dimethylformamide |
5.708 |
7.809 |
-2.101 |
C5H10 |
Cyclopentane |
7.084 |
9.170 |
-2.085 |
CH2CHCHO |
Acrolein |
4.302 |
6.379 |
-2.078 |
CHOCH2CH2CH3 |
Butanal |
6.109 |
8.180 |
-2.071 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.523 |
9.591 |
-2.068 |
BeH2 |
beryllium dihydride |
2.281 |
4.340 |
-2.059 |
Cl2 |
Chlorine diatomic |
2.565 |
4.610 |
-2.045 |
CH3CH2COOH |
Propanoic Acid |
4.938 |
6.960 |
-2.022 |
C4H10O |
2-Butanol, (.+/-.)- |
6.551 |
8.570 |
-2.019 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.869 |
7.880 |
-2.012 |
C3H8O3 |
1,2,3-Propanetriol |
5.850 |
7.860 |
-2.010 |
C4H8O2 |
Ethyl acetate |
6.610 |
8.620 |
-2.010 |
CH3CCCH3 |
2-Butyne |
5.474 |
7.480 |
-2.006 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.046 |
8.049 |
-2.003 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.013 |
8.000 |
-1.988 |
CH2CHCH2CH3 |
1-Butene |
5.847 |
7.830 |
-1.983 |
C4H10O |
1-Butanol |
6.607 |
8.570 |
-1.962 |
C3H8O2 |
Methane, dimethoxy- |
5.749 |
7.700 |
-1.951 |
C3H7ONO |
Propyl nitrite |
6.561 |
8.500 |
-1.939 |
CH3CCH |
propyne |
3.613 |
5.550 |
-1.937 |
C4H5N |
(E)-2-Butenenitrile |
6.264 |
8.201 |
-1.937 |
P |
Phosphorus atom |
1.701 |
3.630 |
-1.929 |
CH2CHCHO |
Acrolein |
4.454 |
6.379 |
-1.926 |
C4H10O |
Ethoxy ethane |
6.809 |
8.730 |
-1.921 |
C2F6 |
hexafluoroethane |
2.763 |
4.668 |
-1.905 |
CF3Cl |
Methane, chlorotrifluoro- |
2.747 |
4.650 |
-1.903 |
CH3CH(CH3)CH3 |
Isobutane |
6.130 |
8.009 |
-1.880 |
CH3CH2CH2CH3 |
Butane |
6.157 |
8.020 |
-1.863 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.019 |
7.880 |
-1.861 |
C6F6 |
hexafluorobenzene |
7.723 |
9.580 |
-1.857 |
CF3CHF2 |
pentafluoroethane |
2.812 |
4.623 |
-1.811 |
CH3CH2NH2 |
Ethylamine |
4.062 |
5.870 |
-1.807 |
C4H8O2 |
1,4-Dioxane |
6.624 |
8.430 |
-1.807 |
HCOOC2H5 |
Ethyl formate |
5.107 |
6.880 |
-1.773 |
OCS |
Carbonyl sulfide |
3.323 |
5.090 |
-1.767 |
C3F6 |
hexafluoropropene |
4.076 |
5.838 |
-1.762 |
C3H7ONO |
Propyl nitrite |
6.743 |
8.500 |
-1.757 |
CH3CH2CHO |
Propanal |
4.594 |
6.350 |
-1.756 |
C2H6O2S |
Dimethyl sulfone |
6.649 |
8.401 |
-1.751 |
CH3CONH2 |
Acetamide |
3.923 |
5.670 |
-1.746 |
Cl |
Chlorine atom |
0.435 |
2.180 |
-1.745 |
CH3COOCH3 |
methyl acetate |
5.070 |
6.811 |
-1.741 |
CH2CO |
Ketene |
2.663 |
4.400 |
-1.737 |
AsH3 |
Arsine |
3.733 |
5.468 |
-1.735 |
CH2CHCH3 |
Propene |
4.303 |
5.990 |
-1.686 |
C3H6O3 |
1,3,5-Trioxane |
5.339 |
7.020 |
-1.680 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.875 |
4.549 |
-1.675 |
C2H5CN |
ethyl cyanide |
4.566 |
6.240 |
-1.674 |
C2H6O2 |
1,2-Ethanediol |
4.042 |
5.710 |
-1.668 |
C2N2 |
Cyanogen |
3.352 |
5.015 |
-1.663 |
CH3COCH3 |
Acetone |
4.608 |
6.270 |
-1.661 |
CH3COOH |
Acetic acid |
3.522 |
5.149 |
-1.628 |
C2H2 |
Acetylene |
1.871 |
3.487 |
-1.616 |
H2S |
Hydrogen sulfide |
2.017 |
3.631 |
-1.613 |
CH3Cl |
Methyl chloride |
2.816 |
4.416 |
-1.599 |
C3H7OH |
1-Propanol |
5.085 |
6.670 |
-1.585 |
CHONH2 |
formamide |
2.501 |
4.080 |
-1.579 |
CHONH2 |
formamide |
2.501 |
4.080 |
-1.579 |
CH2CCH2 |
allene |
4.126 |
5.690 |
-1.564 |
N2H4 |
Hydrazine |
1.898 |
3.460 |
-1.563 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.111 |
6.670 |
-1.559 |
CH3SH |
Methanethiol |
3.630 |
5.186 |
-1.557 |
C3H6 |
Cyclopropane |
4.089 |
5.640 |
-1.551 |
Xe |
Xenon atom |
2.456 |
4.005 |
-1.549 |
SiH4 |
Silane |
3.230 |
4.777 |
-1.548 |
C3H7OH |
1-Propanol |
5.127 |
6.670 |
-1.543 |
SO3 |
Sulfur trioxide |
2.773 |
4.297 |
-1.524 |
CH3NO2 |
Methane, nitro- |
3.285 |
4.800 |
-1.515 |
CH3OCH3 |
Dimethyl ether |
3.651 |
5.160 |
-1.509 |
PF5 |
Phosphorus pentafluoride |
2.142 |
3.650 |
-1.508 |
GeF4 |
Germanium tetrafluoride |
2.553 |
4.050 |
-1.497 |
C2H4 |
Ethylene |
2.692 |
4.188 |
-1.496 |
CH3OCHO |
methyl formate |
3.558 |
5.050 |
-1.492 |
SO2 |
Sulfur dioxide |
2.391 |
3.882 |
-1.491 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.913 |
4.400 |
-1.486 |
CH3CH2OH |
Ethanol |
3.635 |
5.112 |
-1.478 |
O3 |
Ozone |
1.646 |
3.079 |
-1.433 |
N(CH3)3 |
Trimethylamine |
5.647 |
7.076 |
-1.429 |
CF4 |
Carbon tetrafluoride |
1.451 |
2.824 |
-1.374 |
HCl |
Hydrogen chloride |
1.186 |
2.515 |
-1.329 |
CH3NHCH3 |
Dimethylamine |
4.123 |
5.447 |
-1.324 |
PH3 |
Phosphine |
2.930 |
4.237 |
-1.306 |
NO2 |
Nitrogen dioxide |
1.608 |
2.910 |
-1.302 |
Li |
Lithium atom |
23.032 |
24.330 |
-1.298 |
C2H4O |
Ethylene oxide |
3.133 |
4.431 |
-1.298 |
C3H2N2 |
Malononitrile |
4.493 |
5.790 |
-1.297 |
C5H8 |
Spiropentane |
6.769 |
8.049 |
-1.280 |
CHF3 |
Methane, trifluoro- |
1.522 |
2.801 |
-1.279 |
HCOOH |
Formic acid |
2.055 |
3.319 |
-1.264 |
SF6 |
Sulfur Hexafluoride |
3.230 |
4.490 |
-1.260 |
C3H8 |
Propane |
4.662 |
5.921 |
-1.260 |
N2O |
Nitrous oxide |
1.740 |
2.998 |
-1.258 |
CH3NH2 |
methyl amine |
2.534 |
3.754 |
-1.220 |
HCOOH |
Formic acid |
2.101 |
3.319 |
-1.218 |
CH3CN |
Acetonitrile |
3.065 |
4.280 |
-1.215 |
C5H12 |
Butane, 2-methyl- |
7.600 |
8.770 |
-1.170 |
NH3 |
Ammonia |
0.941 |
2.103 |
-1.162 |
NF3 |
Nitrogen trifluoride |
1.654 |
2.810 |
-1.156 |
CH2F2 |
Methane, difluoro- |
1.610 |
2.761 |
-1.151 |
B2H6 |
Diborane |
4.003 |
5.115 |
-1.112 |
C2H6 |
Ethane |
3.129 |
4.226 |
-1.097 |
BF3 |
Borane, trifluoro- |
1.331 |
2.420 |
-1.089 |
CH3CHO |
Acetaldehyde |
3.190 |
4.278 |
-1.088 |
CH3OH |
Methyl alcohol |
2.124 |
3.210 |
-1.085 |
HCN |
Hydrogen cyanide |
1.508 |
2.593 |
-1.085 |
H2CO |
Formaldehyde |
1.685 |
2.770 |
-1.085 |
C2H6 |
Ethane |
3.191 |
4.226 |
-1.035 |
C2H5F |
fluoroethane |
3.160 |
4.164 |
-1.004 |
B |
Boron atom |
2.037 |
3.030 |
-0.993 |
CO2 |
Carbon dioxide |
1.522 |
2.507 |
-0.986 |
B3N3H6 |
borazine |
7.075 |
8.000 |
-0.926 |
FCN |
Cyanogen fluoride |
1.657 |
2.550 |
-0.893 |
H2O |
Water |
0.611 |
1.501 |
-0.890 |
GeH4 |
Germane |
3.895 |
4.770 |
-0.875 |
CH3F |
Methyl fluoride |
1.678 |
2.540 |
-0.861 |
O2 |
Oxygen diatomic |
0.717 |
1.562 |
-0.844 |
NO |
Nitric oxide |
0.874 |
1.698 |
-0.824 |
O2 |
Oxygen diatomic |
0.792 |
1.562 |
-0.770 |
CH4 |
Methane |
1.704 |
2.448 |
-0.744 |
CO |
Carbon monoxide |
1.240 |
1.953 |
-0.714 |
N2 |
Nitrogen diatomic |
1.017 |
1.710 |
-0.693 |
F2 |
Fluorine diatomic |
0.484 |
1.160 |
-0.676 |
C10H8 |
Azulene |
14.876 |
15.520 |
-0.644 |
HF |
Hydrogen fluoride |
0.255 |
0.800 |
-0.545 |
CO |
Carbon monoxide |
1.510 |
1.953 |
-0.443 |
Be |
Beryllium atom |
5.683 |
5.600 |
0.083 |
Na |
Sodium atom |
24.381 |
24.110 |
0.271 |
K |
Potassium atom |
47.492 |
43.400 |
4.092 |
CaO |
Calcium monoxide |
13.057 |
2.841 |
10.216 |