species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
4.083 |
7.483 |
-3.400 |
ClF3 |
Chlorine trifluoride |
4.726 |
7.483 |
-2.758 |
SiH3Cl |
chlorosilane |
6.359 |
9.113 |
-2.754 |
BeH2 |
beryllium dihydride |
3.074 |
4.340 |
-1.266 |
CH2CHCHCH2 |
1,3-Butadiene |
7.847 |
8.881 |
-1.034 |
CS2 |
Carbon disulfide |
8.137 |
8.749 |
-0.611 |
HCCCl |
Chloroacetylene |
5.502 |
6.070 |
-0.568 |
N2O4 |
Dinitrogen tetroxide |
5.990 |
6.495 |
-0.505 |
CSe2 |
Carbon diselenide |
10.773 |
11.269 |
-0.496 |
BCl3 |
Borane, trichloro- |
8.211 |
8.700 |
-0.489 |
C2H6O2S |
Dimethyl sulfone |
7.954 |
8.401 |
-0.447 |
O3 |
Ozone |
2.698 |
3.079 |
-0.381 |
CH3CH2CH2CN |
Butanenitrile |
8.040 |
8.400 |
-0.360 |
BrCN |
Cyanogen bromide |
5.486 |
5.824 |
-0.338 |
C2H4S |
Thiirane |
6.588 |
6.910 |
-0.322 |
C5H8O |
Cyclopentanone |
8.960 |
9.250 |
-0.289 |
CH2Cl2 |
Methylene chloride |
6.380 |
6.659 |
-0.280 |
C3H6 |
Cyclopropane |
5.383 |
5.640 |
-0.257 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.243 |
6.499 |
-0.256 |
AsCl3 |
Arsenous trichloride |
11.121 |
11.370 |
-0.249 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.272 |
6.499 |
-0.228 |
NH2CH2CH2CH3 |
1-Propanamine |
7.485 |
7.700 |
-0.215 |
PBr3 |
Phosphorus tribromide |
14.170 |
14.380 |
-0.210 |
CH3SCH3 |
Dimethyl sulfide |
7.340 |
7.550 |
-0.210 |
C2H4O |
Ethylene oxide |
4.221 |
4.431 |
-0.209 |
NO2 |
Nitrogen dioxide |
2.715 |
2.910 |
-0.195 |
C5H10O |
3-Pentanone |
9.737 |
9.930 |
-0.193 |
CH2CO |
Ketene |
4.224 |
4.400 |
-0.176 |
CH2CHCHO |
Acrolein |
6.204 |
6.379 |
-0.176 |
CH3CH2COOH |
Propanoic Acid |
6.787 |
6.960 |
-0.173 |
N2O |
Nitrous oxide |
2.827 |
2.998 |
-0.170 |
C4H10O |
Methyl propyl ether |
8.700 |
8.860 |
-0.160 |
CH3Br |
methyl bromide |
5.453 |
5.610 |
-0.157 |
CH3CH2OH |
Ethanol |
4.977 |
5.112 |
-0.135 |
H2CO |
Formaldehyde |
2.637 |
2.770 |
-0.133 |
CH2F2 |
Methane, difluoro- |
2.633 |
2.761 |
-0.128 |
CH3OCH3 |
Dimethyl ether |
5.033 |
5.160 |
-0.126 |
CH3CCH |
propyne |
5.425 |
5.550 |
-0.125 |
AsH3 |
Arsine |
5.344 |
5.468 |
-0.124 |
Cl2CS |
Thiophosgene |
9.449 |
9.573 |
-0.124 |
SO2 |
Sulfur dioxide |
3.759 |
3.882 |
-0.123 |
C2N2 |
Cyanogen |
4.894 |
5.015 |
-0.120 |
SeF6 |
Selenium hexafluoride |
5.200 |
5.320 |
-0.120 |
CH3CH2CHO |
Propanal |
6.233 |
6.350 |
-0.117 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.284 |
8.401 |
-0.116 |
Cl2 |
Chlorine diatomic |
4.494 |
4.610 |
-0.116 |
CH3CH2CH2CH3 |
Butane |
7.904 |
8.020 |
-0.116 |
CHCCH2CH3 |
1-Butyne |
7.296 |
7.410 |
-0.114 |
H2Se |
Hydrogen selenide |
4.657 |
4.770 |
-0.113 |
C6H5CHO |
benzaldehyde |
12.701 |
12.800 |
-0.100 |
NF3 |
Nitrogen trifluoride |
2.717 |
2.810 |
-0.093 |
HCN |
Hydrogen cyanide |
2.502 |
2.593 |
-0.091 |
B2H6 |
Diborane |
5.026 |
5.115 |
-0.089 |
C2H4 |
Ethylene |
4.101 |
4.188 |
-0.086 |
C4H4O |
Furan |
7.145 |
7.230 |
-0.085 |
H2O |
Water |
1.417 |
1.501 |
-0.084 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.966 |
8.049 |
-0.083 |
OCS |
Carbonyl sulfide |
5.008 |
5.090 |
-0.082 |
SO3 |
Sulfur trioxide |
4.219 |
4.297 |
-0.078 |
GeCl4 |
Germanium Tetrachloride |
12.418 |
12.490 |
-0.073 |
O2 |
Oxygen diatomic |
1.493 |
1.562 |
-0.069 |
C2H5CN |
ethyl cyanide |
6.172 |
6.240 |
-0.068 |
BF3 |
Borane, trifluoro- |
2.360 |
2.420 |
-0.060 |
CH2Br2 |
dibromomethane |
8.620 |
8.680 |
-0.060 |
CH3NO2 |
Methane, nitro- |
4.743 |
4.800 |
-0.057 |
CH3Cl |
Methyl chloride |
4.363 |
4.416 |
-0.053 |
CH3OH |
Methyl alcohol |
3.157 |
3.210 |
-0.052 |
CHF3 |
Methane, trifluoro- |
2.750 |
2.801 |
-0.051 |
C2H2 |
Acetylene |
3.437 |
3.487 |
-0.050 |
N2H4 |
Hydrazine |
3.411 |
3.460 |
-0.049 |
HBr |
hydrogen bromide |
3.569 |
3.616 |
-0.047 |
CH3CH2SH |
ethanethiol |
7.339 |
7.380 |
-0.041 |
GeF4 |
Germanium tetrafluoride |
4.013 |
4.050 |
-0.037 |
C6H12 |
hex-1-ene |
11.620 |
11.650 |
-0.031 |
O2 |
Oxygen diatomic |
1.532 |
1.562 |
-0.030 |
H2+ |
Hydrogen cation |
0.441 |
0.469 |
-0.029 |
Si2H6 |
disilane |
9.384 |
9.410 |
-0.026 |
CO |
Carbon monoxide |
1.930 |
1.953 |
-0.023 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.948 |
7.969 |
-0.022 |
HCOOH |
Formic acid |
3.302 |
3.319 |
-0.017 |
CH3COCH3 |
Acetone |
6.254 |
6.270 |
-0.016 |
NO |
Nitric oxide |
1.685 |
1.698 |
-0.013 |
CO2 |
Carbon dioxide |
2.502 |
2.507 |
-0.006 |
CH3F |
Methyl fluoride |
2.534 |
2.540 |
-0.006 |
CH2CHCHO |
Acrolein |
6.382 |
6.379 |
0.002 |
CF3Cl |
Methane, chlorotrifluoro- |
4.654 |
4.650 |
0.004 |
NH3 |
Ammonia |
2.109 |
2.103 |
0.007 |
CH2CHCH3 |
Propene |
5.996 |
5.990 |
0.007 |
HF |
Hydrogen fluoride |
0.809 |
0.800 |
0.009 |
SiH4 |
Silane |
4.788 |
4.777 |
0.011 |
HCOOC2H5 |
Ethyl formate |
6.892 |
6.880 |
0.012 |
CH2ClCH2OH |
2-Chloroethanol |
6.894 |
6.880 |
0.013 |
F2SO |
Thionyl Fluoride |
3.950 |
3.927 |
0.023 |
C2H6 |
Ethane |
4.249 |
4.226 |
0.023 |
C4H10O |
1-Butanol |
8.595 |
8.570 |
0.025 |
H2S |
Hydrogen sulfide |
3.656 |
3.631 |
0.025 |
CHONH2 |
formamide |
4.105 |
4.080 |
0.026 |
CHONH2 |
formamide |
4.106 |
4.080 |
0.026 |
F2 |
Fluorine diatomic |
1.189 |
1.160 |
0.029 |
N2 |
Nitrogen diatomic |
1.740 |
1.710 |
0.030 |
H2 |
Hydrogen diatomic |
0.819 |
0.787 |
0.031 |
CF3CHF2 |
pentafluoroethane |
4.659 |
4.623 |
0.036 |
CH2CHCH2CH3 |
1-Butene |
7.871 |
7.830 |
0.041 |
C2H6 |
Ethane |
4.268 |
4.226 |
0.042 |
HCl |
Hydrogen chloride |
2.558 |
2.515 |
0.043 |
C10H22 |
Decane |
19.145 |
19.100 |
0.046 |
CH4 |
Methane |
2.501 |
2.448 |
0.053 |
SF6 |
Sulfur Hexafluoride |
4.544 |
4.490 |
0.054 |
HCOOH |
Formic acid |
3.376 |
3.319 |
0.056 |
CF3Br |
Bromotrifluoromethane |
5.718 |
5.650 |
0.067 |
C4H8O2 |
Ethyl acetate |
8.687 |
8.620 |
0.067 |
C4H5N |
Pyrrole |
8.008 |
7.940 |
0.068 |
C3H7OH |
1-Propanol |
6.738 |
6.670 |
0.068 |
CH3CN |
Acetonitrile |
4.367 |
4.280 |
0.088 |
C2H5Br |
Ethyl bromide |
7.370 |
7.280 |
0.090 |
CH3NH2 |
methyl amine |
3.844 |
3.754 |
0.090 |
C3H4N2 |
1H-Imidazole |
7.183 |
7.090 |
0.093 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.112 |
8.000 |
0.111 |
As4 |
Arsenic tetramer |
17.423 |
17.293 |
0.130 |
C3H6O3 |
1,3,5-Trioxane |
7.173 |
7.020 |
0.153 |
C3H8 |
Propane |
6.078 |
5.921 |
0.157 |
CF2Cl2 |
difluorodichloromethane |
6.553 |
6.370 |
0.182 |
C6H6 |
Benzene |
10.143 |
9.959 |
0.184 |
Br2 |
Bromine diatomic |
6.629 |
6.431 |
0.198 |
C10H8 |
naphthalene |
17.615 |
17.400 |
0.215 |
CH3CHO |
Acetaldehyde |
4.513 |
4.278 |
0.235 |
PF5 |
Phosphorus pentafluoride |
3.899 |
3.650 |
0.249 |
P |
Phosphorus atom |
3.883 |
3.630 |
0.253 |
CHCl3 |
Chloroform |
8.392 |
8.129 |
0.262 |
CH3SH |
Methanethiol |
5.459 |
5.186 |
0.273 |
CCl4 |
Carbon tetrachloride |
10.343 |
10.002 |
0.340 |
CH2CCH2 |
allene |
6.034 |
5.690 |
0.344 |
PH3 |
Phosphine |
4.583 |
4.237 |
0.346 |
BBr3 |
Boron tribromide |
11.703 |
11.351 |
0.352 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.282 |
17.886 |
0.396 |
CO |
Carbon monoxide |
2.441 |
1.953 |
0.488 |
GeH4 |
Germane |
5.271 |
4.770 |
0.501 |
C4H2 |
Diacetylene |
7.328 |
6.811 |
0.518 |
C3F6 |
hexafluoropropene |
6.390 |
5.838 |
0.552 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.639 |
13.729 |
0.910 |
N2 |
Nitrogen diatomic |
2.905 |
1.710 |
1.195 |
C10H8 |
Azulene |
19.255 |
15.520 |
3.735 |