species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.614 |
|
|
NO2 |
Nitrogen dioxide |
-4.597 |
2.910 |
-7.507 |
N2 |
Nitrogen diatomic |
-3.820 |
1.710 |
-5.530 |
ClF3 |
Chlorine trifluoride |
4.147 |
7.483 |
-3.337 |
SiH3Cl |
chlorosilane |
6.158 |
9.113 |
-2.955 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.666 |
12.499 |
-2.834 |
ClF3 |
Chlorine trifluoride |
4.722 |
7.483 |
-2.762 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.965 |
10.000 |
-2.035 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.793 |
11.301 |
-1.508 |
BeH2 |
beryllium dihydride |
2.890 |
4.340 |
-1.450 |
C6H5Br |
bromobenzene |
13.514 |
14.700 |
-1.185 |
O3 |
Ozone |
2.305 |
3.079 |
-0.774 |
HCCCl |
Chloroacetylene |
5.431 |
6.070 |
-0.639 |
CH3CHBrCH3 |
i-propyl bromide |
9.012 |
9.600 |
-0.588 |
C2H3Br |
vinyl bromide |
7.025 |
7.590 |
-0.565 |
PF3 |
Phosphorus trifluoride |
3.863 |
4.414 |
-0.551 |
BCl3 |
Borane, trichloro- |
8.150 |
8.700 |
-0.550 |
PBr3 |
Phosphorus tribromide |
13.872 |
14.380 |
-0.508 |
CH3CH2CH2CN |
Butanenitrile |
7.913 |
8.400 |
-0.487 |
CH3CH2Cl |
Ethyl chloride |
6.143 |
6.590 |
-0.446 |
C6H10O |
cyclohexanone |
10.626 |
11.061 |
-0.434 |
C2H3Cl |
Ethene, chloro- |
5.986 |
6.410 |
-0.425 |
Si2H6 |
disilane |
8.988 |
9.410 |
-0.422 |
CHBr3 |
bromoform |
11.425 |
11.840 |
-0.415 |
C2H6O2S |
Dimethyl sulfone |
7.990 |
8.401 |
-0.410 |
BrCN |
Cyanogen bromide |
5.427 |
5.824 |
-0.396 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.386 |
7.769 |
-0.384 |
PCl3 |
Phosphorus trichloride |
10.251 |
10.634 |
-0.383 |
AsCl3 |
Arsenous trichloride |
11.005 |
11.370 |
-0.365 |
C5H11Cl |
Pentane, 1-chloro- |
11.643 |
12.000 |
-0.357 |
CH2Cl2 |
Methylene chloride |
6.305 |
6.659 |
-0.355 |
C5H8O |
Cyclopentanone |
8.913 |
9.250 |
-0.337 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.164 |
6.499 |
-0.335 |
C5H10O |
3-Pentanone |
9.596 |
9.930 |
-0.334 |
NH2CH2CH2CH3 |
1-Propanamine |
7.371 |
7.700 |
-0.328 |
C4H10O |
Methyl propyl ether |
8.533 |
8.860 |
-0.327 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.175 |
6.499 |
-0.325 |
C2H4S |
Thiirane |
6.591 |
6.910 |
-0.319 |
AsH3 |
Arsine |
5.155 |
5.468 |
-0.313 |
C5H11N |
Piperidine |
10.007 |
10.320 |
-0.313 |
CH3COCH2CH3 |
2-Butanone |
7.881 |
8.190 |
-0.309 |
CH3SCH3 |
Dimethyl sulfide |
7.257 |
7.550 |
-0.293 |
CH2Br2 |
dibromomethane |
8.394 |
8.680 |
-0.286 |
C6H12 |
hex-1-ene |
11.370 |
11.650 |
-0.280 |
C3H6 |
Cyclopropane |
5.363 |
5.640 |
-0.277 |
CHCCH2CH3 |
1-Butyne |
7.135 |
7.410 |
-0.275 |
CH3CH2NH2 |
Ethylamine |
5.605 |
5.870 |
-0.264 |
CH2CHCHO |
Acrolein |
6.120 |
6.379 |
-0.260 |
CH3Br |
methyl bromide |
5.350 |
5.610 |
-0.260 |
CH3CH2CH2CH3 |
Butane |
7.762 |
8.020 |
-0.258 |
CH3CCH |
propyne |
5.293 |
5.550 |
-0.257 |
CHOCH2CH2CH3 |
Butanal |
7.926 |
8.180 |
-0.254 |
CH3CH(CH3)CH3 |
Isobutane |
7.756 |
8.009 |
-0.254 |
B2H6 |
Diborane |
4.868 |
5.115 |
-0.247 |
CS2 |
Carbon disulfide |
8.510 |
8.749 |
-0.239 |
H2Se |
Hydrogen selenide |
4.532 |
4.770 |
-0.238 |
SiH4 |
Silane |
4.540 |
4.777 |
-0.237 |
C5H11N |
Piperidine |
10.083 |
10.320 |
-0.236 |
CH3OCH3 |
Dimethyl ether |
4.932 |
5.160 |
-0.228 |
Cl2CS |
Thiophosgene |
9.350 |
9.573 |
-0.223 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.181 |
8.401 |
-0.219 |
SeF6 |
Selenium hexafluoride |
5.101 |
5.320 |
-0.218 |
CH3CH2CHO |
Propanal |
6.137 |
6.350 |
-0.212 |
O2 |
Oxygen diatomic |
1.351 |
1.562 |
-0.211 |
C2H4O |
Ethylene oxide |
4.221 |
4.431 |
-0.210 |
CH3CH2OH |
Ethanol |
4.906 |
5.112 |
-0.207 |
C2H8N2 |
Ethylenediamine |
6.994 |
7.200 |
-0.206 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.682 |
7.880 |
-0.198 |
CH3CH2COOH |
Propanoic Acid |
6.764 |
6.960 |
-0.197 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.855 |
8.049 |
-0.195 |
CHFCl2 |
fluorodichloromethane |
6.417 |
6.611 |
-0.194 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.074 |
10.260 |
-0.186 |
C2N2 |
Cyanogen |
4.828 |
5.015 |
-0.186 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.702 |
9.879 |
-0.178 |
O2 |
Oxygen diatomic |
1.388 |
1.562 |
-0.174 |
CHOCHCHCH3 |
2-Butenal |
8.330 |
8.500 |
-0.170 |
CH2F2 |
Methane, difluoro- |
2.593 |
2.761 |
-0.168 |
H2CO |
Formaldehyde |
2.611 |
2.770 |
-0.159 |
CH3CH2SH |
ethanethiol |
7.221 |
7.380 |
-0.158 |
C2H5CN |
ethyl cyanide |
6.083 |
6.240 |
-0.157 |
C2H4 |
Ethylene |
4.031 |
4.188 |
-0.157 |
NO |
Nitric oxide |
1.543 |
1.698 |
-0.156 |
CH3CH2SH |
ethanethiol |
7.232 |
7.380 |
-0.147 |
C4H10O |
Ethoxy ethane |
8.591 |
8.730 |
-0.139 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.894 |
8.030 |
-0.136 |
HBr |
hydrogen bromide |
3.485 |
3.616 |
-0.131 |
CH2CHCH2CH3 |
1-Butene |
7.702 |
7.830 |
-0.128 |
CH2CHCH3 |
Propene |
5.863 |
5.990 |
-0.126 |
CCl2O |
Phosgene |
6.670 |
6.790 |
-0.120 |
Cl2 |
Chlorine diatomic |
4.494 |
4.610 |
-0.116 |
CH2CHCH2CH2CH3 |
1-pentene |
9.534 |
9.650 |
-0.116 |
GeF4 |
Germanium tetrafluoride |
3.936 |
4.050 |
-0.114 |
HCN |
Hydrogen cyanide |
2.484 |
2.593 |
-0.109 |
CSe2 |
Carbon diselenide |
11.161 |
11.269 |
-0.108 |
C4H10O |
1-Butanol |
8.462 |
8.570 |
-0.108 |
C2H2 |
Acetylene |
3.383 |
3.487 |
-0.104 |
NF3 |
Nitrogen trifluoride |
2.707 |
2.810 |
-0.103 |
CH3COOH |
Acetic acid |
5.051 |
5.149 |
-0.098 |
CH3Cl |
Methyl chloride |
4.321 |
4.416 |
-0.095 |
CH3COCH3 |
Acetone |
6.175 |
6.270 |
-0.094 |
CH2CHCHO |
Acrolein |
6.286 |
6.379 |
-0.094 |
CH3OH |
Methyl alcohol |
3.120 |
3.210 |
-0.089 |
C2H5Br |
Ethyl bromide |
7.195 |
7.280 |
-0.085 |
C6H5OCH3 |
Anisole |
13.017 |
13.100 |
-0.082 |
C6H10 |
1-Hexyne |
10.821 |
10.900 |
-0.079 |
C3H7NO |
dimethylformamide |
7.731 |
7.809 |
-0.079 |
CHF3 |
Methane, trifluoro- |
2.723 |
2.801 |
-0.078 |
H2O |
Water |
1.424 |
1.501 |
-0.077 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.044 |
10.120 |
-0.076 |
CH2FCl |
fluorochloromethane |
4.439 |
4.509 |
-0.071 |
C4H4O |
Furan |
7.160 |
7.230 |
-0.070 |
C6H5CHO |
benzaldehyde |
12.736 |
12.800 |
-0.064 |
Ar |
Argon atom |
1.602 |
1.664 |
-0.062 |
C5H5N |
Pyridine |
9.438 |
9.493 |
-0.055 |
CF3Br |
Bromotrifluoromethane |
5.596 |
5.650 |
-0.054 |
CH3F |
Methyl fluoride |
2.487 |
2.540 |
-0.053 |
N2H4 |
Hydrazine |
3.408 |
3.460 |
-0.052 |
CH2ClCH2OH |
2-Chloroethanol |
6.829 |
6.880 |
-0.051 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.918 |
7.969 |
-0.051 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.110 |
8.161 |
-0.051 |
C4H5N |
(E)-2-Butenenitrile |
8.152 |
8.201 |
-0.049 |
CH2CO |
Ketene |
4.353 |
4.400 |
-0.046 |
CF3Cl |
Methane, chlorotrifluoro- |
4.613 |
4.650 |
-0.037 |
C2H6 |
Ethane |
4.190 |
4.226 |
-0.037 |
C3H7OH |
1-Propanol |
6.637 |
6.670 |
-0.033 |
C3H7OC3H7 |
di-n-propyl ether |
12.193 |
12.219 |
-0.027 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.376 |
4.400 |
-0.023 |
Ne |
Neon atom |
0.361 |
0.381 |
-0.020 |
H2 |
Hydrogen diatomic |
0.768 |
0.787 |
-0.019 |
H2S |
Hydrogen sulfide |
3.611 |
3.631 |
-0.019 |
CH3COOCH3 |
methyl acetate |
6.792 |
6.811 |
-0.018 |
N2O |
Nitrous oxide |
2.981 |
2.998 |
-0.017 |
HCOOC2H5 |
Ethyl formate |
6.866 |
6.880 |
-0.014 |
CH3CH2CH2Br |
n-propyl bromide |
9.056 |
9.070 |
-0.013 |
CH3OCHO |
methyl formate |
5.042 |
5.050 |
-0.008 |
C3H7OH |
1-Propanol |
6.663 |
6.670 |
-0.006 |
CH4 |
Methane |
2.445 |
2.448 |
-0.003 |
F2 |
Fluorine diatomic |
1.160 |
1.160 |
-0.000 |
NH3 |
Ammonia |
2.103 |
2.103 |
0.001 |
C4H8O2 |
Ethyl acetate |
8.622 |
8.620 |
0.003 |
CF3CHF2 |
pentafluoroethane |
4.626 |
4.623 |
0.003 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.004 |
8.000 |
0.003 |
HF |
Hydrogen fluoride |
0.805 |
0.800 |
0.005 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.678 |
6.670 |
0.008 |
HCl |
Hydrogen chloride |
2.529 |
2.515 |
0.014 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.606 |
9.591 |
0.015 |
CO |
Carbon monoxide |
1.968 |
1.953 |
0.015 |
HCOOH |
Formic acid |
3.339 |
3.319 |
0.020 |
N2 |
Nitrogen diatomic |
1.730 |
1.710 |
0.020 |
CH3CN |
Acetonitrile |
4.302 |
4.280 |
0.023 |
SF6 |
Sulfur Hexafluoride |
4.513 |
4.490 |
0.023 |
C6H5F |
Fluorobenzene |
10.225 |
10.200 |
0.025 |
CH3NO2 |
Methane, nitro- |
4.831 |
4.800 |
0.031 |
CH3NH2 |
methyl amine |
3.798 |
3.754 |
0.045 |
C3H8 |
Propane |
5.968 |
5.921 |
0.046 |
H2+ |
Hydrogen cation |
0.526 |
0.469 |
0.057 |
SO2 |
Sulfur dioxide |
3.944 |
3.882 |
0.062 |
C2H5F |
fluoroethane |
4.240 |
4.164 |
0.076 |
P |
Phosphorus atom |
3.706 |
3.630 |
0.076 |
CHONH2 |
formamide |
4.160 |
4.080 |
0.081 |
CHONH2 |
formamide |
4.161 |
4.080 |
0.081 |
HCOOH |
Formic acid |
3.402 |
3.319 |
0.083 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.973 |
17.886 |
0.087 |
C3H6O3 |
1,3,5-Trioxane |
7.109 |
7.020 |
0.090 |
Br2 |
Bromine diatomic |
6.532 |
6.431 |
0.101 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.938 |
7.830 |
0.108 |
CFCl3 |
Trichloromonofluoromethane |
8.357 |
8.249 |
0.108 |
CF2Cl2 |
difluorodichloromethane |
6.481 |
6.370 |
0.110 |
F2SO |
Thionyl Fluoride |
4.038 |
3.927 |
0.111 |
BBr3 |
Boron tribromide |
11.468 |
11.351 |
0.117 |
OCS |
Carbonyl sulfide |
5.229 |
5.090 |
0.139 |
C4H5N |
Pyrrole |
8.087 |
7.940 |
0.147 |
CO |
Carbon monoxide |
2.103 |
1.953 |
0.150 |
C6H5OH |
phenol |
11.060 |
10.909 |
0.150 |
CO2 |
Carbon dioxide |
2.658 |
2.507 |
0.150 |
FCN |
Cyanogen fluoride |
2.701 |
2.550 |
0.151 |
C3H4N2 |
1H-Imidazole |
7.246 |
7.090 |
0.156 |
SO3 |
Sulfur trioxide |
4.454 |
4.297 |
0.156 |
CHCl3 |
Chloroform |
8.286 |
8.129 |
0.157 |
CH3NHCH3 |
Dimethylamine |
5.609 |
5.447 |
0.162 |
CH3CHO |
Acetaldehyde |
4.445 |
4.278 |
0.167 |
CH3CONH2 |
Acetamide |
5.837 |
5.670 |
0.167 |
GeH4 |
Germane |
4.954 |
4.770 |
0.184 |
CH3SH |
Methanethiol |
5.406 |
5.186 |
0.220 |
CCl4 |
Carbon tetrachloride |
10.223 |
10.002 |
0.221 |
PF5 |
Phosphorus pentafluoride |
3.871 |
3.650 |
0.221 |
As4 |
Arsenic tetramer |
17.534 |
17.293 |
0.241 |
CH2CCH2 |
allene |
5.931 |
5.690 |
0.241 |
PH3 |
Phosphine |
4.486 |
4.237 |
0.250 |
C3H5Cl |
1-Propene, 3-chloro- |
7.668 |
7.400 |
0.267 |
C6H6 |
Benzene |
10.236 |
9.959 |
0.277 |
C4H2 |
Diacetylene |
7.122 |
6.811 |
0.311 |
C10H8 |
naphthalene |
17.716 |
17.400 |
0.316 |
C6H5CH3 |
toluene |
12.179 |
11.861 |
0.318 |
N(CH3)3 |
Trimethylamine |
7.499 |
7.076 |
0.423 |
C6H5NH2 |
aniline |
12.004 |
11.581 |
0.423 |
C3H2N2 |
Malononitrile |
6.222 |
5.790 |
0.433 |
C2H5SC2H5 |
Diethyl sulfide |
11.003 |
10.549 |
0.454 |
C4H4S |
Thiophene |
9.480 |
9.010 |
0.470 |
C3F6 |
hexafluoropropene |
6.327 |
5.838 |
0.488 |
C6H5Cl |
chlorobenzene |
12.386 |
11.861 |
0.525 |
C6H5NO2 |
Nitrobenzene |
12.955 |
12.259 |
0.696 |
C5H12 |
Butane, 2-methyl- |
9.490 |
8.770 |
0.720 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.620 |
13.729 |
0.890 |
C10H8 |
Azulene |
19.604 |
15.520 |
4.084 |