species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
3.266 |
7.483 |
-4.217 |
ClF3 |
Chlorine trifluoride |
3.772 |
7.483 |
-3.711 |
SiH3Cl |
chlorosilane |
5.929 |
9.113 |
-3.185 |
BeH2 |
beryllium dihydride |
2.956 |
4.340 |
-1.384 |
Cl2CS |
Thiophosgene |
8.192 |
9.573 |
-1.381 |
N2O4 |
Dinitrogen tetroxide |
5.202 |
6.495 |
-1.293 |
CH2Cl2 |
Methylene chloride |
5.370 |
6.659 |
-1.290 |
S |
Sulfur atom |
1.857 |
2.900 |
-1.043 |
C2H4S |
Thiirane |
5.886 |
6.910 |
-1.024 |
O3 |
Ozone |
2.078 |
3.079 |
-1.001 |
C2H6O2S |
Dimethyl sulfone |
7.481 |
8.401 |
-0.920 |
OCS |
Carbonyl sulfide |
4.225 |
5.090 |
-0.865 |
CF2Cl2 |
difluorodichloromethane |
5.520 |
6.370 |
-0.850 |
H2S |
Hydrogen sulfide |
2.837 |
3.631 |
-0.794 |
C6H5F |
Fluorobenzene |
9.482 |
10.200 |
-0.718 |
SO2 |
Sulfur dioxide |
3.175 |
3.882 |
-0.708 |
NO2 |
Nitrogen dioxide |
2.206 |
2.910 |
-0.704 |
CH2CO |
Ketene |
3.695 |
4.400 |
-0.704 |
HCl |
Hydrogen chloride |
1.813 |
2.515 |
-0.701 |
CH3Cl |
Methyl chloride |
3.717 |
4.416 |
-0.699 |
CH3CH2SH |
ethanethiol |
6.694 |
7.380 |
-0.685 |
SO3 |
Sulfur trioxide |
3.676 |
4.297 |
-0.621 |
NF3 |
Nitrogen trifluoride |
2.191 |
2.810 |
-0.619 |
N2O |
Nitrous oxide |
2.411 |
2.998 |
-0.587 |
F2SO |
Thionyl Fluoride |
3.344 |
3.927 |
-0.583 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.348 |
17.886 |
-0.538 |
C2N2 |
Cyanogen |
4.494 |
5.015 |
-0.521 |
C5H12 |
Propane, 2,2-dimethyl- |
9.733 |
10.240 |
-0.507 |
C6H12 |
hex-1-ene |
11.181 |
11.650 |
-0.469 |
O2 |
Oxygen diatomic |
1.113 |
1.562 |
-0.449 |
CH3SH |
Methanethiol |
4.750 |
5.186 |
-0.436 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.573 |
8.000 |
-0.427 |
CH2F2 |
Methane, difluoro- |
2.335 |
2.761 |
-0.426 |
NH3 |
Ammonia |
1.683 |
2.103 |
-0.420 |
H2O |
Water |
1.084 |
1.501 |
-0.417 |
NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
F2 |
Fluorine diatomic |
0.775 |
1.160 |
-0.385 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.078 |
4.400 |
-0.322 |
BF3 |
Borane, trifluoro- |
2.122 |
2.420 |
-0.298 |
C5H10 |
2-Pentene, (E)- |
9.553 |
9.839 |
-0.287 |
CHOCHCHCH3 |
2-Butenal |
8.224 |
8.500 |
-0.276 |
N2 |
Nitrogen diatomic |
1.458 |
1.710 |
-0.252 |
HF |
Hydrogen fluoride |
0.552 |
0.800 |
-0.248 |
CH3CCCH3 |
2-Butyne |
7.233 |
7.480 |
-0.247 |
CH2CCH2 |
allene |
5.448 |
5.690 |
-0.242 |
CO |
Carbon monoxide |
1.728 |
1.953 |
-0.225 |
CH3F |
Methyl fluoride |
2.318 |
2.540 |
-0.222 |
FCN |
Cyanogen fluoride |
2.353 |
2.550 |
-0.197 |
PH3 |
Phosphine |
4.073 |
4.237 |
-0.163 |
HD |
Deuterium hydride |
0.638 |
0.791 |
-0.152 |
H2 |
Hydrogen diatomic |
0.638 |
0.787 |
-0.149 |
D2 |
Deuterium diatomic |
0.638 |
0.783 |
-0.145 |
C6H10 |
1-Hexyne |
10.775 |
10.900 |
-0.126 |
C4H2 |
Diacetylene |
6.688 |
6.811 |
-0.122 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.767 |
7.880 |
-0.114 |
C4H5N |
(E)-2-Butenenitrile |
8.097 |
8.201 |
-0.104 |
SiH4 |
Silane |
4.680 |
4.777 |
-0.098 |
C4H10O |
2-Butanol, (.+/-.)- |
8.474 |
8.570 |
-0.096 |
B2H6 |
Diborane |
5.021 |
5.115 |
-0.094 |
C5H12O |
Propane, 1-ethoxy- |
10.608 |
10.680 |
-0.072 |
Si2H6 |
disilane |
9.340 |
9.410 |
-0.070 |
H2+ |
Hydrogen cation |
0.437 |
0.469 |
-0.032 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.566 |
9.591 |
-0.025 |
MgO |
magnesium oxide |
6.845 |
1.750 |
5.095 |