species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.288 |
|
|
C60 |
Buckminsterfullerene |
69.823 |
79.000 |
-9.177 |
Li |
Lithium atom |
19.639 |
24.330 |
-4.691 |
ClF3 |
Chlorine trifluoride |
3.033 |
7.483 |
-4.451 |
SiH3Cl |
chlorosilane |
4.673 |
9.113 |
-4.440 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.062 |
12.499 |
-4.437 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.062 |
12.499 |
-4.437 |
C16H10 |
Pyrene |
25.683 |
29.720 |
-4.037 |
ClF3 |
Chlorine trifluoride |
3.486 |
7.483 |
-3.997 |
C6H5Br |
bromobenzene |
10.960 |
14.700 |
-3.740 |
C6H5Br |
bromobenzene |
10.963 |
14.700 |
-3.737 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.409 |
10.000 |
-3.591 |
TiCl4 |
Titanium tetrachloride |
11.591 |
15.001 |
-3.410 |
C14H10 |
Anthracene |
23.325 |
26.700 |
-3.375 |
PBr3 |
Phosphorus tribromide |
11.151 |
14.380 |
-3.229 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.076 |
11.301 |
-3.224 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.078 |
11.301 |
-3.222 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.763 |
17.886 |
-3.123 |
CSe2 |
Carbon diselenide |
8.186 |
11.269 |
-3.083 |
CHBr3 |
bromoform |
8.929 |
11.840 |
-2.911 |
CHBr3 |
bromoform |
8.935 |
11.840 |
-2.905 |
PCl3 |
Phosphorus trichloride |
7.813 |
10.634 |
-2.821 |
As4 |
Arsenic tetramer |
14.532 |
17.293 |
-2.761 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.889 |
15.610 |
-2.721 |
AsCl3 |
Arsenous trichloride |
8.654 |
11.370 |
-2.716 |
CH2CHCHCH2 |
1,3-Butadiene |
6.205 |
8.881 |
-2.676 |
C5H12O |
1-Pentanol |
8.931 |
11.581 |
-2.649 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.621 |
10.260 |
-2.640 |
SiCl4 |
Silane, tetrachloro- |
8.671 |
11.269 |
-2.598 |
BCl3 |
Borane, trichloro- |
6.128 |
8.700 |
-2.572 |
CS2 |
Carbon disulfide |
6.206 |
8.749 |
-2.543 |
C10H8 |
naphthalene |
14.875 |
17.400 |
-2.525 |
CCl4 |
Carbon tetrachloride |
7.519 |
10.002 |
-2.483 |
Cl2CS |
Thiophosgene |
7.121 |
9.573 |
-2.452 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.697 |
10.120 |
-2.423 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.697 |
10.120 |
-2.422 |
CCl3CHO |
trichloroacetaldehyde |
8.098 |
10.500 |
-2.403 |
CH2Br2 |
dibromomethane |
6.360 |
8.680 |
-2.320 |
C10H22 |
Decane |
16.786 |
19.100 |
-2.314 |
HCCCl |
Chloroacetylene |
3.786 |
6.070 |
-2.284 |
C9H20 |
Nonane |
15.090 |
17.370 |
-2.280 |
CH2Cl2 |
Methylene chloride |
4.401 |
6.659 |
-2.258 |
C24H12 |
Coronene |
40.253 |
42.499 |
-2.246 |
C6H5OCH3 |
Anisole |
10.867 |
13.100 |
-2.233 |
C5H11Cl |
Pentane, 1-chloro- |
9.772 |
12.000 |
-2.228 |
BBr3 |
Boron tribromide |
9.124 |
11.351 |
-2.226 |
CH2CHCHCH2 |
1,3-Butadiene |
6.660 |
8.881 |
-2.221 |
CH3CHBrCH3 |
i-propyl bromide |
7.404 |
9.600 |
-2.196 |
C2H3Br |
vinyl bromide |
5.402 |
7.590 |
-2.188 |
CHCl3 |
Chloroform |
5.945 |
8.129 |
-2.185 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.243 |
8.401 |
-2.158 |
C6H5CHCH2 |
Styrene |
12.262 |
14.409 |
-2.147 |
C6H5CHO |
benzaldehyde |
10.659 |
12.800 |
-2.142 |
CFCl3 |
Trichloromonofluoromethane |
6.111 |
8.249 |
-2.139 |
CFCl3 |
Trichloromonofluoromethane |
6.111 |
8.249 |
-2.138 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.895 |
8.030 |
-2.135 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.895 |
8.030 |
-2.135 |
CHClCCl2 |
Trichloroethylene |
7.620 |
9.751 |
-2.131 |
CHClCCl2 |
Trichloroethylene |
7.620 |
9.751 |
-2.130 |
C6H15N |
triethylamine |
11.260 |
13.380 |
-2.120 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.116 |
8.150 |
-2.034 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.117 |
8.150 |
-2.033 |
CHFCl2 |
fluorodichloromethane |
4.615 |
6.611 |
-1.996 |
CHFCl2 |
fluorodichloromethane |
4.615 |
6.611 |
-1.996 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.006 |
8.000 |
-1.994 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.168 |
8.161 |
-1.993 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.168 |
8.161 |
-1.993 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.751 |
13.729 |
-1.978 |
C2H3Cl |
Ethene, chloro- |
4.434 |
6.410 |
-1.976 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
C6H5OH |
phenol |
8.951 |
10.909 |
-1.959 |
C6H5OH |
phenol |
8.951 |
10.909 |
-1.959 |
C5H12 |
Propane, 2,2-dimethyl- |
8.281 |
10.240 |
-1.958 |
C6H5Cl |
chlorobenzene |
9.915 |
11.861 |
-1.946 |
C6H5Cl |
chlorobenzene |
9.915 |
11.861 |
-1.946 |
C6H5F |
Fluorobenzene |
8.285 |
10.200 |
-1.915 |
C5H5N |
Pyridine |
7.589 |
9.493 |
-1.904 |
C5H5N |
Pyridine |
7.590 |
9.493 |
-1.904 |
CCl2O |
Phosgene |
4.903 |
6.790 |
-1.887 |
C6H5NH2 |
aniline |
9.695 |
11.581 |
-1.885 |
C6H5NH2 |
aniline |
9.695 |
11.581 |
-1.885 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.945 |
7.830 |
-1.885 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.946 |
7.830 |
-1.884 |
BeH2 |
beryllium dihydride |
2.461 |
4.340 |
-1.880 |
CH3CH2Cl |
Ethyl chloride |
4.737 |
6.590 |
-1.853 |
C8H18 |
Octane |
13.401 |
15.239 |
-1.838 |
P |
Phosphorus atom |
1.794 |
3.630 |
-1.836 |
CH3SCH3 |
Dimethyl sulfide |
5.716 |
7.550 |
-1.834 |
N2O4 |
Dinitrogen tetroxide |
4.675 |
6.495 |
-1.820 |
Br2 |
Bromine diatomic |
4.615 |
6.431 |
-1.816 |
C6H12 |
Cyclohexane |
9.184 |
11.000 |
-1.816 |
C6H12 |
Cyclohexane |
9.186 |
11.000 |
-1.814 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.066 |
9.879 |
-1.813 |
C6H12 |
hex-1-ene |
9.837 |
11.650 |
-1.813 |
C2H4S |
Thiirane |
5.101 |
6.910 |
-1.809 |
C4H5N |
Pyrrole |
6.131 |
7.940 |
-1.809 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.202 |
8.000 |
-1.799 |
C2H6O2S |
Dimethyl sulfone |
6.616 |
8.401 |
-1.784 |
C6H6 |
Benzene |
8.181 |
9.959 |
-1.778 |
C6H5CH3 |
toluene |
10.102 |
11.861 |
-1.758 |
C6H4O2 |
parabenzoquinone |
9.471 |
11.229 |
-1.758 |
C6H4O2 |
parabenzoquinone |
9.471 |
11.229 |
-1.758 |
P4 |
Phosphorus tetramer |
11.840 |
13.589 |
-1.748 |
CH3CH2SH |
ethanethiol |
5.643 |
7.380 |
-1.737 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.783 |
6.499 |
-1.717 |
C6H10 |
1-Hexyne |
9.187 |
10.900 |
-1.714 |
Si2H6 |
disilane |
7.702 |
9.410 |
-1.708 |
CF2Cl2 |
difluorodichloromethane |
4.685 |
6.370 |
-1.685 |
CH3CH2SH |
ethanethiol |
5.696 |
7.380 |
-1.683 |
CH3Br |
methyl bromide |
3.928 |
5.610 |
-1.682 |
CH3CH2CH2Br |
n-propyl bromide |
7.394 |
9.070 |
-1.676 |
C3H4N2 |
1H-Pyrazole |
5.558 |
7.230 |
-1.672 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.831 |
6.499 |
-1.668 |
C4H4O |
Furan |
5.567 |
7.230 |
-1.663 |
H2Se |
Hydrogen selenide |
3.113 |
4.770 |
-1.657 |
BrCN |
Cyanogen bromide |
4.167 |
5.824 |
-1.657 |
C7H16 |
heptane |
11.717 |
13.371 |
-1.653 |
C6H12 |
Cyclohexane |
9.349 |
11.000 |
-1.651 |
C6H12 |
Cyclohexane |
9.350 |
11.000 |
-1.650 |
C6H10O |
cyclohexanone |
9.429 |
11.061 |
-1.632 |
C6H10O |
cyclohexanone |
9.429 |
11.061 |
-1.632 |
CH2ClCH2OH |
2-Chloroethanol |
5.252 |
6.880 |
-1.629 |
CHCCH2CH3 |
1-Butyne |
5.791 |
7.410 |
-1.619 |
CH2CHCH2CH2CH3 |
1-pentene |
8.039 |
9.650 |
-1.611 |
C2H8N2 |
Ethylenediamine |
5.591 |
7.200 |
-1.609 |
C2H8N2 |
Ethylenediamine |
5.592 |
7.200 |
-1.608 |
C5H10 |
2-Pentene, (E)- |
8.247 |
9.839 |
-1.593 |
C5H12O |
Propane, 1-ethoxy- |
9.088 |
10.680 |
-1.591 |
CH3CH2CH2CN |
Butanenitrile |
6.809 |
8.400 |
-1.591 |
C2H5Br |
Ethyl bromide |
5.693 |
7.280 |
-1.588 |
C6H14 |
Hexane |
10.047 |
11.630 |
-1.583 |
C10H16 |
adamantane |
14.349 |
15.930 |
-1.581 |
C10H16 |
adamantane |
14.349 |
15.930 |
-1.581 |
C3H7OC3H7 |
di-n-propyl ether |
10.645 |
12.219 |
-1.575 |
C5H10O |
3-Pentanone |
8.360 |
9.930 |
-1.570 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.203 |
7.769 |
-1.567 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.203 |
7.769 |
-1.566 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.419 |
7.969 |
-1.551 |
C6H5NO2 |
Nitrobenzene |
10.713 |
12.259 |
-1.546 |
NH2CH2CH2CH3 |
1-Propanamine |
6.170 |
7.700 |
-1.530 |
C4H4S |
Thiophene |
7.487 |
9.010 |
-1.523 |
C4H4S |
Thiophene |
7.488 |
9.010 |
-1.522 |
C5H10 |
Cyclopentane |
7.648 |
9.170 |
-1.522 |
C5H10O |
2-Pentanone |
8.417 |
9.930 |
-1.513 |
C5H10O |
2-Pentanone |
8.417 |
9.930 |
-1.512 |
CH2CHCH2CH2CH3 |
1-pentene |
8.143 |
9.650 |
-1.507 |
CH2CHCH2CH2CH3 |
1-pentene |
8.143 |
9.650 |
-1.506 |
C5H8O |
Cyclopentanone |
7.751 |
9.250 |
-1.498 |
C5H12 |
Pentane |
8.382 |
9.879 |
-1.498 |
C3H4N2 |
1H-Imidazole |
5.593 |
7.090 |
-1.496 |
C5H12 |
Pentane |
8.383 |
9.879 |
-1.496 |
C3H7OC3H7 |
di-n-propyl ether |
10.734 |
12.219 |
-1.485 |
C4H10O |
Methyl propyl ether |
7.384 |
8.860 |
-1.476 |
C5H11N |
Piperidine |
8.850 |
10.320 |
-1.469 |
CH2CHCHO |
Acrolein |
4.934 |
6.379 |
-1.445 |
CH3CCH |
propyne |
4.108 |
5.550 |
-1.442 |
AsH3 |
Arsine |
4.032 |
5.468 |
-1.436 |
CH3COCH2CH3 |
2-Butanone |
6.761 |
8.190 |
-1.429 |
CH3COCH2CH3 |
2-Butanone |
6.763 |
8.190 |
-1.427 |
H2S |
Hydrogen sulfide |
2.204 |
3.631 |
-1.426 |
CF3Br |
Bromotrifluoromethane |
4.236 |
5.650 |
-1.415 |
CH3Cl |
Methyl chloride |
3.002 |
4.416 |
-1.414 |
C5H11N |
Piperidine |
8.912 |
10.320 |
-1.408 |
OCS |
Carbonyl sulfide |
3.686 |
5.090 |
-1.404 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.482 |
7.880 |
-1.399 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.482 |
7.880 |
-1.399 |
HBr |
hydrogen bromide |
2.230 |
3.616 |
-1.386 |
C4H2 |
Diacetylene |
5.427 |
6.811 |
-1.384 |
C4H6O2 |
2,3-Butanedione |
6.822 |
8.201 |
-1.378 |
CH2CHCH2CH3 |
1-Butene |
6.456 |
7.830 |
-1.374 |
PF3 |
Phosphorus trifluoride |
3.063 |
4.414 |
-1.351 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.649 |
8.000 |
-1.351 |
C2H5SC2H5 |
Diethyl sulfide |
9.203 |
10.549 |
-1.346 |
CF3Cl |
Methane, chlorotrifluoro- |
3.310 |
4.650 |
-1.340 |
CH3CH2COOH |
Propanoic Acid |
5.621 |
6.960 |
-1.340 |
CHOCH2CH2CH3 |
Butanal |
6.845 |
8.180 |
-1.335 |
CHOCH2CH2CH3 |
Butanal |
6.845 |
8.180 |
-1.335 |
C3H8O2 |
Methane, dimethoxy- |
6.369 |
7.700 |
-1.331 |
CHOCHCHCH3 |
2-Butenal |
7.175 |
8.500 |
-1.325 |
C4H10O |
2-Butanol, (.+/-.)- |
7.247 |
8.570 |
-1.323 |
CH2CO |
Ketene |
3.078 |
4.400 |
-1.322 |
CH2FCl |
fluorochloromethane |
3.193 |
4.509 |
-1.316 |
C3F8 |
perfluoropropane |
5.209 |
6.525 |
-1.315 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.745 |
8.049 |
-1.305 |
C2H2 |
Acetylene |
2.185 |
3.487 |
-1.302 |
CH2CHCHO |
Acrolein |
5.079 |
6.379 |
-1.300 |
C12H10 |
biphenyl |
18.341 |
19.640 |
-1.300 |
CH3CH(CH3)CH3 |
Isobutane |
6.714 |
8.009 |
-1.295 |
CH3CH(CH3)CH3 |
Isobutane |
6.715 |
8.009 |
-1.294 |
CH3CH2NH2 |
Ethylamine |
4.580 |
5.870 |
-1.290 |
C4H10O |
1-Butanol |
7.280 |
8.570 |
-1.290 |
CH3CH2CH2CH3 |
Butane |
6.739 |
8.020 |
-1.281 |
C3H8O3 |
1,2,3-Propanetriol |
6.581 |
7.860 |
-1.279 |
C3H8O3 |
1,2,3-Propanetriol |
6.581 |
7.860 |
-1.278 |
C4H10O |
Ethoxy ethane |
7.453 |
8.730 |
-1.277 |
C4H10O |
Ethoxy ethane |
7.453 |
8.730 |
-1.276 |
C6H5CN |
phenyl cyanide |
10.706 |
11.981 |
-1.275 |
C6H5CN |
phenyl cyanide |
10.708 |
11.981 |
-1.273 |
C3H7NO |
dimethylformamide |
6.537 |
7.809 |
-1.272 |
CH3CCCH3 |
2-Butyne |
6.219 |
7.480 |
-1.261 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.339 |
9.591 |
-1.252 |
SiH4 |
Silane |
3.527 |
4.777 |
-1.250 |
C4H8O2 |
Ethyl acetate |
7.380 |
8.620 |
-1.240 |
CH3SH |
Methanethiol |
3.947 |
5.186 |
-1.239 |
HCl |
Hydrogen chloride |
1.276 |
2.515 |
-1.239 |
CH2CHCH3 |
Propene |
4.778 |
5.990 |
-1.212 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.669 |
7.880 |
-1.211 |
C3H5Cl |
1-Propene, 3-chloro- |
6.203 |
7.400 |
-1.198 |
C2H6O2 |
1,2-Ethanediol |
4.516 |
5.710 |
-1.194 |
C2H6O2 |
1,2-Ethanediol |
4.516 |
5.710 |
-1.194 |
C2H4 |
Ethylene |
2.996 |
4.188 |
-1.192 |
C3H7ONO |
Propyl nitrite |
7.316 |
8.500 |
-1.183 |
C3H7ONO |
Propyl nitrite |
7.316 |
8.500 |
-1.183 |
O3 |
Ozone |
1.900 |
3.079 |
-1.180 |
C3H6 |
Cyclopropane |
4.462 |
5.640 |
-1.178 |
N2H4 |
Hydrazine |
2.288 |
3.460 |
-1.172 |
CH3CH2CHO |
Propanal |
5.205 |
6.350 |
-1.145 |
CHF2Cl |
difluorochloromethane |
3.298 |
4.440 |
-1.142 |
CHF2Cl |
difluorochloromethane |
3.298 |
4.440 |
-1.142 |
SeF6 |
Selenium hexafluoride |
4.189 |
5.320 |
-1.131 |
CH3COOCH3 |
methyl acetate |
5.683 |
6.811 |
-1.128 |
CH3COOCH3 |
methyl acetate |
5.683 |
6.811 |
-1.128 |
HCOOC2H5 |
Ethyl formate |
5.764 |
6.880 |
-1.116 |
C4H8O2 |
1,4-Dioxane |
7.314 |
8.430 |
-1.116 |
C4H8O2 |
1,4-Dioxane |
7.315 |
8.430 |
-1.115 |
C2H5CN |
ethyl cyanide |
5.126 |
6.240 |
-1.114 |
PH3 |
Phosphine |
3.124 |
4.237 |
-1.112 |
CH3COOH |
Acetic acid |
4.048 |
5.149 |
-1.102 |
CH2CCH2 |
allene |
4.594 |
5.690 |
-1.096 |
CH3CONH2 |
Acetamide |
4.574 |
5.670 |
-1.096 |
CH3CONH2 |
Acetamide |
4.574 |
5.670 |
-1.096 |
C4H5N |
(E)-2-Butenenitrile |
7.112 |
8.201 |
-1.088 |
CH3COCH3 |
Acetone |
5.184 |
6.270 |
-1.086 |
C2N2 |
Cyanogen |
3.943 |
5.015 |
-1.072 |
CH3OCH3 |
Dimethyl ether |
4.094 |
5.160 |
-1.066 |
CH3CH2OH |
Ethanol |
4.052 |
5.112 |
-1.061 |
B |
Boron atom |
1.971 |
3.030 |
-1.059 |
Ar |
Argon atom |
0.609 |
1.664 |
-1.055 |
CH3NO2 |
Methane, nitro- |
3.753 |
4.800 |
-1.047 |
C2F6 |
hexafluoroethane |
3.624 |
4.668 |
-1.044 |
C2F6 |
hexafluoroethane |
3.624 |
4.668 |
-1.044 |
C3H7OH |
1-Propanol |
5.635 |
6.670 |
-1.035 |
C3H7OH |
1-Propanol |
5.642 |
6.670 |
-1.028 |
CF3CHF2 |
pentafluoroethane |
3.609 |
4.623 |
-1.014 |
C3H6O3 |
1,3,5-Trioxane |
6.008 |
7.020 |
-1.012 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.661 |
6.670 |
-1.009 |
CHONH2 |
formamide |
3.074 |
4.080 |
-1.006 |
CHONH2 |
formamide |
3.074 |
4.080 |
-1.006 |
CH3OCHO |
methyl formate |
4.074 |
5.050 |
-0.976 |
SO2 |
Sulfur dioxide |
2.909 |
3.882 |
-0.973 |
C2H4O |
Ethylene oxide |
3.463 |
4.431 |
-0.967 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.583 |
4.549 |
-0.966 |
NO2 |
Nitrogen dioxide |
1.963 |
2.910 |
-0.948 |
SF6 |
Sulfur Hexafluoride |
3.580 |
4.490 |
-0.910 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.520 |
4.400 |
-0.879 |
SO3 |
Sulfur trioxide |
3.426 |
4.297 |
-0.871 |
NH3 |
Ammonia |
1.248 |
2.103 |
-0.854 |
N2O |
Nitrous oxide |
2.144 |
2.998 |
-0.854 |
CH3NH2 |
methyl amine |
2.911 |
3.754 |
-0.843 |
F2SO |
Thionyl Fluoride |
3.091 |
3.927 |
-0.836 |
B2H6 |
Diborane |
4.282 |
5.115 |
-0.833 |
HCN |
Hydrogen cyanide |
1.771 |
2.593 |
-0.823 |
C2H6 |
Ethane |
3.407 |
4.226 |
-0.819 |
CH3NHCH3 |
Dimethylamine |
4.629 |
5.447 |
-0.818 |
CH3NHCH3 |
Dimethylamine |
4.630 |
5.447 |
-0.817 |
NF3 |
Nitrogen trifluoride |
1.992 |
2.810 |
-0.817 |
C3H8 |
Propane |
5.111 |
5.921 |
-0.811 |
HCOOH |
Formic acid |
2.511 |
3.319 |
-0.808 |
CH3OH |
Methyl alcohol |
2.410 |
3.210 |
-0.800 |
CF4 |
Carbon tetrafluoride |
2.048 |
2.824 |
-0.776 |
CF4 |
Carbon tetrafluoride |
2.048 |
2.824 |
-0.776 |
CH3CN |
Acetonitrile |
3.507 |
4.280 |
-0.773 |
N(CH3)3 |
Trimethylamine |
6.305 |
7.076 |
-0.771 |
N(CH3)3 |
Trimethylamine |
6.305 |
7.076 |
-0.770 |
C3F6 |
hexafluoropropene |
5.080 |
5.838 |
-0.759 |
H2CO |
Formaldehyde |
2.015 |
2.770 |
-0.755 |
CHF3 |
Methane, trifluoro- |
2.046 |
2.801 |
-0.754 |
HCOOH |
Formic acid |
2.570 |
3.319 |
-0.750 |
CH2F2 |
Methane, difluoro- |
2.021 |
2.761 |
-0.739 |
C2H6 |
Ethane |
3.492 |
4.226 |
-0.735 |
H2O |
Water |
0.783 |
1.501 |
-0.718 |
GeF4 |
Germanium tetrafluoride |
3.361 |
4.050 |
-0.689 |
SiF4 |
Silicon tetrafluoride |
2.632 |
3.319 |
-0.688 |
C5H8 |
Spiropentane |
7.378 |
8.049 |
-0.672 |
C5H8 |
Spiropentane |
7.380 |
8.049 |
-0.669 |
BF3 |
Borane, trifluoro- |
1.751 |
2.420 |
-0.669 |
CO2 |
Carbon dioxide |
1.878 |
2.507 |
-0.629 |
CH3COCH3 |
Acetone |
5.646 |
6.270 |
-0.624 |
CH3CHO |
Acetaldehyde |
3.657 |
4.278 |
-0.621 |
C3H2N2 |
Malononitrile |
5.174 |
5.790 |
-0.616 |
C3H2N2 |
Malononitrile |
5.174 |
5.790 |
-0.616 |
C2H5F |
fluoroethane |
3.567 |
4.164 |
-0.597 |
C6F6 |
hexafluorobenzene |
8.987 |
9.580 |
-0.593 |
C6F6 |
hexafluorobenzene |
8.987 |
9.580 |
-0.593 |
PF5 |
Phosphorus pentafluoride |
3.063 |
3.650 |
-0.586 |
CH3F |
Methyl fluoride |
1.970 |
2.540 |
-0.570 |
CH4 |
Methane |
1.883 |
2.448 |
-0.565 |
FCN |
Cyanogen fluoride |
1.993 |
2.550 |
-0.557 |
O2 |
Oxygen diatomic |
1.011 |
1.562 |
-0.551 |
C5H12 |
Butane, 2-methyl- |
8.314 |
8.770 |
-0.455 |
C5H12 |
Butane, 2-methyl- |
8.314 |
8.770 |
-0.455 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
GeH4 |
Germane |
4.344 |
4.770 |
-0.426 |
F2 |
Fluorine diatomic |
0.748 |
1.160 |
-0.412 |
HF |
Hydrogen fluoride |
0.425 |
0.800 |
-0.375 |
Be |
Beryllium atom |
5.335 |
5.600 |
-0.265 |
B3N3H6 |
borazine |
7.766 |
8.000 |
-0.235 |
CO |
Carbon monoxide |
1.740 |
1.953 |
-0.213 |
C10H8 |
Azulene |
16.146 |
15.520 |
0.626 |
MgO |
magnesium oxide |
6.416 |
1.750 |
4.666 |
CaO |
Calcium monoxide |
10.501 |
2.841 |
7.660 |