III.G.11. |
Comparison of polarizabilities for HF/6-311+G(3df,2p)
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 36.490 | 39.999 | -3.509 |
NaLi | lithium sodium | 36.490 | 39.999 | -3.509 |
CH3CHClCH2CH3 | Butane, 2-chloro- | 9.077 | 12.499 | -3.422 |
SiH3Cl | chlorosilane | 5.699 | 9.113 | -3.414 |
SiH3Cl | chlorosilane | 5.700 | 9.113 | -3.414 |
TiCl4 | Titanium tetrachloride | 12.482 | 15.001 | -2.518 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | 9.177 | 11.301 | -2.124 |
C5H12O | 1-Pentanol | 9.465 | 11.581 | -2.115 |
BeH2 | beryllium dihydride | 2.772 | 4.340 | -1.569 |
BeH2 | beryllium dihydride | 2.772 | 4.340 | -1.569 |
C2H6O2S | Dimethyl sulfone | 6.925 | 8.401 | -1.476 |
C2H6O2S | Dimethyl sulfone | 6.925 | 8.401 | -1.476 |
N2O4 | Dinitrogen tetroxide | 5.100 | 6.495 | -1.395 |
N2O4 | Dinitrogen tetroxide | 5.100 | 6.495 | -1.395 |
C5H12 | Propane, 2,2-dimethyl- | 8.904 | 10.240 | -1.336 |
C6H12 | Cyclohexane | 9.773 | 11.000 | -1.227 |
C6H10O | cyclohexanone | 9.846 | 11.061 | -1.214 |
C10H16 | adamantane | 14.732 | 15.930 | -1.198 |
BCl3 | Borane, trichloro- | 7.552 | 8.700 | -1.148 |
BCl3 | Borane, trichloro- | 7.553 | 8.700 | -1.147 |
PCl3 | Phosphorus trichloride | 9.509 | 10.634 | -1.125 |
C3H8O2 | Methane, dimethoxy- | 6.577 | 7.700 | -1.122 |
C5H12O | Propane, 1-ethoxy- | 9.558 | 10.680 | -1.122 |
C5H11Cl | Pentane, 1-chloro- | 10.905 | 12.000 | -1.095 |
PF3 | Phosphorus trifluoride | 3.328 | 4.414 | -1.086 |
C5H10O | 3-Pentanone | 8.882 | 9.930 | -1.048 |
C5H10O | 3-Pentanone | 8.882 | 9.930 | -1.048 |
C4H10O | Methyl propyl ether | 7.833 | 8.860 | -1.027 |
CH3CH(NH2)CH3 | 2-Propanamine | 6.753 | 7.769 | -1.017 |
C5H10 | Cyclopentane | 8.155 | 9.170 | -1.015 |
C5H10 | Cyclopentane | 8.155 | 9.170 | -1.015 |
C5H11N | Piperidine | 9.313 | 10.320 | -1.006 |
Si2H6 | disilane | 8.405 | 9.410 | -1.005 |
Si2H6 | disilane | 8.405 | 9.410 | -1.005 |
C7H16 | heptane | 12.381 | 13.371 | -0.990 |
C5H10O | 2-Pentanone | 8.945 | 9.930 | -0.985 |
C6H14 | Hexane | 10.664 | 11.630 | -0.965 |
C2H8N2 | Ethylenediamine | 6.250 | 7.200 | -0.951 |
NH2CH2CH2CH3 | 1-Propanamine | 6.750 | 7.700 | -0.950 |
CH3COCH2CH3 | 2-Butanone | 7.255 | 8.190 | -0.935 |
C5H12 | Pentane | 8.956 | 9.879 | -0.924 |
C6H5OCH3 | Anisole | 12.181 | 13.100 | -0.918 |
CH3SOCH3 | Dimethyl sulfoxide | 7.052 | 7.969 | -0.918 |
C4H8O2 | 1,4-Dioxane | 7.520 | 8.430 | -0.910 |
CHBr3 | bromoform | 10.939 | 11.840 | -0.901 |
C6H5CHO | benzaldehyde | 11.908 | 12.800 | -0.893 |
C6H5CHO | benzaldehyde | 11.908 | 12.800 | -0.892 |
GeF4 | Germanium tetrafluoride | 3.167 | 4.050 | -0.883 |
CHOCH2CH2CH3 | Butanal | 7.299 | 8.180 | -0.881 |
C4H10O | Ethoxy ethane | 7.870 | 8.730 | -0.860 |
C4H10O | Ethoxy ethane | 7.873 | 8.730 | -0.857 |
C5H10 | 2-Pentene, (E)- | 8.995 | 9.839 | -0.845 |
C4H8O2 | Ethyl acetate | 7.781 | 8.620 | -0.839 |
CH3CH2Cl | Ethyl chloride | 5.752 | 6.590 | -0.838 |
SF6 | Sulfur Hexafluoride | 3.659 | 4.490 | -0.831 |
SF6 | Sulfur Hexafluoride | 3.659 | 4.490 | -0.831 |
C4H10O | 2-Butanol, (.+/-.)- | 7.739 | 8.570 | -0.830 |
SiCl4 | Silane, tetrachloro- | 10.440 | 11.269 | -0.830 |
C3H8O3 | 1,2,3-Propanetriol | 7.039 | 7.860 | -0.821 |
CS2 | Carbon disulfide | 7.945 | 8.749 | -0.804 |
CS2 | Carbon disulfide | 7.946 | 8.749 | -0.803 |
CH2CHCHCH2 | 1,3-Butadiene | 8.079 | 8.881 | -0.802 |
SO3 | Sulfur trioxide | 3.496 | 4.297 | -0.801 |
SO3 | Sulfur trioxide | 3.496 | 4.297 | -0.801 |
C2H3Br | vinyl bromide | 6.802 | 7.590 | -0.788 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 9.473 | 10.260 | -0.788 |
CH3CH2NH2 | Ethylamine | 5.087 | 5.870 | -0.782 |
C2H6O2 | 1,2-Ethanediol | 4.930 | 5.710 | -0.780 |
CH3SCH3 | Dimethyl sulfide | 6.776 | 7.550 | -0.774 |
CH3SCH3 | Dimethyl sulfide | 6.776 | 7.550 | -0.774 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 9.108 | 9.879 | -0.771 |
CH3CH2CH2CH3 | Butane | 7.261 | 8.020 | -0.758 |
CH3CH2CH2CH3 | Butane | 7.264 | 8.020 | -0.756 |
CH3CH(CH3)CH3 | Isobutane | 7.255 | 8.009 | -0.755 |
CH3CH(CH3)CH3 | Isobutane | 7.255 | 8.009 | -0.755 |
CH2Cl2 | Methylene chloride | 5.906 | 6.659 | -0.754 |
CH2Cl2 | Methylene chloride | 5.906 | 6.659 | -0.754 |
BrCN | Cyanogen bromide | 5.074 | 5.824 | -0.749 |
BrCN | Cyanogen bromide | 5.074 | 5.824 | -0.749 |
HCOOC2H5 | Ethyl formate | 6.135 | 6.880 | -0.745 |
C2H4S | Thiirane | 6.171 | 6.910 | -0.738 |
C2H4S | Thiirane | 6.171 | 6.910 | -0.738 |
CCl2O | Phosgene | 6.053 | 6.790 | -0.737 |
CH3COOCH3 | methyl acetate | 6.079 | 6.811 | -0.732 |
CH3CH2CHO | Propanal | 5.623 | 6.350 | -0.727 |
CH3CH2CHO | Propanal | 5.624 | 6.350 | -0.726 |
CH3COOH | Acetic acid | 4.435 | 5.149 | -0.715 |
CH3OCH3 | Dimethyl ether | 4.449 | 5.160 | -0.711 |
CH3OCH3 | Dimethyl ether | 4.450 | 5.160 | -0.710 |
C3H6O3 | 1,3,5-Trioxane | 6.320 | 7.020 | -0.699 |
C3H6O3 | 1,3,5-Trioxane | 6.320 | 7.020 | -0.699 |
CHOCHCHCH3 | 2-Butenal | 7.803 | 8.500 | -0.697 |
C6H10 | 1-Hexyne | 10.208 | 10.900 | -0.692 |
CHFCl2 | fluorodichloromethane | 5.929 | 6.611 | -0.681 |
CH3CH2OH | Ethanol | 4.433 | 5.112 | -0.680 |
CH3CH2OH | Ethanol | 4.433 | 5.112 | -0.679 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 9.441 | 10.120 | -0.679 |
CH2Br2 | dibromomethane | 8.011 | 8.680 | -0.669 |
CH2Br2 | dibromomethane | 8.011 | 8.680 | -0.669 |
CH3CH2SH | ethanethiol | 6.729 | 7.380 | -0.651 |
CH3CH2SH | ethanethiol | 6.729 | 7.380 | -0.651 |
C2H3Cl | Ethene, chloro- | 5.762 | 6.410 | -0.649 |
C10H8 | naphthalene | 16.759 | 17.400 | -0.641 |
C10H8 | naphthalene | 16.759 | 17.400 | -0.641 |
CH3CH2SH | ethanethiol | 6.741 | 7.380 | -0.638 |
CH3CCCH3 | 2-Butyne | 6.847 | 7.480 | -0.633 |
CH3COCH3 | Acetone | 5.639 | 6.270 | -0.631 |
CH3COCH3 | Acetone | 5.640 | 6.270 | -0.630 |
C3H6 | Cyclopropane | 5.010 | 5.640 | -0.630 |
C3H6 | Cyclopropane | 5.010 | 5.640 | -0.630 |
SO2 | Sulfur dioxide | 3.258 | 3.882 | -0.625 |
SO2 | Sulfur dioxide | 3.258 | 3.882 | -0.624 |
C2F6 | hexafluoroethane | 4.047 | 4.668 | -0.621 |
CH3OCHO | methyl formate | 4.436 | 5.050 | -0.614 |
C2H4O | Ethylene oxide | 3.817 | 4.431 | -0.614 |
C2H4O | Ethylene oxide | 3.817 | 4.431 | -0.613 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 7.391 | 8.000 | -0.610 |
SiF4 | Silicon tetrafluoride | 2.713 | 3.319 | -0.606 |
CH2CHCHO | Acrolein | 5.775 | 6.379 | -0.604 |
C3H7OH | 1-Propanol | 6.077 | 6.670 | -0.593 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 9.005 | 9.591 | -0.585 |
CF3Br | Bromotrifluoromethane | 5.077 | 5.650 | -0.573 |
CH3CONH2 | Acetamide | 5.100 | 5.670 | -0.570 |
CH3CHOHCH3 | Isopropyl alcohol | 6.103 | 6.670 | -0.567 |
SiH4 | Silane | 4.215 | 4.777 | -0.562 |
SiH4 | Silane | 4.216 | 4.777 | -0.562 |
SiH4 | Silane | 4.216 | 4.777 | -0.562 |
N2H4 | Hydrazine | 2.898 | 3.460 | -0.562 |
N2H4 | Hydrazine | 2.898 | 3.460 | -0.562 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 7.606 | 8.161 | -0.554 |
C6H5OH | phenol | 10.355 | 10.909 | -0.554 |
C5H5N | Pyridine | 8.944 | 9.493 | -0.549 |
CF3Cl | Methane, chlorotrifluoro- | 4.105 | 4.650 | -0.545 |
CF3Cl | Methane, chlorotrifluoro- | 4.105 | 4.650 | -0.545 |
NF3 | Nitrogen trifluoride | 2.266 | 2.810 | -0.543 |
NF3 | Nitrogen trifluoride | 2.267 | 2.810 | -0.543 |
C2H5CN | ethyl cyanide | 5.702 | 6.240 | -0.538 |
CH3Br | methyl bromide | 5.077 | 5.610 | -0.533 |
CH3Br | methyl bromide | 5.077 | 5.610 | -0.533 |
CH2CHCH2CH2CH3 | 1-pentene | 9.126 | 9.650 | -0.523 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.358 | 7.880 | -0.523 |
CH3NO2 | Methane, nitro- | 4.277 | 4.800 | -0.522 |
CH3NO2 | Methane, nitro- | 4.277 | 4.800 | -0.522 |
C6H5F | Fluorobenzene | 9.679 | 10.200 | -0.521 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.880 | 4.400 | -0.519 |
CH2F2 | Methane, difluoro- | 2.244 | 2.761 | -0.516 |
CH2F2 | Methane, difluoro- | 2.244 | 2.761 | -0.516 |
C2N2 | Cyanogen | 4.500 | 5.015 | -0.515 |
C2N2 | Cyanogen | 4.500 | 5.015 | -0.515 |
CH3CCH | propyne | 5.035 | 5.550 | -0.515 |
CH3CCH | propyne | 5.035 | 5.550 | -0.515 |
C3H4N2 | 1H-Pyrazole | 6.716 | 7.230 | -0.514 |
PF5 | Phosphorus pentafluoride | 3.141 | 3.650 | -0.509 |
PF5 | Phosphorus pentafluoride | 3.141 | 3.650 | -0.509 |
CHF3 | Methane, trifluoro- | 2.307 | 2.801 | -0.494 |
CHF3 | Methane, trifluoro- | 2.307 | 2.801 | -0.493 |
HCOOH | Formic acid | 2.826 | 3.319 | -0.493 |
HCOOH | Formic acid | 2.826 | 3.319 | -0.493 |
HCOOH | Formic acid | 2.826 | 3.319 | -0.493 |
C4H4O | Furan | 6.751 | 7.230 | -0.479 |
BF3 | Borane, trifluoro- | 1.941 | 2.420 | -0.479 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.401 | 7.880 | -0.479 |
C4H4O | Furan | 6.752 | 7.230 | -0.477 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 7.556 | 8.030 | -0.474 |
CFCl3 | Trichloromonofluoromethane | 7.781 | 8.249 | -0.468 |
CF4 | Carbon tetrafluoride | 2.364 | 2.824 | -0.461 |
CH2CO | Ketene | 3.946 | 4.400 | -0.453 |
CH2CO | Ketene | 3.947 | 4.400 | -0.453 |
CH3OH | Methyl alcohol | 2.758 | 3.210 | -0.452 |
CH3OH | Methyl alcohol | 2.758 | 3.210 | -0.451 |
CH3OH | Methyl alcohol | 2.758 | 3.210 | -0.451 |
CH2FCl | fluorochloromethane | 4.059 | 4.509 | -0.451 |
HCOOH | Formic acid | 2.870 | 3.319 | -0.449 |
NO2 | Nitrogen dioxide | 2.464 | 2.910 | -0.446 |
NO2 | Nitrogen dioxide | 2.464 | 2.910 | -0.446 |
NO2 | Nitrogen dioxide | 2.464 | 2.910 | -0.446 |
H2CO | Formaldehyde | 2.327 | 2.770 | -0.443 |
H2CO | Formaldehyde | 2.327 | 2.770 | -0.443 |
H2CO | Formaldehyde | 2.327 | 2.770 | -0.443 |
P4 | Phosphorus tetramer | 13.147 | 13.589 | -0.442 |
O3 | Ozone | 2.639 | 3.079 | -0.441 |
O3 | Ozone | 2.639 | 3.079 | -0.441 |
N2O | Nitrous oxide | 2.559 | 2.998 | -0.439 |
N2O | Nitrous oxide | 2.559 | 2.998 | -0.439 |
N2O | Nitrous oxide | 2.559 | 2.998 | -0.439 |
C2H5Br | Ethyl bromide | 6.842 | 7.280 | -0.439 |
C2H5Br | Ethyl bromide | 6.842 | 7.280 | -0.439 |
CF2Cl2 | difluorodichloromethane | 5.935 | 6.370 | -0.435 |
CF2Cl2 | difluorodichloromethane | 5.936 | 6.370 | -0.434 |
C6H5CHCH2 | Styrene | 13.983 | 14.409 | -0.427 |
CH2CHCH2CH3 | 1-Butene | 7.407 | 7.830 | -0.423 |
CH2CHCHO | Acrolein | 5.959 | 6.379 | -0.421 |
CH2CHCHO | Acrolein | 5.959 | 6.379 | -0.420 |
C4H5N | (E)-2-Butenenitrile | 7.783 | 8.201 | -0.418 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7.744 | 8.150 | -0.406 |
HBr | hydrogen bromide | 3.212 | 3.616 | -0.403 |
HBr | hydrogen bromide | 3.212 | 3.616 | -0.403 |
H2Se | Hydrogen selenide | 4.368 | 4.770 | -0.402 |
H2Se | Hydrogen selenide | 4.368 | 4.770 | -0.402 |
AsH3 | Arsine | 5.067 | 5.468 | -0.401 |
C3H4N2 | 1H-Imidazole | 6.691 | 7.090 | -0.399 |
C6H5NH2 | aniline | 11.185 | 11.581 | -0.396 |
H2O | Water | 1.106 | 1.501 | -0.395 |
H2O | Water | 1.106 | 1.501 | -0.395 |
B2H6 | Diborane | 4.725 | 5.115 | -0.390 |
B2H6 | Diborane | 4.726 | 5.115 | -0.390 |
CCl4 | Carbon tetrachloride | 9.617 | 10.002 | -0.386 |
CCl4 | Carbon tetrachloride | 9.617 | 10.002 | -0.386 |
H2S | Hydrogen sulfide | 3.245 | 3.631 | -0.386 |
H2S | Hydrogen sulfide | 3.245 | 3.631 | -0.386 |
H2S | Hydrogen sulfide | 3.245 | 3.631 | -0.386 |
H | Hydrogen atom | 0.290 | 0.667 | -0.376 |
CH3Cl | Methyl chloride | 4.042 | 4.416 | -0.374 |
Cl2 | Chlorine diatomic | 4.236 | 4.610 | -0.374 |
Cl2 | Chlorine diatomic | 4.236 | 4.610 | -0.374 |
OCS | Carbonyl sulfide | 4.716 | 5.090 | -0.374 |
OCS | Carbonyl sulfide | 4.717 | 5.090 | -0.374 |
CH3Cl | Methyl chloride | 4.043 | 4.416 | -0.373 |
CH3Cl | Methyl chloride | 4.043 | 4.416 | -0.373 |
NH3 | Ammonia | 1.737 | 2.103 | -0.366 |
NH3 | Ammonia | 1.737 | 2.103 | -0.365 |
NH3 | Ammonia | 1.737 | 2.103 | -0.365 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
CH3NHCH3 | Dimethylamine | 5.086 | 5.447 | -0.361 |
CHCl3 | Chloroform | 7.774 | 8.129 | -0.356 |
CHCl3 | Chloroform | 7.775 | 8.129 | -0.354 |
C4H5N | Pyrrole | 7.590 | 7.940 | -0.350 |
C4H5N | Pyrrole | 7.590 | 7.940 | -0.350 |
CHF2Cl | difluorochloromethane | 4.094 | 4.440 | -0.346 |
C3H8 | Propane | 5.582 | 5.921 | -0.340 |
C3H8 | Propane | 5.582 | 5.921 | -0.340 |
C3H8 | Propane | 5.582 | 5.921 | -0.340 |
S | Sulfur atom | 2.578 | 2.900 | -0.322 |
S | Sulfur atom | 2.578 | 2.900 | -0.322 |
CH3F | Methyl fluoride | 2.223 | 2.540 | -0.317 |
CH3F | Methyl fluoride | 2.223 | 2.540 | -0.317 |
CH2CHCH3 | Propene | 5.674 | 5.990 | -0.316 |
CH2CHCH3 | Propene | 5.674 | 5.990 | -0.316 |
C2H6 | Ethane | 3.915 | 4.226 | -0.312 |
C2H6 | Ethane | 3.915 | 4.226 | -0.311 |
C2H6 | Ethane | 3.915 | 4.226 | -0.311 |
C6H5NO2 | Nitrobenzene | 11.954 | 12.259 | -0.306 |
CO2 | Carbon dioxide | 2.212 | 2.507 | -0.296 |
CO2 | Carbon dioxide | 2.212 | 2.507 | -0.296 |
CO2 | Carbon dioxide | 2.212 | 2.507 | -0.296 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.706 | 8.000 | -0.294 |
C2H5F | fluoroethane | 3.873 | 4.164 | -0.290 |
N(CH3)3 | Trimethylamine | 6.802 | 7.076 | -0.273 |
C6H5CH3 | toluene | 11.590 | 11.861 | -0.271 |
C2H5SC2H5 | Diethyl sulfide | 10.283 | 10.549 | -0.267 |
C3F6 | hexafluoropropene | 5.576 | 5.838 | -0.263 |
CH3CHO | Acetaldehyde | 4.022 | 4.278 | -0.257 |
CH3CHO | Acetaldehyde | 4.022 | 4.278 | -0.256 |
CH3CN | Acetonitrile | 4.026 | 4.280 | -0.254 |
CH3CN | Acetonitrile | 4.026 | 4.280 | -0.254 |
CH2CCl2 | Ethene, 1,1-dichloro- | 7.580 | 7.830 | -0.250 |
HCN | Hydrogen cyanide | 2.346 | 2.593 | -0.248 |
HCN | Hydrogen cyanide | 2.346 | 2.593 | -0.248 |
HCN | Hydrogen cyanide | 2.346 | 2.593 | -0.248 |
Si | Silicon atom | 5.140 | 5.380 | -0.240 |
C2H4 | Ethylene | 3.947 | 4.188 | -0.240 |
C2H4 | Ethylene | 3.947 | 4.188 | -0.240 |
C2H4 | Ethylene | 3.947 | 4.188 | -0.240 |
Cl | Chlorine atom | 1.941 | 2.180 | -0.239 |
HCl | Hydrogen chloride | 2.281 | 2.515 | -0.234 |
HCl | Hydrogen chloride | 2.281 | 2.515 | -0.234 |
HCl | Hydrogen chloride | 2.281 | 2.515 | -0.234 |
C2H2 | Acetylene | 3.265 | 3.487 | -0.222 |
C2H2 | Acetylene | 3.265 | 3.487 | -0.222 |
CHClCCl2 | Trichloroethylene | 9.540 | 9.751 | -0.211 |
HD | Deuterium hydride | 0.584 | 0.791 | -0.207 |
H2 | Hydrogen diatomic | 0.584 | 0.787 | -0.204 |
Al | Aluminum atom | 8.136 | 8.340 | -0.204 |
D2 | Deuterium diatomic | 0.584 | 0.783 | -0.200 |
NO | Nitric oxide | 1.511 | 1.698 | -0.187 |
NO | Nitric oxide | 1.511 | 1.698 | -0.187 |
NO | Nitric oxide | 1.511 | 1.698 | -0.187 |
HF | Hydrogen fluoride | 0.614 | 0.800 | -0.187 |
HF | Hydrogen fluoride | 0.614 | 0.800 | -0.187 |
CO | Carbon monoxide | 1.769 | 1.953 | -0.184 |
CO | Carbon monoxide | 1.769 | 1.953 | -0.184 |
CH3SH | Methanethiol | 5.005 | 5.186 | -0.181 |
CH3SH | Methanethiol | 5.005 | 5.186 | -0.181 |
CH3SH | Methanethiol | 5.005 | 5.186 | -0.181 |
O | Oxygen atom | 0.622 | 0.802 | -0.180 |
CH4 | Methane | 2.274 | 2.448 | -0.174 |
CH4 | Methane | 2.274 | 2.448 | -0.174 |
CH4 | Methane | 2.274 | 2.448 | -0.174 |
C6H6 | Benzene | 9.801 | 9.959 | -0.158 |
C6H6 | Benzene | 9.801 | 9.959 | -0.158 |
F | Fluorine atom | 0.408 | 0.557 | -0.149 |
Br2 | Bromine diatomic | 6.287 | 6.431 | -0.144 |
Br2 | Bromine diatomic | 6.287 | 6.431 | -0.144 |
P | Phosphorus atom | 3.487 | 3.630 | -0.143 |
P | Phosphorus atom | 3.487 | 3.630 | -0.143 |
P | Phosphorus atom | 3.487 | 3.630 | -0.143 |
FCN | Cyanogen fluoride | 2.431 | 2.550 | -0.119 |
F2 | Fluorine diatomic | 1.051 | 1.160 | -0.109 |
F2 | Fluorine diatomic | 1.051 | 1.160 | -0.109 |
O2 | Oxygen diatomic | 1.465 | 1.562 | -0.097 |
O2 | Oxygen diatomic | 1.465 | 1.562 | -0.097 |
O2 | Oxygen diatomic | 1.465 | 1.562 | -0.097 |
C6H5Cl | chlorobenzene | 11.769 | 11.861 | -0.092 |
N2 | Nitrogen diatomic | 1.621 | 1.710 | -0.089 |
N2 | Nitrogen diatomic | 1.621 | 1.710 | -0.089 |
N2 | Nitrogen diatomic | 1.621 | 1.710 | -0.089 |
PH3 | Phosphine | 4.150 | 4.237 | -0.087 |
PH3 | Phosphine | 4.150 | 4.237 | -0.087 |
PH3 | Phosphine | 4.150 | 4.237 | -0.087 |
N2 | Nitrogen diatomic | 1.639 | 1.710 | -0.071 |
C4H2 | Diacetylene | 6.749 | 6.811 | -0.062 |
C4H2 | Diacetylene | 6.749 | 6.811 | -0.062 |
C | Carbon atom | 1.712 | 1.760 | -0.048 |
C5H8 | Spiropentane | 8.030 | 8.049 | -0.020 |
C4H4S | Thiophene | 9.006 | 9.010 | -0.004 |
GeH4 | Germane | 4.818 | 4.770 | 0.048 |
GeH4 | Germane | 4.818 | 4.770 | 0.048 |
C3H2N2 | Malononitrile | 5.862 | 5.790 | 0.072 |
As4 | Arsenic tetramer | 17.405 | 17.293 | 0.112 |
C5H12 | Butane, 2-methyl- | 8.891 | 8.770 | 0.122 |
CH2CCH2 | allene | 5.865 | 5.690 | 0.175 |
CH2CCH2 | allene | 5.865 | 5.690 | 0.175 |
B | Boron atom | 3.214 | 3.030 | 0.184 |
C3H5Cl | 1-Propene, 3-chloro- | 7.631 | 7.400 | 0.231 |
C12H10 | biphenyl | 20.043 | 19.640 | 0.403 |
Li | Lithium atom | 25.174 | 24.330 | 0.844 |
Be | Beryllium atom | 6.752 | 5.600 | 1.152 |
Mg | Magnesium atom | 12.107 | 10.600 | 1.507 |
Mg | Magnesium atom | 12.107 | 10.600 | 1.507 |
CaO | Calcium monoxide | 4.389 | 2.841 | 1.549 |
CaO | Calcium monoxide | 4.389 | 2.841 | 1.549 |
Na | Sodium atom | 28.301 | 24.110 | 4.191 |
MgO | magnesium oxide | 9.367 | 1.750 | 7.617 |