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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/cc-pVQZ

species name calculated experimental difference
NO2 Nitrogen dioxide -22.085 2.910 -24.995
NO2 Nitrogen dioxide -19.670 2.910 -22.580
N2 Nitrogen diatomic -4.678 1.710 -6.388
NaLi lithium sodium 35.934 39.999 -4.065
SiH3Cl chlorosilane 5.784 9.113 -3.330
H2+ Hydrogen cation -1.744 0.469 -2.213
BeH2 beryllium dihydride 2.674 4.340 -1.666
PBr3 Phosphorus tribromide 12.906 14.380 -1.474
O3 Ozone 1.907 3.079 -1.172
BCl3 Borane, trichloro- 7.603 8.700 -1.097
Cl2CS Thiophosgene 8.525 9.573 -1.047
CH2Cl2 Methylene chloride 5.669 6.659 -0.991
CH2Br2 dibromomethane 7.699 8.680 -0.981
CS2 Carbon disulfide 7.823 8.749 -0.925
C2H4S Thiirane 6.074 6.910 -0.836
BrCN Cyanogen bromide 5.009 5.824 -0.814
H2Se Hydrogen selenide 3.979 4.770 -0.791
CH3SCH3 Dimethyl sulfide 6.779 7.550 -0.771
Cl2 Chlorine diatomic 3.842 4.610 -0.768
CH3Br methyl bromide 4.883 5.610 -0.727
Si2H6 disilane 8.692 9.410 -0.718
C6H5CHO benzaldehyde 12.100 12.800 -0.700
CCl4 Carbon tetrachloride 9.324 10.002 -0.678
CH3CH2SH ethanethiol 6.718 7.380 -0.661
CH2CHCHO Acrolein 5.728 6.379 -0.651
AsH3 Arsine 4.821 5.468 -0.647
CHCl3 Chloroform 7.497 8.129 -0.633
CH3CH2SH ethanethiol 6.761 7.380 -0.619
HBr hydrogen bromide 3.001 3.616 -0.614
CH3CCH propyne 4.948 5.550 -0.602
Br2 Bromine diatomic 5.857 6.431 -0.575
As4 Arsenic tetramer 16.720 17.293 -0.573
H2S Hydrogen sulfide 3.067 3.631 -0.563
C4H4O Furan 6.667 7.230 -0.563
H2S Hydrogen sulfide 3.068 3.631 -0.563
CF3Br Bromotrifluoromethane 5.104 5.650 -0.546
CH3SOCH3 Dimethyl sulfoxide 7.434 7.969 -0.535
C2H5Br Ethyl bromide 6.749 7.280 -0.531
P Phosphorus atom 3.101 3.630 -0.529
CH3Cl Methyl chloride 3.898 4.416 -0.518
CH3Cl Methyl chloride 3.899 4.416 -0.517
CF2Cl2 difluorodichloromethane 5.857 6.370 -0.514
CH2CHCHO Acrolein 5.875 6.379 -0.504
C2H4 Ethylene 3.687 4.188 -0.501
C2H4 Ethylene 3.687 4.188 -0.501
CF3Cl Methane, chlorotrifluoro- 4.153 4.650 -0.497
N2H4 Hydrazine 2.976 3.460 -0.485
C3H6 Cyclopropane 5.159 5.640 -0.481
C2N2 Cyanogen 4.533 5.015 -0.481
NF3 Nitrogen trifluoride 2.339 2.810 -0.471
CH3CH2OH Ethanol 4.648 5.112 -0.464
CH3OCH3 Dimethyl ether 4.696 5.160 -0.464
CH3CH2CHO Propanal 5.891 6.350 -0.458
CH2CHCH3 Propene 5.533 5.990 -0.457
C2H4O Ethylene oxide 3.978 4.431 -0.452
O2 Oxygen diatomic 1.113 1.562 -0.449
CH2CO Ketene 3.952 4.400 -0.447
O2 Oxygen diatomic 1.116 1.562 -0.446
O2 Oxygen diatomic 1.116 1.562 -0.445
GeF4 Germanium tetrafluoride 3.608 4.050 -0.442
HCl Hydrogen chloride 2.074 2.515 -0.441
CH3CH2CH2CH3 Butane 7.579 8.020 -0.440
C2H2 Acetylene 3.047 3.487 -0.439
SiH4 Silane 4.343 4.777 -0.434
SiH4 Silane 4.343 4.777 -0.434
SF6 Sulfur Hexafluoride 4.063 4.490 -0.427
C2H5CN ethyl cyanide 5.823 6.240 -0.417
C4H10O Ethoxy ethane 8.335 8.730 -0.395
CH2F2 Methane, difluoro- 2.368 2.761 -0.392
NO Nitric oxide 1.313 1.698 -0.385
H2CO Formaldehyde 2.396 2.770 -0.373
H2CO Formaldehyde 2.398 2.770 -0.372
CH3COCH3 Acetone 5.913 6.270 -0.356
B2H6 Diborane 4.759 5.115 -0.356
B2H6 Diborane 4.759 5.115 -0.356
CH3NO2 Methane, nitro- 4.447 4.800 -0.353
SO2 Sulfur dioxide 3.531 3.882 -0.351
OCS Carbonyl sulfide 4.748 5.090 -0.342
CHF3 Methane, trifluoro- 2.464 2.801 -0.337
CH3OH Methyl alcohol 2.876 3.210 -0.334
CH3OH Methyl alcohol 2.876 3.210 -0.334
H2O Water 1.173 1.501 -0.328
H2O Water 1.173 1.501 -0.328
CHONH2 formamide 3.753 4.080 -0.327
CHONH2 formamide 3.753 4.080 -0.327
NH3 Ammonia 1.778 2.103 -0.324
NH3 Ammonia 1.779 2.103 -0.324
C6H6 Benzene 9.636 9.959 -0.323
HCN Hydrogen cyanide 2.282 2.593 -0.311
HCN Hydrogen cyanide 2.283 2.593 -0.310
N2O Nitrous oxide 2.688 2.998 -0.309
N2O Nitrous oxide 2.690 2.998 -0.308
C4H8O2 Ethyl acetate 8.313 8.620 -0.307
C3H7OH 1-Propanol 6.375 6.670 -0.295
CH3SH Methanethiol 4.901 5.186 -0.286
CH3SH Methanethiol 4.901 5.186 -0.286
HCOOH Formic acid 3.050 3.319 -0.270
HCOOH Formic acid 3.050 3.319 -0.270
SO3 Sulfur trioxide 4.032 4.297 -0.266
F2 Fluorine diatomic 0.901 1.160 -0.260
CH3NH2 methyl amine 3.495 3.754 -0.258
CH3NH2 methyl amine 3.495 3.754 -0.258
CH3F Methyl fluoride 2.304 2.540 -0.236
CH3F Methyl fluoride 2.305 2.540 -0.235
HCOOH Formic acid 3.100 3.319 -0.219
CH2CCH2 allene 5.476 5.690 -0.214
CH3CN Acetonitrile 4.069 4.280 -0.211
CO Carbon monoxide 1.769 1.953 -0.184
C2H6 Ethane 4.045 4.226 -0.181
C2H6 Ethane 4.045 4.226 -0.181
HF Hydrogen fluoride 0.631 0.800 -0.169
HF Hydrogen fluoride 0.631 0.800 -0.169
N2 Nitrogen diatomic 1.556 1.710 -0.154
N2 Nitrogen diatomic 1.556 1.710 -0.154
N2 Nitrogen diatomic 1.556 1.710 -0.154
CH4 Methane 2.301 2.448 -0.147
H2 Hydrogen diatomic 0.651 0.787 -0.137
H2 Hydrogen diatomic 0.651 0.787 -0.137
PF5 Phosphorus pentafluoride 3.516 3.650 -0.134
PH3 Phosphine 4.111 4.237 -0.126
PH3 Phosphine 4.111 4.237 -0.126
CO Carbon monoxide 1.835 1.953 -0.118
C3H8 Propane 5.808 5.921 -0.113
C3H8 Propane 5.809 5.921 -0.113
CO2 Carbon dioxide 2.425 2.507 -0.082
CO2 Carbon dioxide 2.425 2.507 -0.082
CH3CHO Acetaldehyde 4.201 4.278 -0.077
GeH4 Germane 4.767 4.770 -0.003
Li Lithium atom 24.454 24.330 0.124
Be Beryllium atom 6.212 5.600 0.612
CaO Calcium monoxide 10.503 2.841 7.663