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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for wB97X-D/3-21G*

species name calculated experimental difference
C4H8O2 Butanoic acid 6.411    
C60 Buckminsterfullerene 62.468 79.000 -16.532
C24H12 Coronene 35.370 42.499 -7.130
C16H10 Pyrene 22.849 29.720 -6.870
C14H10 Anthracene 20.632 26.700 -6.068
C14H10 Phenanthrene 19.494 24.779 -5.285
CH3CHClCH2CH3 Butane, 2-chloro- 7.341 12.499 -5.159
ClF3 Chlorine trifluoride 2.468 7.483 -5.015
C6H5Br bromobenzene 9.804 14.700 -4.896
SiH3Cl chlorosilane 4.237 9.113 -4.876
SiH3Cl chlorosilane 4.241 9.113 -4.873
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.341 17.886 -4.544
ClF3 Chlorine trifluoride 2.946 7.483 -4.538
PBr3 Phosphorus tribromide 9.898 14.380 -4.482
TiCl4 Titanium tetrachloride 10.735 15.001 -4.266
CH2ClCH2CH3 Propane, 1-chloro- 5.827 10.000 -4.173
C10H8 naphthalene 13.279 17.400 -4.121
CH2ClCH2CH3 Propane, 1-chloro- 5.899 10.000 -4.101
(CH3)3CC(CH3)3 tetramethylbutane 11.640 15.610 -3.969
(CH3)3CC(CH3)3 tetramethylbutane 11.649 15.610 -3.961
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.408 11.301 -3.892
CHBr3 bromoform 7.985 11.840 -3.855
C9H20 Nonane 13.664 17.370 -3.706
C12H10 biphenyl 15.952 19.640 -3.688
C6H5CHCH2 Styrene 10.821 14.409 -3.588
C5H12O 1-Pentanol 8.040 11.581 -3.541
PCl3 Phosphorus trichloride 7.093 10.634 -3.541
SiCl4 Silane, tetrachloro- 7.749 11.269 -3.520
C6H5CHO benzaldehyde 9.302 12.800 -3.499
C6H5CHO benzaldehyde 9.308 12.800 -3.492
GeCl4 Germanium Tetrachloride 9.010 12.490 -3.480
C6H5OCH3 Anisole 9.691 13.100 -3.408
CH2CHCHCH2 1,3-Butadiene 5.513 8.881 -3.368
AsCl3 Arsenous trichloride 8.015 11.370 -3.355
C6H15N triethylamine 10.061 13.380 -3.319
CCl3CHO trichloroacetaldehyde 7.253 10.500 -3.247
CH2ClCHCl2 1,1,2-trichloroethane 7.028 10.260 -3.233
CSe2 Carbon diselenide 8.092 11.269 -3.177
C6H4Cl2 1,3-dichlorobenzene 10.583 13.729 -3.146
BBr3 Boron tribromide 8.255 11.351 -3.096
C8H18 Octane 12.155 15.239 -3.084
C5H11Cl Pentane, 1-chloro- 8.935 12.000 -3.065
C6H5NH2 aniline 8.537 11.581 -3.043
BCl3 Borane, trichloro- 5.698 8.700 -3.002
BCl3 Borane, trichloro- 5.702 8.700 -2.998
CH3CCl3 Ethane, 1,1,1-trichloro- 7.127 10.120 -2.992
C6H5OH phenol 7.921 10.909 -2.988
CCl4 Carbon tetrachloride 7.016 10.002 -2.986
CH2Br2 dibromomethane 5.717 8.680 -2.963
CCl4 Carbon tetrachloride 7.042 10.002 -2.960
CH2Br2 dibromomethane 5.721 8.680 -2.960
CH2CHCHCH2 1,3-Butadiene 5.934 8.881 -2.947
C6H5Cl chlorobenzene 8.917 11.861 -2.944
CH3CHBrCH3 i-propyl bromide 6.663 9.600 -2.937
C6H4O2 parabenzoquinone 8.298 11.229 -2.932
Cl2CS Thiophosgene 6.656 9.573 -2.916
C4H4N2O2 Uracil 7.177 10.090 -2.913
C6H5NO2 Nitrobenzene 9.371 12.259 -2.888
C6H5F Fluorobenzene 7.325 10.200 -2.875
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.544 8.401 -2.857
C10H16 adamantane 13.099 15.930 -2.831
C6H5CH3 toluene 9.034 11.861 -2.827
C6H12 hex-1-ene 8.870 11.650 -2.780
CS2 Carbon disulfide 5.973 8.749 -2.776
C5H12 Propane, 2,2-dimethyl- 7.465 10.240 -2.774
CS2 Carbon disulfide 5.977 8.749 -2.771
C5H5N Pyridine 6.738 9.493 -2.755
C7H16 heptane 10.620 13.371 -2.751
CHClCCl2 Trichloroethylene 7.008 9.751 -2.742
C2H3Br vinyl bromide 4.854 7.590 -2.736
C6H10 1-Hexyne 8.179 10.900 -2.721
HCCCl Chloroacetylene 3.356 6.070 -2.713
C2H6O2S Dimethyl sulfone 5.692 8.401 -2.708
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.395 8.030 -2.635
C6H6 Benzene 7.334 9.959 -2.626
C6H6 Benzene 7.336 9.959 -2.624
CFCl3 Trichloromonofluoromethane 5.631 8.249 -2.618
C6H5CN phenyl cyanide 9.382 11.981 -2.599
C3H7OC3H7 di-n-propyl ether 9.627 12.219 -2.593
As4 Arsenic tetramer 14.705 17.293 -2.588
C6H12 Cyclohexane 8.414 11.000 -2.586
As4 Arsenic tetramer 14.712 17.293 -2.581
CHCl3 Chloroform 5.554 8.129 -2.575
CHCl3 Chloroform 5.554 8.129 -2.575
C6H10O cyclohexanone 8.486 11.061 -2.575
C4H5N Pyrrole 5.382 7.940 -2.558
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.593 8.150 -2.558
C3F8 perfluoropropane 3.977 6.525 -2.548
CH2Cl2 Methylene chloride 4.124 6.659 -2.535
CH2Cl2 Methylene chloride 4.126 6.659 -2.534
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.351 9.879 -2.529
C6H14 Hexane 9.123 11.630 -2.506
C5H10O 3-Pentanone 7.434 9.930 -2.496
C3H7OC3H7 di-n-propyl ether 9.732 12.219 -2.488
C6H12 Cyclohexane 8.536 11.000 -2.464
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.543 8.000 -2.458
C2H8N2 Ethylenediamine 4.746 7.200 -2.455
CH3CHCl2 Ethane, 1,1-dichloro- 5.706 8.161 -2.455
C5H12O Propane, 1-ethoxy- 8.231 10.680 -2.449
C5H10 2-Pentene, (E)- 7.399 9.839 -2.440
C5H10O 2-Pentanone 7.500 9.930 -2.430
C5H10O 2-Pentanone 7.500 9.930 -2.429
CH2CHCH2CH2CH3 1-pentene 7.240 9.650 -2.410
CHFCl2 fluorodichloromethane 4.202 6.611 -2.408
N2O4 Dinitrogen tetroxide 4.102 6.495 -2.393
C5H11N Piperidine 7.934 10.320 -2.386
N2O4 Dinitrogen tetroxide 4.114 6.495 -2.381
C3H4N2 1H-Pyrazole 4.852 7.230 -2.378
C2H3Cl Ethene, chloro- 4.035 6.410 -2.376
CH2CCl2 Ethene, 1,1-dichloro- 5.454 7.830 -2.376
CH3CH2CH2Br n-propyl bromide 6.695 9.070 -2.375
Si2H6 disilane 7.036 9.410 -2.374
CH3CH2CH2CN Butanenitrile 6.051 8.400 -2.349
C4H4O Furan 4.886 7.230 -2.344
C4H4O Furan 4.886 7.230 -2.344
CCl2O Phosgene 4.460 6.790 -2.330
CH3SCH3 Dimethyl sulfide 5.222 7.550 -2.328
CH3SCH3 Dimethyl sulfide 5.231 7.550 -2.319
C5H11N Piperidine 8.011 10.320 -2.309
CH2CHCH2CH2CH3 1-pentene 7.351 9.650 -2.299
CHCCH2CH3 1-Butyne 5.117 7.410 -2.293
P4 Phosphorus tetramer 11.299 13.589 -2.289
CH3CH(NH2)CH3 2-Propanamine 5.489 7.769 -2.281
C4H6O2 2,3-Butanedione 5.923 8.201 -2.278
C4H6O2 2,3-Butanedione 5.924 8.201 -2.277
C4H6O2 2,3-Butanedione 5.924 8.201 -2.277
C5H12 Pentane 7.609 9.879 -2.270
Br2 Bromine diatomic 4.161 6.431 -2.270
Br2 Bromine diatomic 4.162 6.431 -2.269
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.733 8.000 -2.268
CHOCHCHCH3 2-Butenal 6.236 8.500 -2.264
C5H8O Cyclopentanone 6.989 9.250 -2.261
C3H4N2 1H-Imidazole 4.831 7.090 -2.259
C3H8O2 Methane, dimethoxy- 5.441 7.700 -2.258
CH3SOCH3 Dimethyl sulfoxide 5.716 7.969 -2.254
C4H4S Thiophene 6.757 9.010 -2.253
C3H7NO dimethylformamide 5.559 7.809 -2.251
NH2CH2CH2CH3 1-Propanamine 5.459 7.700 -2.241
CH3CH2SH ethanethiol 5.157 7.380 -2.222
CH3CH2Cl Ethyl chloride 4.377 6.590 -2.213
CF2Cl2 difluorodichloromethane 4.164 6.370 -2.206
CH3CH2SH ethanethiol 5.175 7.380 -2.204
CH3CH2SH ethanethiol 5.175 7.380 -2.204
BrCN Cyanogen bromide 3.621 5.824 -2.203
CF2Cl2 difluorodichloromethane 4.170 6.370 -2.201
BrCN Cyanogen bromide 3.625 5.824 -2.198
C4H10O Methyl propyl ether 6.664 8.860 -2.196
CH3COCH2CH3 2-Butanone 5.995 8.190 -2.195
C4H2 Diacetylene 4.618 6.811 -2.193
C3H7NO dimethylformamide 5.626 7.809 -2.183
C3H7NO dimethylformamide 5.627 7.809 -2.183
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.317 6.499 -2.182
CH3COCH2CH3 2-Butanone 6.012 8.190 -2.178
C2H5SC2H5 Diethyl sulfide 8.375 10.549 -2.174
CF3Br Bromotrifluoromethane 3.481 5.650 -2.169
CF3Br Bromotrifluoromethane 3.484 5.650 -2.166
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.333 6.499 -2.166
C5H9N Propanenitrile, 2,2-dimethyl- 7.435 9.591 -2.156
C2H4S Thiirane 4.759 6.910 -2.151
C3H8O3 1,2,3-Propanetriol 5.716 7.860 -2.144
CHOCH2CH2CH3 Butanal 6.042 8.180 -2.138
C5H10 Cyclopentane 7.033 9.170 -2.137
C2H5Br Ethyl bromide 5.147 7.280 -2.133
C2H5Br Ethyl bromide 5.154 7.280 -2.126
SeF6 Selenium hexafluoride 3.201 5.320 -2.118
CH3I methyl iodide 5.210 7.325 -2.115
C4H10O 2-Butanol, (.+/-.)- 6.470 8.570 -2.100
CH2ClCH2OH 2-Chloroethanol 4.781 6.880 -2.100
CH2CHCHO Acrolein 4.285 6.379 -2.095
CH3CCCH3 2-Butyne 5.388 7.480 -2.092
CH3CH2COOH Propanoic Acid 4.883 6.960 -2.077
C4H8O2 Ethyl acetate 6.555 8.620 -2.065
C4H4O2 2-Oxetanone, 4-methylene- 5.940 8.000 -2.060
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.821 7.880 -2.060
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.994 8.049 -2.055
PF3 Phosphorus trifluoride 2.373 4.414 -2.041
C4H5N (E)-2-Butenenitrile 6.164 8.201 -2.037
C4H10O 1-Butanol 6.534 8.570 -2.035
CH3Br methyl bromide 3.576 5.610 -2.034
Cl2 Chlorine diatomic 2.577 4.610 -2.033
C4H10O 1-Butanol 6.537 8.570 -2.032
CH3Br methyl bromide 3.578 5.610 -2.032
SF6 Sulfur Hexafluoride 2.461 4.490 -2.029
BeH2 beryllium dihydride 2.314 4.340 -2.027
C3H8O2 Methane, dimethoxy- 5.676 7.700 -2.024
SF6 Sulfur Hexafluoride 2.470 4.490 -2.020
CH2CHCH2CH3 1-Butene 5.819 7.830 -2.011
CH2CHCH2CH3 1-Butene 5.819 7.830 -2.011
C3H7ONO Propyl nitrite 6.500 8.500 -2.000
C4H10O Ethoxy ethane 6.730 8.730 -2.000
C4H10O Ethoxy ethane 6.742 8.730 -1.988
CH3CCH propyne 3.575 5.550 -1.975
CH3CCH propyne 3.577 5.550 -1.973
C3H5Cl 1-Propene, 3-chloro- 5.428 7.400 -1.972
HI Hydrogen iodide 3.496 5.453 -1.957
C2F6 hexafluoroethane 2.714 4.668 -1.954
CH2CHCHO Acrolein 4.430 6.379 -1.949
CH2CHCHO Acrolein 4.432 6.379 -1.948
CH3CH2CH2CH3 Butane 6.087 8.020 -1.933
C6F6 hexafluorobenzene 7.649 9.580 -1.931
CH3CHCHCH3 2-Butene, (E)- 5.955 7.880 -1.925
CH3CH(CH3)CH3 Isobutane 6.086 8.009 -1.923
CF3Cl Methane, chlorotrifluoro- 2.732 4.650 -1.918
CF3Cl Methane, chlorotrifluoro- 2.734 4.650 -1.916
H2Se Hydrogen selenide 2.857 4.770 -1.914
C4H8O2 1,4-Dioxane 6.530 8.430 -1.900
CH3CH2CH2CH3 Butane 6.124 8.020 -1.896
CH3CH2NH2 Ethylamine 4.000 5.870 -1.870
CF3CHF2 pentafluoroethane 2.785 4.623 -1.838
C3H7ONO Propyl nitrite 6.667 8.500 -1.833
CH3CONH2 Acetamide 3.859 5.670 -1.811
HCOOC2H5 Ethyl formate 5.073 6.880 -1.807
CH3COOCH3 methyl acetate 5.004 6.811 -1.806
C3F6 hexafluoropropene 4.038 5.838 -1.800
S Sulfur atom 1.103 2.900 -1.797
CH3CH2CHO Propanal 4.576 6.350 -1.773
OCS Carbonyl sulfide 3.330 5.090 -1.760
C3H6O3 1,3,5-Trioxane 5.260 7.020 -1.759
OCS Carbonyl sulfide 3.332 5.090 -1.758
C2H6O2 1,2-Ethanediol 3.966 5.710 -1.744
CH2CO Ketene 2.664 4.400 -1.736
CH2CO Ketene 2.665 4.400 -1.735
C2N2 Cyanogen 3.307 5.015 -1.708
C2H5CN ethyl cyanide 4.537 6.240 -1.703
AsH3 Arsine 3.766 5.468 -1.702
C2H5CN ethyl cyanide 4.540 6.240 -1.700
CH2CHCH3 Propene 4.296 5.990 -1.694
CH3COCH3 Acetone 4.577 6.270 -1.693
CH3COCH3 Acetone 4.577 6.270 -1.693
CF3CH2F 1,1,1,2-tetrafluoroethane 2.858 4.549 -1.691
CH2CHCH3 Propene 4.301 5.990 -1.689
CH3COOH Acetic acid 3.461 5.149 -1.688
CH3COCH3 Acetone 4.583 6.270 -1.687
HBr hydrogen bromide 1.937 3.616 -1.679
CH2FCl fluorochloromethane 2.867 4.509 -1.642
N2H4 Hydrazine 1.827 3.460 -1.633
CH3CHOHCH3 Isopropyl alcohol 5.045 6.670 -1.625
C3H7OH 1-Propanol 5.045 6.670 -1.625
C2H2 Acetylene 1.869 3.487 -1.617
C2H2 Acetylene 1.871 3.487 -1.616
CHONH2 formamide 2.466 4.080 -1.613
CHONH2 formamide 2.467 4.080 -1.612
H2S Hydrogen sulfide 2.022 3.631 -1.608
CHF2Cl difluorochloromethane 2.832 4.440 -1.607
H2S Hydrogen sulfide 2.024 3.631 -1.606
C3H7OH 1-Propanol 5.064 6.670 -1.606
CH3Cl Methyl chloride 2.817 4.416 -1.599
CH3Cl Methyl chloride 2.820 4.416 -1.596
CH2CCH2 allene 4.128 5.690 -1.562
CH2CCH2 allene 4.130 5.690 -1.560
CH3SH Methanethiol 3.628 5.186 -1.558
SiH4 Silane 3.219 4.777 -1.558
CH3SH Methanethiol 3.630 5.186 -1.556
SiH4 Silane 3.222 4.777 -1.556
SO3 Sulfur trioxide 2.742 4.297 -1.555
SO3 Sulfur trioxide 2.744 4.297 -1.554
C3H6 Cyclopropane 4.095 5.640 -1.545
C3H6 Cyclopropane 4.096 5.640 -1.544
CH3OCHO methyl formate 3.515 5.050 -1.535
CH3NO2 Methane, nitro- 3.265 4.800 -1.535
GeF4 Germanium tetrafluoride 2.516 4.050 -1.534
PF5 Phosphorus pentafluoride 2.117 3.650 -1.532
CH3COCH3 Acetone 4.742 6.270 -1.528
GeF4 Germanium tetrafluoride 2.523 4.050 -1.527
PF5 Phosphorus pentafluoride 2.123 3.650 -1.527
Xe Xenon atom 2.483 4.005 -1.522
F2SO Thionyl Fluoride 2.406 3.927 -1.521
CH3CF3 Ethane, 1,1,1-trifluoro- 2.880 4.400 -1.520
CH3OCH3 Dimethyl ether 3.642 5.160 -1.518
CH3OCH3 Dimethyl ether 3.646 5.160 -1.514
SO2 Sulfur dioxide 2.377 3.882 -1.505
CH3CH2OH Ethanol 3.608 5.112 -1.504
SO2 Sulfur dioxide 2.379 3.882 -1.503
CH3CH2OH Ethanol 3.612 5.112 -1.500
N(CH3)3 Trimethylamine 5.583 7.076 -1.493
C2H4 Ethylene 2.700 4.188 -1.487
C2H4 Ethylene 2.701 4.188 -1.486
SiF4 Silicon tetrafluoride 1.860 3.319 -1.459
NaLi lithium sodium 38.556 39.999 -1.444
O3 Ozone 1.645 3.079 -1.435
CF4 Carbon tetrafluoride 1.419 2.824 -1.406
CH3NHCH3 Dimethylamine 4.072 5.447 -1.375
C3H2N2 Malononitrile 4.427 5.790 -1.362
HCl Hydrogen chloride 1.187 2.515 -1.327
HCl Hydrogen chloride 1.187 2.515 -1.327
C5H8 Spiropentane 6.728 8.049 -1.321
NO2 Nitrogen dioxide 1.607 2.910 -1.303
C2H4O Ethylene oxide 3.128 4.431 -1.303
NO2 Nitrogen dioxide 1.609 2.910 -1.302
C2H4O Ethylene oxide 3.130 4.431 -1.301
PH3 Phosphine 2.941 4.237 -1.296
HCOOH Formic acid 2.024 3.319 -1.295
HCOOH Formic acid 2.025 3.319 -1.295
PH3 Phosphine 2.944 4.237 -1.292
CHF3 Methane, trifluoro- 1.512 2.801 -1.289
CHF3 Methane, trifluoro- 1.513 2.801 -1.288
C3H8 Propane 4.650 5.921 -1.271
C3H8 Propane 4.656 5.921 -1.265
N2O Nitrous oxide 1.741 2.998 -1.257
N2O Nitrous oxide 1.743 2.998 -1.255
HCOOH Formic acid 2.071 3.319 -1.249
CH3NH2 methyl amine 2.508 3.754 -1.246
CH3NH2 methyl amine 2.510 3.754 -1.244
C5H12 Butane, 2-methyl- 7.535 8.770 -1.235
CH3CN Acetonitrile 3.046 4.280 -1.234
CH3CN Acetonitrile 3.049 4.280 -1.231
NH3 Ammonia 0.908 2.103 -1.195
NH3 Ammonia 0.910 2.103 -1.193
NF3 Nitrogen trifluoride 1.647 2.810 -1.163
NF3 Nitrogen trifluoride 1.651 2.810 -1.159
CH2F2 Methane, difluoro- 1.608 2.761 -1.153
CH2F2 Methane, difluoro- 1.608 2.761 -1.153
BF3 Borane, trifluoro- 1.295 2.420 -1.125
CH3OH Methyl alcohol 2.108 3.210 -1.101
CH3CHO Acetaldehyde 3.177 4.278 -1.101
CH3OH Methyl alcohol 2.110 3.210 -1.100
CH3CHO Acetaldehyde 3.180 4.278 -1.098
C2H6 Ethane 3.134 4.226 -1.092
HCN Hydrogen cyanide 1.504 2.593 -1.090
HCN Hydrogen cyanide 1.506 2.593 -1.088
H2CO Formaldehyde 1.688 2.770 -1.082
H2CO Formaldehyde 1.688 2.770 -1.081
B2H6 Diborane 4.044 5.115 -1.071
B2H6 Diborane 4.054 5.115 -1.062
B3N3H6 borazine 6.941 8.000 -1.060
C2H6 Ethane 3.194 4.226 -1.032
C2H6 Ethane 3.196 4.226 -1.031
C2H5F fluoroethane 3.147 4.164 -1.017
CO2 Carbon dioxide 1.518 2.507 -0.990
CO2 Carbon dioxide 1.518 2.507 -0.989
N2 Nitrogen diatomic 0.734 1.710 -0.976
NaLi lithium sodium 39.067 39.999 -0.933
H2O Water 0.586 1.501 -0.915
H2O Water 0.587 1.501 -0.914
FCN Cyanogen fluoride 1.644 2.550 -0.906
GeH4 Germane 3.889 4.770 -0.881
GeH4 Germane 3.892 4.770 -0.878
CH3F Methyl fluoride 1.683 2.540 -0.857
CH3F Methyl fluoride 1.684 2.540 -0.856
O2 Oxygen diatomic 0.716 1.562 -0.846
O2 Oxygen diatomic 0.716 1.562 -0.846
NO Nitric oxide 0.875 1.698 -0.823
O2 Oxygen diatomic 0.789 1.562 -0.773
O2 Oxygen diatomic 0.790 1.562 -0.772
CH4 Methane 1.713 2.448 -0.735
CH4 Methane 1.714 2.448 -0.734
CO Carbon monoxide 1.241 1.953 -0.713
N2 Nitrogen diatomic 1.019 1.710 -0.691
N2 Nitrogen diatomic 1.021 1.710 -0.689
C10H8 Azulene 14.833 15.520 -0.687
C10H8 Azulene 14.834 15.520 -0.686
F2 Fluorine diatomic 0.485 1.160 -0.675
F2 Fluorine diatomic 0.486 1.160 -0.675
HF Hydrogen fluoride 0.244 0.800 -0.556
HF Hydrogen fluoride 0.244 0.800 -0.556
CO Carbon monoxide 1.467 1.953 -0.486
MgO magnesium oxide 7.761 1.750 6.011
CaO Calcium monoxide 13.456 2.841 10.616
CaO Calcium monoxide 13.503 2.841 10.662
K Potassium atom 70.455 43.400 27.055