National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/6-31G
Calculated values were scaled by 0.962.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3CONH2 Acetamide 20 A 259 414 155 0.626
CH3OH Methyl alcohol 12 A" 200 331 131 0.605
CH3COCH3 Acetone 12 A2 77 52 -25 1.486
C2H6O2S Dimethyl sulfone 6 A1 1013 775 -238 1.308
C2H6O2S Dimethyl sulfone 7 A1 703 540 -163 1.302
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.484
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.410
C2H6O2S Dimethyl sulfone 13 A2 326 197 -129 1.657
C2H6O2S Dimethyl sulfone 19 B1 396 262 -134 1.514
C2H6O2S Dimethyl sulfone 20 B1 262 156 -106 1.675
C2H6O2S Dimethyl sulfone 27 B2 465 295 -170 1.579
CH3NH2 methyl amine 9 A' 780 560 -220 1.393
CH3CH2NH2 Ethylamine 13 A' 773 596 -177 1.298
CHONH2 formamide 12 A" 289 514 226 0.561
HNCO Isocyanic acid 4 A' 777 539 -238 1.441
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.270
CBr2F2 Methane, dibromodifluoro- 3 A1 140 293 153 0.477
C2F6 hexafluoroethane 4 A1u 68 53 -15 1.283
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.277
CH3COOCH3 methyl acetate 26 A" 136 90 -46 1.509
CH3COOCH3 methyl acetate 27 A" 110 49 -61 2.256
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.828
CH3OCHO methyl formate 18 A" 130 86 -44 1.514
C4H9N Pyrrolidine 36 A" 65 47 -18 1.389
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.259
C5H8 Cyclopentene 18 A' 254 113 -141 2.248
C4H8 cyclobutane 6 A1 199 143 -56 1.387
C2H4O3 trioxolane124 21 B 193 148 -45 1.303
N2H4 Hydrazine 6 A 780 621 -159 1.257
N2H4 Hydrazine 12 B 966 566 -400 1.705
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.467
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.685
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 16 A" 984 782 -202 1.258
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.014
C3H6O Oxetane 23 B2 1228 942 -286 1.304
C3O2 Carbon suboxide 7 Πu 61 142 81 0.430
HCNO fulminic acid 5 Π 224 350 126 0.641
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
COBr2 Carbonic dibromide 4 B1 757 480 -277 1.578
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.629
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.280
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.407
CH3SSCH3 Disulfide, dimethyl 10 A 509 408 -101 1.248
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.262
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.580
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
C2F2 difluoroacetylene 4 Πg 270 153 -117 1.767
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1640 -1330 1.811
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1451 -1478 2.019
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1382 -343 1.248
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1060 -326 1.308
C5H8O Methyl cyclopropyl ketone 10 A' 1352 966 -386 1.400
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.357
C5H8O Methyl cyclopropyl ketone 12 A' 1170 733 -437 1.595
C5H8O Methyl cyclopropyl ketone 13 A' 1096 369 -727 2.972
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3044 2016 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1445 580 0.599
C5H8O Methyl cyclopropyl ketone 32 A" 822 1192 370 0.690
C5H8O Methyl cyclopropyl ketone 33 A" 601 1045 444 0.575
C5H8O Methyl cyclopropyl ketone 34 A" 265 594 329 0.446
C4H6O Cyclobutanone 13 A2 909 660 -249 1.378
CaO Calcium monoxide 1 Σ 732 534 -198 1.370
GeO2 Germanium dioxide 3 Πu 196 124 -72 1.578
LiOH lithium hydroxide 3 Π 257 421 165 0.609
NaOH sodium hydroxide 3 Π 300 211 -89 1.422
SiF2 Silicon difluoride 2 A1 345 276 -69 1.251
SiF2+ Silicon difluoride cation 2 A1 350 232 -118 1.509
SiF2 Silicon difluoride 2 A1 278 216 -62 1.289
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
CCl2 dichloromethylene 3 B2 758 584 -174 1.298
FCO+ Carbonyl fluoride cation 3 Π 650 481 -169 1.350
CH3OO methylperoxy radical 12 A" 170 115 -55 1.478
C4H9N Cyclobutylamine 21 A' 174 129 -45 1.354
SF6 Sulfur Hexafluoride 1 A1g 774 579 -194 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 376 -240 1.637
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.663
SF6 Sulfur Hexafluoride 6 T2u 347 206 -141 1.685
CH2OH Hydroxymethyl radical 9 A 234 383 149 0.611
ClCO carbonyl monochloride 2 A' 570 442 -128 1.289
ClCO carbonyl monochloride 3 A' 335 189 -146 1.773
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.761
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.510
SO2F2 Sulfuryl fluoride 1 A1 1269 879 -390 1.444
SO2F2 Sulfuryl fluoride 2 A1 848 638 -210 1.330
SO2F2 Sulfuryl fluoride 3 A1 544 338 -206 1.609
SO2F2 Sulfuryl fluoride 4 A1 385 218 -167 1.763
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.757
SO2F2 Sulfuryl fluoride 6 B1 885 689 -196 1.285
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.737
SO2F2 Sulfuryl fluoride 8 B2 1502 992 -510 1.514
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.677
OH- hydroxide anion 1 Σ 3738 3052 -687 1.225
CHCl2 dichloromethyl radical 4 A' 190 274 84 0.694
CCl carbon monochloride 1 Σ 877 687 -190 1.276
SO2 Sulfur dioxide 1 A1 1151 866 -286 1.330
SO2 Sulfur dioxide 2 A1 518 374 -143 1.383
SO2 Sulfur dioxide 3 B2 1362 965 -397 1.411
SO3 Sulfur trioxide 1 A1' 1065 741 -324 1.436
SO3 Sulfur trioxide 2 A2" 498 275 -223 1.812
SO3 Sulfur trioxide 3 E' 1391 946 -445 1.471
SO3 Sulfur trioxide 4 E' 530 335 -195 1.584
SeS- selenium monosulfide anion 1 Σ 469 373 -96 1.257
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.426
HClO4 perchloric acid 2 A' 1307 1011 -296 1.293
HClO4 perchloric acid 3 A' 1180 726 -454 1.626
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 464 -247 1.532
HClO4 perchloric acid 6 A' 569 290 -279 1.962
HClO4 perchloric acid 7 A' 548 276 -272 1.987
HClO4 perchloric acid 8 A' 405 190 -215 2.132
HClO4 perchloric acid 9 A" 1242 724 -518 1.715
HClO4 perchloric acid 10 A" 576 293 -283 1.968
HClO4 perchloric acid 11 A" 408 201 -207 2.032
HClO4 perchloric acid 12 A" 191 -97 -288 -1.974
ClFO3 Perchloryl fluoride 1 A1 1061 648 -413 1.638
ClFO3 Perchloryl fluoride 2 A1 715 505 -210 1.416
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.967
ClFO3 Perchloryl fluoride 4 E 1315 744 -571 1.769
ClFO3 Perchloryl fluoride 5 E 589 294 -295 2.000
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.138
SiO2 silicon dioxide 3 Πu 273 173 -100 1.576
BF3+ boron trifluoride cation 3 E' 1662 770 -891 2.157
BF3+ boron trifluoride cation 4 E' 411 -190 -601 -2.166
PF5 Phosphorus pentafluoride 1 A1' 816 641 -175 1.272
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.389
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.392
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.462
NH3 Ammonia 2 A1 950 440 -510 2.159
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 591 -240 1.407
H2SO4 Sulfuric acid 5 A 548 343 -205 1.599
H2SO4 Sulfuric acid 6 A 422 275 -147 1.535
H2SO4 Sulfuric acid 7 A 379 210 -168 1.801
H2SO4 Sulfuric acid 8 A 224 141 -83 1.583
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 11 B 1157 925 -232 1.251
H2SO4 Sulfuric acid 12 B 882 653 -229 1.351
H2SO4 Sulfuric acid 13 B 558 324 -234 1.722
H2SO4 Sulfuric acid 14 B 506 307 -199 1.650
H2SO4 Sulfuric acid 15 B 288 182 -105 1.579
SOCl2 thionyl chloride 1 A' 1251 945 -306 1.324
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 3 A' 344 238 -106 1.445
SOCl2 thionyl chloride 4 A' 194 117 -77 1.655
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 2 A1 252 190 -62 1.329
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
H2O2 Hydrogen peroxide 4 A 371 81 -290 4.583
MgF2 Magnesium fluoride 3 Πu 165 108 -57 1.524
F2SO Thionyl Fluoride 1 A' 1335 988 -347 1.351
F2SO Thionyl Fluoride 3 A' 530 353 -178 1.503
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.731
F2SO Thionyl Fluoride 6 A" 393 261 -131 1.502
FOOF Perfluoroperoxide 1 A 1210 889 -321 1.361
NF3 Nitrogen trifluoride 4 E 492 394 -98 1.248
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.393
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.397
SF4 Sulfur tetrafluoride 1 A1 892 702 -190 1.270
SF4 Sulfur tetrafluoride 3 A1 532 362 -170 1.468
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.462
SF4 Sulfur tetrafluoride 7 B1 353 265 -88 1.334
SF4 Sulfur tetrafluoride 9 B2 475 366 -109 1.297
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.304
SeF6 Selenium hexafluoride 4 T1u 437 322 -115 1.355
SeF6 Selenium hexafluoride 5 T2g 405 293 -112 1.384
SeF6 Selenium hexafluoride 6 T2u 264 185 -79 1.429
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.337
BrF3 Bromine trifluoride 4 B1 242 194 -48 1.249
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.311
HSO3F Fluorosulfonic acid 2 A 1486 1130 -356 1.315
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 856 -294 1.344
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 611 -212 1.346
HSO3F Fluorosulfonic acid 7 A 562 340 -222 1.655
HSO3F Fluorosulfonic acid 8 A 551 321 -230 1.718
HSO3F Fluorosulfonic acid 9 A 518 317 -201 1.635
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.563
HSO3F Fluorosulfonic acid 11 A 390 218 -172 1.790
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.787
BrF5 bromine pentafluoride 1 A1 683 537 -146 1.272
BrF5 bromine pentafluoride 2 A1 587 467 -120 1.257
BrF5 bromine pentafluoride 3 A1 369 265 -104 1.394
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.417
BrF5 bromine pentafluoride 6 B2 281 171 -110 1.647
BrF5 bromine pentafluoride 8 E 415 298 -117 1.394
BrF5 bromine pentafluoride 9 E 237 157 -80 1.513
ClF3 Chlorine trifluoride 3 A1 328 194 -134 1.689
ClF3 Chlorine trifluoride 4 B1 328 227 -101 1.446
ClF3 Chlorine trifluoride 6 B2 442 281 -161 1.575
SO2Cl2 Sulfuryl chloride 1 A1 1205 829 -376 1.454
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.625
SO2Cl2 Sulfuryl chloride 4 A1 218 119 -99 1.827
SO2Cl2 Sulfuryl chloride 5 A2 282 164 -118 1.721
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.483
SO2Cl2 Sulfuryl chloride 7 B1 388 229 -159 1.696
SO2Cl2 Sulfuryl chloride 8 B2 1434 962 -472 1.490
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.679
ZnCN Zinc monocyanide 3 Π 212 142 -70 1.489
N2O Nitrous oxide 3 Π 596 438 -158 1.361
S2Cl2 Disulfur dichloride 1 A 546 425 -121 1.286
S2Cl2 Disulfur dichloride 2 A 466 371 -95 1.256
S2Cl2 Disulfur dichloride 3 A 202 151 -51 1.337
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.317
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.378
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.248
Cl3PO Phosphoryl chloride 1 A1 1322 1012 -310 1.306
Cl3PO Phosphoryl chloride 2 A1 481 353 -128 1.362
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.394
Cl3PO Phosphoryl chloride 4 E 590 444 -146 1.329
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.406
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.424
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.255
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.283
PCl5 Phosphorus pentachloride 1 A1' 395 291 -104 1.357
PCl5 Phosphorus pentachloride 2 A1' 370 229 -141 1.613
PCl5 Phosphorus pentachloride 3 A2" 465 360 -105 1.291
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.345
PCl5 Phosphorus pentachloride 5 E' 592 439 -153 1.350
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.402
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.617
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.381
OClO Chlorine dioxide 1 A1 946 665 -280 1.421
OClO Chlorine dioxide 2 A1 448 280 -167 1.596
OClO Chlorine dioxide 3 B2 1110 698 -412 1.589
S8 Octasulfur 2 A1 218 166 -52 1.311
S8 Octasulfur 3 B1 411 300 -111 1.370
S8 Octasulfur 4 B2 243 187 -56 1.297
S8 Octasulfur 6 E1 191 149 -42 1.279
S8 Octasulfur 8 E2 152 115 -37 1.327
S8 Octasulfur 10 E3 437 338 -99 1.291
S8 Octasulfur 11 E3 248 190 -58 1.307
N2O4 Dinitrogen tetroxide 9 B2u 265 201 -64 1.320
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
C3 carbon trimer 3 Πu 63 211 147 0.301
MgOH magnesium hydroxide 3 Π 188 315 127 0.597
PO2 Phosphorus dioxide 1 A1 1076 829 -247 1.298
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.256
PO2 Phosphorus dioxide 3 B2 1328 846 -482 1.570
CaOH Calcium monohydroxide 2 Σ 353 575 222 0.614
CaOH Calcium monohydroxide 3 Π 609 430 -179 1.416
P4 Phosphorus tetramer 2 E 361 289 -72 1.249
P4 Phosphorus tetramer 3 T2 467 373 -94 1.253
Cu2 Copper dimer 1 Σg 265 380 116 0.696
S3- Sulfur trimer anion 3 B2 594 447 -147 1.330
S3 Sulfur trimer 1 A1 581 465 -116 1.248
S3 Sulfur trimer 2 A1 281 199 -82 1.412
S3 Sulfur trimer 3 B2 680 513 -167 1.325
H2S2 Disulfane 4 A 417 328 -89 1.272
F3PO Phosphoryl fluoride 1 A1 1417 1101 -316 1.287
F3PO Phosphoryl fluoride 2 A1 873 682 -191 1.280
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.369
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.484
F3PO Phosphoryl fluoride 6 E 336 227 -109 1.483
ND3 Ammonia-d3 2 A1 748 337 -411 2.219
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.342
KrF2 Krypton difluoride 3 Πu 235 171 -64 1.373
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
SF5Cl sulfur chloropentafluoride 2 A1 707 550 -157 1.286
SF5Cl sulfur chloropentafluoride 3 A1 602 408 -194 1.476
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.466
SF5Cl sulfur chloropentafluoride 5 B1 625 301 -324 2.077
SF5Cl sulfur chloropentafluoride 7 B2 505 206 -299 2.450
SF5Cl sulfur chloropentafluoride 9 E 579 354 -225 1.637
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 397 158 -239 2.506
SF2 sulfur difluoride 2 A1 355 248 -107 1.433
SO+ sulfur monoxide cation 1 Σ 1360 1056 -304 1.288
HOClO Chlorous acid 3 A 978 713 -265 1.372
SiCl Clorosilylidyne 1 Σ 536 427 -109 1.255
H3O+ hydronium cation 2 A1 954 611 -343 1.561
ZnH2 Zinc hydride 3 Πu 633 496 -136 1.274
HS2 Thiosulfeno radical 3 A' 596 462 -134 1.290
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.339
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.267
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.306
SCl sulfur monochloride 1 Σ 577 454 -123 1.270
FO2 Dioxygen monofluoride 2 A' 579 356 -223 1.626
FO2 Dioxygen monofluoride 3 A' 376 201 -175 1.870
CaCl calcium monochloride 1 Σ 368 292 -76 1.259
PCl phosphorus chloride 1 Σ 551 436 -116 1.266
ClOO chloroperoxy radical 2 A' 414 250 -164 1.654
ClOO chloroperoxy radical 3 A' 201 114 -87 1.761
SiCl3 trichlorosilyl radical 1 A1 470 369 -101 1.274
SSO Disulfur monoxide 1 A' 1166 876 -291 1.332
SSO Disulfur monoxide 2 A' 679 510 -169 1.330
SSO Disulfur monoxide 3 A' 380 276 -104 1.376
OBrO OBrO 1 A1 799 616 -183 1.297
OBrO OBrO 2 A1 312 240 -72 1.300
OBrO OBrO 3 B2 849 624 -225 1.361
S2 Sulfur diatomic 1 Σg 726 577 -148 1.257
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
ClS2 Sulfur chloride 1 A' 662 515 -147 1.286
ClS2 Sulfur chloride 2 A' 450 344 -106 1.308
ZnCH3 Zinc monomethyl 6 E 315 620 305 0.508
HSO3 HOSO2 3 A 1296 769 -527 1.686
HSO3 HOSO2 4 A 1097 587 -510 1.870
HSO3 HOSO2 5 A 759 563 -196 1.349
HSO3 HOSO2 6 A 538 324 -214 1.662
ClONO chlorine nitrite 5 A' 270 171 -99 1.575
H2POH Phosphinous acid 9 A" 375 226 -149 1.660
H2OH2O water dimer 11 A" 108 158 50 0.683
H2OH2O water dimer 10 A" 523 752 229 0.695
H2OH2O water dimer 8 A' 103 156 53 0.659
H2OH2O water dimer 7 A' 143 227 84 0.631
CH3BO Borane, methyloxo- 7 E 897 1448 551 0.619