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 mPW1PW91/6-31G
Calculated values were scaled by 0.9466.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
CH3CONH2 Acetamide 20 A 259 408 149 0.635
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3COCH3 Acetone 12 A2 77 40 -37 1.916
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 769 -237 1.309
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 282 -100 1.353
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 231 -77 1.334
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 218 -115 1.527
C2H6O2S Dimethyl sulfone 6 A1 1013 786 -227 1.288
C2H6O2S Dimethyl sulfone 8 A1 496 336 -160 1.474
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.393
C2H6O2S Dimethyl sulfone 13 A2 326 199 -127 1.642
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.506
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.621
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.549
CH3NH2 methyl amine 9 A' 780 532 -248 1.467
CH3CH2NH2 Ethylamine 13 A' 773 567 -206 1.364
CHONH2 formamide 12 A" 289 526 237 0.549
HNCO Isocyanic acid 4 A' 777 542 -235 1.434
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.285
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.393
CH3COOCH3 methyl acetate 26 A" 136 91 -45 1.502
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.185
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.862
CH3OCHO methyl formate 18 A" 130 83 -47 1.558
C4H9N Pyrrolidine 36 A" 65 38 -27 1.693
C5H8 Cyclopentene 18 A' 254 120 -134 2.114
C2H4O3 trioxolane124 21 B 193 151 -42 1.276
N2H4 Hydrazine 12 B 966 505 -461 1.914
C4H6O2 2,3-Butanedione 21 Bg 240 90 -150 2.657
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.029
C3H6O Oxetane 23 B2 1228 957 -271 1.284
C3O2 Carbon suboxide 7 Πu 61 136 75 0.449
HCNO fulminic acid 5 Π 224 377 153 0.594
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
COBr2 Carbonic dibromide 4 B1 757 489 -268 1.547
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.573
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.279
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.283
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.505
C2F2 difluoroacetylene 4 Πg 270 198 -72 1.362
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1646 -1324 1.804
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1432 -1497 2.046
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1051 -335 1.318
C5H8O Methyl cyclopropyl ketone 10 A' 1352 962 -390 1.405
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 12 A' 1170 735 -435 1.592
C5H8O Methyl cyclopropyl ketone 13 A' 1096 365 -731 3.001
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3024 1996 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1423 558 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1180 358 0.697
C5H8O Methyl cyclopropyl ketone 33 A" 601 1035 434 0.581
C5H8O Methyl cyclopropyl ketone 34 A" 265 591 326 0.448
C4H6O Cyclobutanone 13 A2 909 648 -261 1.403
CaO Calcium monoxide 1 Σ 732 533 -199 1.372
GeO2 Germanium dioxide 3 Πu 196 130 -65 1.501
LiOH lithium hydroxide 3 Π 257 414 157 0.620
SiF2+ Silicon difluoride cation 2 A1 350 233 -117 1.502
SiF2 Silicon difluoride 2 A1 278 217 -61 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
FCO+ Carbonyl fluoride cation 3 Π 650 486 -164 1.337
CH3OO methylperoxy radical 12 A" 170 115 -55 1.476
SF6 Sulfur Hexafluoride 1 A1g 774 594 -180 1.303
SF6 Sulfur Hexafluoride 4 T1u 616 383 -232 1.606
SF6 Sulfur Hexafluoride 5 T2g 525 321 -204 1.638
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.640
CH2OH Hydroxymethyl radical 9 A 234 366 132 0.639
ClCO carbonyl monochloride 3 A' 335 253 -82 1.325
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.831
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.650
SO2F2 Sulfuryl fluoride 1 A1 1269 892 -377 1.422
SO2F2 Sulfuryl fluoride 2 A1 848 653 -195 1.299
SO2F2 Sulfuryl fluoride 3 A1 544 343 -201 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.726
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.742
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.710
SO2F2 Sulfuryl fluoride 8 B2 1502 1010 -492 1.487
SO2F2 Sulfuryl fluoride 9 B2 553 334 -219 1.656
OH- hydroxide anion 1 Σ 3738 3105 -634 1.204
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
SO2 Sulfur dioxide 1 A1 1151 884 -267 1.302
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 757 -308 1.407
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.775
SO3 Sulfur trioxide 3 E' 1391 968 -423 1.437
SO3 Sulfur trioxide 4 E' 530 337 -193 1.575
C2Cl2+ dichloroacetylene cation 5 Πu 233 165 -68 1.410
HClO4 perchloric acid 3 A' 1180 747 -433 1.579
HClO4 perchloric acid 4 A' 1038 639 -399 1.623
HClO4 perchloric acid 5 A' 711 487 -224 1.461
HClO4 perchloric acid 6 A' 569 297 -272 1.917
HClO4 perchloric acid 7 A' 548 285 -263 1.926
HClO4 perchloric acid 8 A' 405 198 -207 2.045
HClO4 perchloric acid 9 A" 1242 745 -497 1.667
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 209 -199 1.954
HClO4 perchloric acid 12 A" 191 -90 -281 -2.120
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.602
ClFO3 Perchloryl fluoride 2 A1 715 524 -191 1.365
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.920
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.718
ClFO3 Perchloryl fluoride 5 E 589 301 -288 1.958
ClFO3 Perchloryl fluoride 6 E 405 195 -210 2.074
SiO2 silicon dioxide 3 Πu 273 178 -95 1.535
BF3+ boron trifluoride cation 3 E' 1662 663 -998 2.505
BF3+ boron trifluoride cation 4 E' 411 -372 -783 -1.104
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.387
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.391
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.461
NH3 Ammonia 2 A1 950 384 -566 2.473
H2SO4 Sulfuric acid 3 A 1136 848 -288 1.340
H2SO4 Sulfuric acid 4 A 831 614 -217 1.354
H2SO4 Sulfuric acid 5 A 548 350 -198 1.567
H2SO4 Sulfuric acid 6 A 422 278 -144 1.519
H2SO4 Sulfuric acid 7 A 379 216 -162 1.750
H2SO4 Sulfuric acid 8 A 224 144 -80 1.553
H2SO4 Sulfuric acid 12 B 882 677 -205 1.303
H2SO4 Sulfuric acid 13 B 558 331 -227 1.686
H2SO4 Sulfuric acid 14 B 506 312 -194 1.622
H2SO4 Sulfuric acid 15 B 288 181 -107 1.592
SOCl2 thionyl chloride 1 A' 1251 955 -296 1.310
SOCl2 thionyl chloride 2 A' 492 374 -118 1.314
SOCl2 thionyl chloride 3 A' 344 246 -98 1.397
SOCl2 thionyl chloride 4 A' 194 124 -70 1.566
SOCl2 thionyl chloride 6 A" 284 208 -76 1.364
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
H2O2 Hydrogen peroxide 4 A 371 52 -319 7.191
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.466
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.337
F2SO Thionyl Fluoride 3 A' 530 359 -171 1.477
F2SO Thionyl Fluoride 4 A' 378 226 -151 1.668
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.488
FOOF Perfluoroperoxide 1 A 1210 898 -312 1.348
PF3 Phosphorus trifluoride 2 A1 487 351 -136 1.386
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.391
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.423
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.509
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.274
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.320
SeF6 Selenium hexafluoride 4 T1u 437 328 -109 1.330
SeF6 Selenium hexafluoride 5 T2g 405 298 -107 1.360
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.388
HSO3F Fluorosulfonic acid 2 A 1486 1127 -359 1.318
HSO3F Fluorosulfonic acid 3 A 1243 970 -273 1.281
HSO3F Fluorosulfonic acid 4 A 1150 869 -281 1.324
HSO3F Fluorosulfonic acid 5 A 896 689 -207 1.300
HSO3F Fluorosulfonic acid 6 A 823 631 -192 1.304
HSO3F Fluorosulfonic acid 7 A 562 345 -217 1.628
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.692
HSO3F Fluorosulfonic acid 9 A 518 323 -195 1.603
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.550
HSO3F Fluorosulfonic acid 11 A 390 223 -167 1.748
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
BrF5 bromine pentafluoride 3 A1 369 280 -89 1.319
BrF5 bromine pentafluoride 4 B1 312 226 -86 1.383
BrF5 bromine pentafluoride 6 B2 281 181 -100 1.557
BrF5 bromine pentafluoride 8 E 415 310 -105 1.338
BrF5 bromine pentafluoride 9 E 237 162 -75 1.461
ClF3 Chlorine trifluoride 3 A1 328 216 -112 1.519
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.423
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.485
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.436
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 262 -146 1.556
SO2Cl2 Sulfuryl chloride 4 A1 218 126 -92 1.726
SO2Cl2 Sulfuryl chloride 5 A2 282 169 -113 1.669
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.434
SO2Cl2 Sulfuryl chloride 7 B1 388 239 -149 1.625
SO2Cl2 Sulfuryl chloride 8 B2 1434 982 -452 1.460
SO2Cl2 Sulfuryl chloride 9 B2 362 223 -139 1.625
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.421
N2O Nitrous oxide 3 Π 596 443 -153 1.346
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.302
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.270
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.340
Cl3PO Phosphoryl chloride 1 A1 1322 1016 -306 1.301
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 196 -70 1.358
Cl3PO Phosphoryl chloride 4 E 590 458 -132 1.288
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.382
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.278
PCl5 Phosphorus pentachloride 1 A1' 395 305 -90 1.294
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.553
PCl5 Phosphorus pentachloride 4 A2" 299 229 -70 1.305
PCl5 Phosphorus pentachloride 5 E' 592 460 -132 1.287
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.364
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.562
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.340
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 287 -161 1.562
OClO Chlorine dioxide 3 B2 1110 724 -386 1.532
S8 Octasulfur 2 A1 218 170 -48 1.281
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 11 E3 248 194 -54 1.280
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
C3 carbon trimer 3 Πu 63 197 133 0.323
MgOH magnesium hydroxide 3 Π 188 346 158 0.543
CaOH Calcium monohydroxide 2 Σ 353 573 220 0.616
CaOH Calcium monohydroxide 3 Π 609 455 -154 1.338
S3- Sulfur trimer anion 3 B2 594 465 -129 1.277
S3 Sulfur trimer 2 A1 281 204 -77 1.378
S3 Sulfur trimer 3 B2 680 536 -144 1.270
TiO2 Titanium dioxide 1 A1 959 330 -629 2.908
F3PO Phosphoryl fluoride 1 A1 1417 1109 -308 1.278
F3PO Phosphoryl fluoride 2 A1 873 688 -185 1.268
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.370
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.484
ND3 Ammonia-d3 2 A1 748 294 -454 2.542
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.311
KrF2 Krypton difluoride 3 Πu 235 177 -58 1.325
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SF5Cl sulfur chloropentafluoride 3 A1 602 419 -183 1.438
SF5Cl sulfur chloropentafluoride 4 A1 402 288 -114 1.395
SF5Cl sulfur chloropentafluoride 5 B1 625 306 -319 2.040
SF5Cl sulfur chloropentafluoride 7 B2 505 214 -291 2.359
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.604
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.633
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.401
HOClO Chlorous acid 3 A 978 721 -257 1.356
H3O+ hydronium cation 2 A1 954 610 -345 1.566
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.300
ClONO2 Chlorine nitrate 7 A' 273 213 -61 1.286
SiF3 Silicon trifluoride radical 4 E 290 221 -69 1.314
ClOO chloroperoxy radical 2 A' 414 219 -195 1.891
ClOO chloroperoxy radical 3 A' 201 102 -99 1.966
SSO Disulfur monoxide 1 A' 1166 893 -273 1.306
SSO Disulfur monoxide 2 A' 679 530 -149 1.281
SSO Disulfur monoxide 3 A' 380 282 -98 1.345
OBrO OBrO 3 B2 849 642 -206 1.322
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 8 A' 103 165 62 0.623
H2OH2O water dimer 10 A" 523 763 240 0.685
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 133 45 0.661
H2POH Phosphinous acid 9 A" 375 239 -136 1.570
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.507
ClONO chlorine nitrite 5 A' 270 181 -89 1.495
CH3BO Borane, methyloxo- 7 E 897 1429 532 0.628