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 PBEPBE/aug-cc-pVDZ
Calculated values were scaled by 0.9939.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.620
C2H2 Acetylene 4 Πg 612 495 -117 1.237
CH3COOH Acetic acid 18 A" 93 47 -46 1.960
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 183 -79 1.432
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.259
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.258
CH3CONH2 Acetamide 20 A 259 210 -49 1.234
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.324
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C5H12 Pentane 23 A2 131 108 -23 1.216
C3H2N2 Malononitrile 6 A1 167 136 -31 1.229
C5H8 Cyclopentene 18 A' 254 132 -122 1.923
C4H9N Pyrrolidine 36 A" 65 95 30 0.682
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C4H4N2 Pyridazine 13 A2 421 344 -77 1.225
C4H2 Diacetylene 7 Πg 482 -71 -553 -6.796
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 662 -153 1.231
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
CH3CCCH3 2-Butyne 16 E" 371 258 -113 1.437
C3H6O Oxetane 12 A2 986 802 -184 1.229
C3H6O Oxetane 18 B1 90 -40 -130 -2.237
C3H6O Oxetane 23 B2 1228 994 -234 1.236
C3O2 Carbon suboxide 7 Πu 61 12 -49 5.040
COBr2 Carbonic dibromide 4 B1 757 497 -260 1.524
COBr2 Carbonic dibromide 6 B2 512 329 -183 1.558
HCNO fulminic acid 5 Π 224 -274 -498 -0.817
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.233
CH3ONO Methyl nitrite 15 A" 186 151 -35 1.231
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3056 2028 0.336
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.033
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.614
C5H8O Methyl cyclopropyl ketone 11 A' 1201 901 -300 1.333
C5H8O Methyl cyclopropyl ketone 10 A' 1352 926 -426 1.461
C5H8O Methyl cyclopropyl ketone 9 A' 1386 995 -391 1.392
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1144 -297 1.259
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1184 -274 1.231
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1353 -372 1.275
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1378 -1551 2.125
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1683 -1287 1.765
C5H8O Methyl cyclopropyl ketone 34 A" 265 573 308 0.463
C5H8O Methyl cyclopropyl ketone 33 A" 601 982 381 0.612
C5H8O Methyl cyclopropyl ketone 31 A" 865 1379 514 0.627
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.392
SiF2 Silicon difluoride 2 A1 278 228 -51 1.222
CH3OCH2CN Methoxyacetonitrile 15 A' 243 170 -73 1.432
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.317
CH2OH Hydroxymethyl radical 9 A 234 393 159 0.595
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.216
SO2F2 Sulfuryl fluoride 9 B2 553 438 -115 1.261
C2H Ethynyl radical 3 Π 372 -564 -936 -0.658
C4N2 2-Butynedinitrile 7 Πg 263 181 -82 1.451
C4H6 Methylenecyclopropane 17 B1 360 261 -99 1.378
H2CCCCH2 Butatriene 10 B2g 544 404 -140 1.347
H2CCCCH2 Butatriene 16 B3g 330 14 -316 23.495
SO2F2 Sulfuryl fluoride 7 B1 539 440 -99 1.225
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 179 -85 1.473
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 107 -251 3.340
SO2F2 Sulfuryl fluoride 3 A1 544 448 -96 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 302 -83 1.274
SO2F2 Sulfuryl fluoride 5 A2 388 303 -85 1.282
ClFO3 Perchloryl fluoride 3 A1 549 434 -115 1.264
ClFO3 Perchloryl fluoride 5 E 589 464 -125 1.268
ClFO3 Perchloryl fluoride 6 E 405 304 -101 1.333
HClO4 perchloric acid 8 A' 405 317 -88 1.277
HClO4 perchloric acid 10 A" 576 461 -115 1.251
HClO4 perchloric acid 11 A" 408 322 -86 1.267
HClO4 perchloric acid 12 A" 191 129 -62 1.483
H2SO4 Sulfuric acid 14 B 506 415 -91 1.218
HClO4 perchloric acid 6 A' 569 457 -112 1.246
HClO4 perchloric acid 7 A' 548 437 -111 1.255
SiF4 Silicon tetrafluoride 2 E 268 217 -51 1.233
F2SO Thionyl Fluoride 3 A' 530 431 -99 1.231
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.326
F2SO Thionyl Fluoride 6 A" 393 325 -68 1.208
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
PF5 Phosphorus pentafluoride 8 E" 520 428 -92 1.215
ClF3 Chlorine trifluoride 6 B2 442 341 -101 1.298
SO2Cl2 Sulfuryl chloride 4 A1 218 177 -41 1.235
SO2Cl2 Sulfuryl chloride 5 A2 282 231 -51 1.220
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.210
H2SO4 Sulfuric acid 5 A 548 452 -96 1.212
H2SO4 Sulfuric acid 7 A 379 306 -73 1.239
PF3 Phosphorus trifluoride 4 E 344 282 -62 1.220
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.434
C2Cl2 dichloroacetylene 4 Πg 333 214 -119 1.556
PF3 Phosphorus trifluoride 2 A1 487 397 -90 1.227
ClF3 Chlorine trifluoride 3 A1 328 238 -90 1.376
AsH3+ Arsine cation 2 A1 452 662 210 0.683
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 76 -24 1.317
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
BrF5 bromine pentafluoride 3 A1 369 294 -75 1.257
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.513
BrF5 bromine pentafluoride 8 E 415 336 -79 1.233
BrF3 Bromine trifluoride 3 A1 242 191 -51 1.266
HSO3F Fluorosulfonic acid 7 A 562 457 -105 1.229
HSO3F Fluorosulfonic acid 8 A 551 444 -107 1.240
H2POH Phosphinous acid 9 A" 375 220 -155 1.703
HSO3F Fluorosulfonic acid 9 A 518 425 -93 1.218
HSO3F Fluorosulfonic acid 11 A 390 302 -88 1.292
Mg2 Magnesium diatomic 1 Σg 51 104 53 0.493
C3 carbon trimer 3 Πu 63 -152 -215 -0.417
H2OH2O water dimer 8 A' 103 164 61 0.629
H2OH2O water dimer 11 A" 108 163 55 0.661
H2OH2O water dimer 12 A" 88 130 42 0.677
F3PO Phosphoryl fluoride 5 E 482 391 -91 1.234
F3PO Phosphoryl fluoride 6 E 336 271 -65 1.242
SF5Cl sulfur chloropentafluoride 5 B1 625 414 -211 1.509
SF5Cl sulfur chloropentafluoride 7 B2 505 287 -218 1.760
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.752
SiF3 Silicon trifluoride radical 4 E 290 239 -51 1.215
B2H6 Diborane 14 B2u 368 298 -70 1.234
ClONO chlorine nitrite 4 A' 406 310 -96 1.310
ClONO chlorine nitrite 5 A' 270 158 -112 1.712
CH3BO Borane, methyloxo- 7 E 897 1368 471 0.656
HSO3 HOSO2 3 A 1296 1041 -255 1.245
GeF2 Germanium difluoride 2 A1 263 214 -49 1.231