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 CISD/6-31G
Calculated values were scaled by 0.9378.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
CHONH2 formamide 12 A" 289 462 173 0.625
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
CH3COOCH3 methyl acetate 27 A" 110 85 -25 1.287
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.933
HOCN cyanic acid 5 A' 460 344 -116 1.338
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.107
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.418
C2H3NO3 Oxamic acid 3 A' 2600 3489 889 0.745
C2H3NO3 Oxamic acid 16 A" 984 763 -221 1.290
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.725
C3H6O Oxetane 18 B1 90 36 -54 2.501
C3H6O Oxetane 23 B2 1228 940 -288 1.306
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.584
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1671 -1299 1.778
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1473 -1456 1.989
C5H8O Methyl cyclopropyl ketone 10 A' 1352 987 -365 1.370
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 739 -431 1.583
C5H8O Methyl cyclopropyl ketone 13 A' 1096 368 -728 2.978
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3035 2007 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1466 601 0.590
C5H8O Methyl cyclopropyl ketone 32 A" 822 1212 390 0.678
C5H8O Methyl cyclopropyl ketone 33 A" 601 1067 466 0.563
C5H8O Methyl cyclopropyl ketone 34 A" 265 598 333 0.443
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.813
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.399
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
CCl2 dichloromethylene 3 B2 758 569 -189 1.332
FCO+ Carbonyl fluoride cation 3 Π 650 461 -189 1.412
C2H Ethynyl radical 3 Π 372 580 209 0.640
CH3 Methyl radical 2 A2" 606 469 -137 1.293
CH2OH Hydroxymethyl radical 9 A 234 393 159 0.596
SO2F2 Sulfuryl fluoride 1 A1 1269 872 -397 1.456
SO2F2 Sulfuryl fluoride 3 A1 544 361 -183 1.506
SO2F2 Sulfuryl fluoride 4 A1 385 250 -135 1.539
SO2F2 Sulfuryl fluoride 5 A2 388 239 -149 1.625
SO2F2 Sulfuryl fluoride 7 B1 539 326 -213 1.655
SO2F2 Sulfuryl fluoride 8 B2 1502 951 -551 1.579
SO2F2 Sulfuryl fluoride 9 B2 553 357 -196 1.550
H2CCCCH2 Butatriene 10 B2g 544 160 -384 3.406
OH- hydroxide anion 1 Σ 3738 2954 -784 1.266
SO2 Sulfur dioxide 1 A1 1151 897 -255 1.284
SO2 Sulfur dioxide 2 A1 518 389 -128 1.329
SO2 Sulfur dioxide 3 B2 1362 1046 -316 1.302
SeS- selenium monosulfide anion 1 Σ 469 353 -116 1.328
SeS Selenium monosulfide 1 Σ 556 430 -126 1.293
C2Cl2+ dichloroacetylene cation 5 Πu 233 154 -79 1.515
HClO4 perchloric acid 3 A' 1180 585 -595 2.016
HClO4 perchloric acid 4 A' 1038 551 -487 1.885
HClO4 perchloric acid 5 A' 711 434 -277 1.638
HClO4 perchloric acid 6 A' 569 265 -304 2.150
HClO4 perchloric acid 7 A' 548 249 -299 2.198
HClO4 perchloric acid 8 A' 405 204 -201 1.987
HClO4 perchloric acid 9 A" 1242 567 -675 2.189
HClO4 perchloric acid 10 A" 576 288 -288 2.002
HClO4 perchloric acid 11 A" 408 211 -197 1.937
HClO4 perchloric acid 12 A" 191 -144 -335 -1.329
NH3 Ammonia 2 A1 950 711 -239 1.336
SOCl2 thionyl chloride 1 A' 1251 943 -308 1.327
SOCl2 thionyl chloride 2 A' 492 362 -130 1.357
SOCl2 thionyl chloride 3 A' 344 246 -98 1.398
SOCl2 thionyl chloride 4 A' 194 128 -66 1.520
SOCl2 thionyl chloride 6 A" 284 201 -83 1.416
H2O2 Hydrogen peroxide 4 A 371 118 -253 3.152
Cl2 Chlorine diatomic 1 Σg 560 393 -166 1.423
HN3 hydrogen azide 6 A" 607 461 -146 1.318
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.432
F2SO Thionyl Fluoride 1 A' 1335 990 -345 1.349
F2SO Thionyl Fluoride 3 A' 530 385 -146 1.379
F2SO Thionyl Fluoride 4 A' 378 262 -116 1.443
F2SO Thionyl Fluoride 6 A" 393 273 -119 1.437
FOOF Perfluoroperoxide 1 A 1210 848 -362 1.427
SF4 Sulfur tetrafluoride 3 A1 532 410 -122 1.298
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.199
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.340
ClF+ clorine monofluoride cation 1 Σ 870 631 -239 1.379
ClF3 Chlorine trifluoride 3 A1 328 248 -80 1.321
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.387
ClF3 Chlorine trifluoride 6 B2 442 329 -113 1.342
ZnCN Zinc monocyanide 3 Π 212 161 -51 1.313
GeCl Germanium monochloride 1 Σ 408 313 -95 1.303
N2O Nitrous oxide 3 Π 596 353 -244 1.691
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
C3 carbon trimer 3 Πu 63 -111 -175 -0.569
TiO Titanium monoxide 1 Σ 1009 1577 568 0.640
NCl nitrogen monochloride 1 Σ 828 612 -216 1.352
S3- Sulfur trimer anion 3 B2 594 -304 -898 -1.955
S3 Sulfur trimer 2 A1 281 200 -81 1.406
TiO2 Titanium dioxide 1 A1 959 312 -647 3.074
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
KrF2 Krypton difluoride 1 Σg 449 323 -126 1.388
KrF2 Krypton difluoride 3 Πu 235 169 -66 1.393
SiH- silicon monohydride anion 1 Σ 2175 1549 -626 1.404
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.326
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.309
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.142
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.467
SF5Cl sulfur chloropentafluoride 10 E 441 293 -148 1.503
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
SF2 sulfur difluoride 2 A1 355 262 -93 1.355
SO+ sulfur monoxide cation 1 Σ 1360 1042 -318 1.306
BrCl Bromine monochloride 1 Σ 444 325 -119 1.367
AlH+ aluminum monohydride cation 1 Σ 1620 1212 -408 1.337
NBr nitrogen monobromide 1 Σ 692 469 -223 1.475
H3O+ hydronium cation 2 A1 954 498 -456 1.915
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.335
HS2 Thiosulfeno radical 3 A' 596 449 -147 1.328
ClONO2 Chlorine nitrate 9 A" 124 94 -29 1.313
BrO Bromine monoxide 1 Σ 726 557 -169 1.303
CHBr bromomethylene 3 A' 676 508 -168 1.330
BBr Boron monobromide 1 Σ 684 519 -166 1.320
H2POH Phosphinous acid 9 A" 375 231 -144 1.623
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.968
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
NNS Nitrogen sulfide 2 Σ 752 473 -279 1.589
CH3BO Borane, methyloxo- 7 E 897 1447 550 0.620
HSO3 HOSO2 3 A 1296 816 -481 1.589
HSO3 HOSO2 4 A 1097 771 -326 1.423
HSO3 HOSO2 6 A 538 373 -165 1.444