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 CID/6-31G
Calculated values were scaled by 0.9352.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 321 121 0.624
CHONH2 formamide 12 A" 289 460 171 0.628
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.937
HOCN cyanic acid 5 A' 460 347 -113 1.327
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.099
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.415
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 16 A" 984 762 -222 1.292
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.744
C3H6O Oxetane 18 B1 90 40 -50 2.239
C3H6O Oxetane 23 B2 1228 946 -282 1.299
HCNO fulminic acid 5 Π 224 348 123 0.645
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.583
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.563
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.622
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1677 -1293 1.771
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1470 -1459 1.993
C5H8O Methyl cyclopropyl ketone 10 A' 1352 986 -366 1.371
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 738 -432 1.585
C5H8O Methyl cyclopropyl ketone 13 A' 1096 368 -728 2.982
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3029 2001 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1463 598 0.591
C5H8O Methyl cyclopropyl ketone 32 A" 822 1209 387 0.680
C5H8O Methyl cyclopropyl ketone 33 A" 601 1065 464 0.564
C5H8O Methyl cyclopropyl ketone 34 A" 265 597 332 0.444
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.811
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.386
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.738
CCl2 dichloromethylene 3 B2 758 577 -181 1.315
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.400
C2H Ethynyl radical 3 Π 372 696 325 0.534
CH3 Methyl radical 2 A2" 606 466 -141 1.302
SF6 Sulfur Hexafluoride 4 T1u 616 420 -195 1.465
SF6 Sulfur Hexafluoride 5 T2g 525 352 -173 1.493
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.475
CH2OH Hydroxymethyl radical 9 A 234 386 152 0.606
SO2F2 Sulfuryl fluoride 1 A1 1269 878 -391 1.445
SO2F2 Sulfuryl fluoride 3 A1 544 365 -179 1.491
SO2F2 Sulfuryl fluoride 4 A1 385 252 -133 1.529
SO2F2 Sulfuryl fluoride 5 A2 388 240 -148 1.617
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.640
SO2F2 Sulfuryl fluoride 8 B2 1502 962 -540 1.561
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
H2CCCCH2 Butatriene 10 B2g 544 130 -414 4.190
OH- hydroxide anion 1 Σ 3738 2993 -745 1.249
SO2 Sulfur dioxide 2 A1 518 395 -122 1.309
SeS- selenium monosulfide anion 1 Σ 469 357 -112 1.314
C2Cl2+ dichloroacetylene cation 5 Πu 233 153 -80 1.522
HClO4 perchloric acid 3 A' 1180 603 -577 1.956
HClO4 perchloric acid 4 A' 1038 529 -509 1.962
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 260 -309 2.190
HClO4 perchloric acid 7 A' 548 244 -304 2.248
HClO4 perchloric acid 8 A' 405 203 -202 1.995
HClO4 perchloric acid 9 A" 1242 550 -692 2.258
HClO4 perchloric acid 10 A" 576 287 -289 2.010
HClO4 perchloric acid 11 A" 408 208 -200 1.966
HClO4 perchloric acid 12 A" 191 -142 -333 -1.348
NH3 Ammonia 2 A1 950 707 -243 1.343
SOCl2 thionyl chloride 2 A' 492 361 -131 1.363
SOCl2 thionyl chloride 3 A' 344 248 -96 1.387
SOCl2 thionyl chloride 4 A' 194 128 -66 1.516
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 199 -85 1.424
H2O2 Hydrogen peroxide 4 A 371 107 -264 3.459
Cl2 Chlorine diatomic 1 Σg 560 400 -160 1.400
HN3 hydrogen azide 6 A" 607 455 -152 1.333
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.423
F2SO Thionyl Fluoride 1 A' 1335 1010 -325 1.322
F2SO Thionyl Fluoride 3 A' 530 389 -142 1.365
F2SO Thionyl Fluoride 4 A' 378 265 -113 1.425
F2SO Thionyl Fluoride 6 A" 393 275 -118 1.428
FOOF Perfluoroperoxide 1 A 1210 856 -354 1.414
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.294
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.218
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.335
ClF+ clorine monofluoride cation 1 Σ 870 1470 600 0.592
ClF3 Chlorine trifluoride 3 A1 328 254 -74 1.292
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.384
ClF3 Chlorine trifluoride 6 B2 442 336 -106 1.317
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
GeCl Germanium monochloride 1 Σ 408 314 -93 1.297
N2O Nitrous oxide 3 Π 596 354 -242 1.684
NO Nitric oxide 1 Σ 1904 3423 1519 0.556
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
VO Vanadium monoxide 1 Σ 1011 1603 592 0.631
FO Oxygen monofluoride 1 Σ 1053 1858 805 0.567
C3 carbon trimer 3 Πu 63 -124 -187 -0.511
TiO Titanium monoxide 1 Σ 1009 1415 406 0.713
S3- Sulfur trimer anion 3 B2 594 -736 -1331 -0.807
S3 Sulfur trimer 2 A1 281 204 -77 1.378
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
KrF2 Krypton difluoride 3 Πu 235 180 -55 1.306
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.385
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.325
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.141
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.466
SF5Cl sulfur chloropentafluoride 10 E 441 294 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
SF2 sulfur difluoride 2 A1 355 264 -91 1.342
BrCl Bromine monochloride 1 Σ 444 329 -115 1.350
BrF+ bromine fluoride cation 1 Σ 750 1340 590 0.560
H3O+ hydronium cation 2 A1 954 501 -453 1.903
ZnH2 Zinc hydride 3 Πu 633 478 -154 1.323
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.333
SCN thiocyanato radical 1 Σ 1942 2381 439 0.816
CHBr bromomethylene 3 A' 676 513 -164 1.319
BBr Boron monobromide 1 Σ 684 521 -163 1.313
NCO isocyanato radical 1 Σ 1921 1496 -425 1.284
H2POH Phosphinous acid 9 A" 375 232 -143 1.619
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.926
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622
CH3BO Borane, methyloxo- 7 E 897 1444 547 0.621
HSO3 HOSO2 3 A 1296 844 -452 1.536
HSO3 HOSO2 4 A 1097 824 -273 1.332
HSO3 HOSO2 6 A 538 377 -161 1.426