National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
C2H4+ Ethylene cation 4 Au 84 -78 -162 -1.082
HCN+ hydrogen cyanide cation 2 Σ 1800 2660 860 0.677
CHONH2 formamide 12 A" 289 460 171 0.628
C10H8 naphthalene 27 B2g 770 509 -261 1.513
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.937
SiC silicon monocarbide 1 Σ 965 715 -250 1.349
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
CH3OC2H5 Ethane, methoxy- 29 A" 248 186 -62 1.333
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.622
H2CS- thioformaldehyde anion 4 B1 450 165 -285 2.720
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
HCCN cyanomethylene 5 Π 129 -475 -603 -0.272
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
HNCS Isothiocyanic acid 4 A' 615 379 -236 1.623
HNCS Isothiocyanic acid 5 A' 469 272 -197 1.726
HNCS Isothiocyanic acid 6 A" 539 377 -163 1.432
CH3SO2NH2 methanesulfonamide 12 A' 533 354 -179 1.506
CH3SO2NH2 methanesulfonamide 13 A' 493 321 -172 1.536
CH3SO2NH2 methanesulfonamide 14 A' 318 230 -88 1.380
CH3SO2NH2 methanesulfonamide 21 A" 429 296 -133 1.450
OH- hydroxide anion 1 Σ 3738 2993 -745 1.249
CBr Carbon monobromide 1 Σ 728 537 -191 1.355
CBr2 dibromomethylene 3 B2 660 505 -155 1.308
SO2 Sulfur dioxide 2 A1 518 395 -122 1.309
SeS- selenium monosulfide anion 1 Σ 469 357 -112 1.314
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
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
GeCl Germanium monochloride 1 Σ 408 314 -93 1.297
N2O Nitrous oxide 3 Π 596 354 -242 1.684
O3 Ozone 3 B2 1042 1555 513 0.670
OClO- Chlorine dioxide anion 1 A1 790 497 -293 1.589
OClO- Chlorine dioxide anion 2 A1 418 224 -194 1.864
OClO- Chlorine dioxide anion 3 B2 823 625 -198 1.318
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
SF5 Sulfur pentafluoride 3 A1 554 358 -196 1.547
SF5 Sulfur pentafluoride 8 E 525 354 -171 1.484
SF5 Sulfur pentafluoride 9 E 387 228 -159 1.700
C3O Tricarbon monoxide 5 Π 109 12 -97 9.317
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
H2S2 Disulfane 3 A 515 392 -122 1.312
H2S2 Disulfane 4 A 417 312 -105 1.336
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 603 454 -148 1.327
SF5Cl sulfur chloropentafluoride 4 A1 404 307 -97 1.316
SF5Cl sulfur chloropentafluoride 5 B1 504 336 -168 1.498
SF5Cl sulfur chloropentafluoride 9 E 592 395 -197 1.500
SF5Cl sulfur chloropentafluoride 10 E 441 294 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 273 181 -92 1.505
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
AsCl Arsenic monochloride 1 Σ 443 326 -117 1.360
BBr Boron monobromide 1 Σ 684 521 -163 1.313
CaS Calcium sulfide 1 Σ 462 296 -166 1.561
OPCl Phosphorus oxychloride 3 A' 492 241 -251 2.043
S2N2 Disulfur dinitride 6 B3u 474 324 -150 1.464
H2OH2O water dimer 8 A' 103 148 45 0.695
H2POH Phosphinous acid 9 A" 375 232 -143 1.619
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.926
ClOF3 Chlorine trifluoride oxide 1 A' 1222 616 -606 1.984
ClOF3 Chlorine trifluoride oxide 2 A' 694 511 -183 1.358
ClOF3 Chlorine trifluoride oxide 4 A' 482 323 -159 1.492
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.302
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.602
ClOF3 Chlorine trifluoride oxide 8 A" 499 348 -151 1.435
ClOF3 Chlorine trifluoride oxide 9 A" 412 293 -119 1.404
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
ClSO Sulfur chloride oxide 1 A' 1163 765 -398 1.519
H2COO dioxymethyl 6 A' 908 535 -373 1.696
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
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