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/3-21G
Calculated values were scaled by 0.9316.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CHONH2 formamide 12 A" 289 421 132 0.686
CBr2F2 Methane, dibromodifluoro- 3 A1 140 297 157 0.471
C3H6O 2-Propen-1-ol 24 A 188 92 -97 2.055
C2H2N4 sym-tetrazine 13 B2u 883 558 -325 1.582
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.655
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.378
C4H2 Diacetylene 7 Πg 482 -537 -1019 -0.898
C4H2 Diacetylene 9 Πu 231 158 -73 1.461
C2H3NO3 Oxamic acid 3 A' 2600 3422 822 0.760
C2H3NO3 Oxamic acid 21 A" 162 104 -58 1.551
C3H6O Oxetane 23 B2 1228 950 -278 1.292
HCNO fulminic acid 3 Σ 1254 948 -306 1.323
HCNO fulminic acid 5 Π 224 489 264 0.459
C5H8 1,4-Pentadiene 16 A 137 297 160 0.462
COBr2 Carbonic dibromide 4 B1 757 481 -276 1.575
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.571
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.613
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1696 -1274 1.751
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1473 -1456 1.989
C5H8O Methyl cyclopropyl ketone 10 A' 1352 957 -395 1.413
C5H8O Methyl cyclopropyl ketone 11 A' 1201 857 -344 1.401
C5H8O Methyl cyclopropyl ketone 12 A' 1170 732 -438 1.599
C5H8O Methyl cyclopropyl ketone 13 A' 1096 368 -728 2.979
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1454 589 0.595
C5H8O Methyl cyclopropyl ketone 32 A" 822 1198 376 0.686
C5H8O Methyl cyclopropyl ketone 33 A" 601 1070 469 0.562
C5H8O Methyl cyclopropyl ketone 34 A" 265 619 354 0.428
GeO2 Germanium dioxide 3 Πu 196 -98 -293 -2.003
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
CCl2 dichloromethylene 3 B2 758 549 -209 1.381
FCO+ Carbonyl fluoride cation 3 Π 650 474 -176 1.373
C2H Ethynyl radical 3 Π 372 706 334 0.527
CH3 Methyl radical 2 A2" 606 415 -191 1.461
CH2OH Hydroxymethyl radical 9 A 234 394 160 0.593
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.299
SO2F2 Sulfuryl fluoride 4 A1 385 291 -94 1.324
SO2F2 Sulfuryl fluoride 5 A2 388 286 -102 1.358
SO2F2 Sulfuryl fluoride 7 B1 539 374 -165 1.441
SO2F2 Sulfuryl fluoride 8 B2 1502 1153 -349 1.302
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
OH- hydroxide anion 1 Σ 3738 2511 -1228 1.489
OH Hydroxyl radical 1 Σ 3738 3077 -661 1.215
CCl+ carbon monochloride cation 1 Σ 1175 880 -295 1.334
I2+ Iodine diatomic cation 1 Σg 240 172 -68 1.395
C2Cl2+ dichloroacetylene cation 4 Πg 318 574 257 0.553
HClO4 perchloric acid 3 A' 1180 697 -483 1.694
HClO4 perchloric acid 4 A' 1038 621 -417 1.671
HClO4 perchloric acid 5 A' 711 500 -211 1.423
HClO4 perchloric acid 6 A' 569 322 -247 1.769
HClO4 perchloric acid 7 A' 548 301 -247 1.820
HClO4 perchloric acid 8 A' 405 234 -171 1.732
HClO4 perchloric acid 9 A" 1242 714 -528 1.739
HClO4 perchloric acid 10 A" 576 340 -236 1.696
HClO4 perchloric acid 11 A" 408 254 -154 1.604
HClO4 perchloric acid 12 A" 191 -241 -432 -0.794
SOCl2 thionyl chloride 2 A' 492 364 -128 1.353
SOCl2 thionyl chloride 3 A' 344 245 -99 1.405
SOCl2 thionyl chloride 4 A' 194 117 -77 1.663
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
H2O2 Hydrogen peroxide 4 A 371 108 -263 3.441
O2+ diatomic oxygen cation 1 Σg 1906 1357 -549 1.405
Cl2 Chlorine diatomic 1 Σg 560 406 -154 1.380
FOOF Perfluoroperoxide 4 A 202 131 -71 1.542
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
SF4 Sulfur tetrafluoride 4 A1 228 132 -96 1.722
BeF2 Beryllium fluoride 3 Πu 343 258 -84 1.326
IBr Iodine monobromide 1 Σ 269 208 -60 1.289
ClF+ clorine monofluoride cation 1 Σ 870 1456 586 0.598
ClF3 Chlorine trifluoride 4 B1 328 248 -80 1.325
ClF3 Chlorine trifluoride 6 B2 442 343 -99 1.290
ICl Iodine monochloride 1 Σ 384 296 -88 1.297
N2O Nitrous oxide 2 Σ 1298 1000 -298 1.298
N2O Nitrous oxide 3 Π 596 462 -134 1.290
NO Nitric oxide 1 Σ 1904 3329 1425 0.572
S8 Octasulfur 2 A1 218 155 -63 1.403
S8 Octasulfur 4 B2 243 184 -59 1.323
S8 Octasulfur 6 E1 191 139 -52 1.373
S8 Octasulfur 8 E2 152 117 -35 1.295
S8 Octasulfur 9 E2 56 41 -15 1.350
S8 Octasulfur 11 E3 248 175 -73 1.418
N2O3 Dinitrogen trioxide 6 A' 241 361 120 0.668
N2O3 Dinitrogen trioxide 9 A" 63 150 87 0.421
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.506
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.322
NS Mononitrogen monosulfide 1 Σ 1219 656 -563 1.858
VO Vanadium monoxide 1 Σ 1011 1434 422 0.705
FO Oxygen monofluoride 1 Σ 1053 1852 799 0.569
C3 carbon trimer 3 Πu 63 -103 -166 -0.616
TiO Titanium monoxide 1 Σ 1009 1523 514 0.663
CaOH Calcium monohydroxide 2 Σ 353 597 244 0.591
CaOH Calcium monohydroxide 3 Π 609 409 -200 1.489
PS phosphorus sulfide 1 Σ 739 335 -404 2.206
S3- Sulfur trimer anion 3 B2 594 -926 -1520 -0.642
S3 Sulfur trimer 1 A1 581 444 -137 1.308
S3 Sulfur trimer 2 A1 281 193 -88 1.453
NH2- amino anion 1 A1 3122 2477 -645 1.260
NH2- amino anion 3 B2 3190 2512 -678 1.270
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
SF5Cl sulfur chloropentafluoride 4 A1 402 300 -102 1.339
SF5Cl sulfur chloropentafluoride 5 B1 625 374 -251 1.669
SF5Cl sulfur chloropentafluoride 7 B2 505 244 -261 2.073
SF5Cl sulfur chloropentafluoride 9 E 579 439 -140 1.318
SF5Cl sulfur chloropentafluoride 10 E 441 318 -123 1.387
SF5Cl sulfur chloropentafluoride 11 E 397 179 -218 2.223
CaF Calcium monofluoride 1 Σ 581 445 -136 1.306
BrCl Bromine monochloride 1 Σ 444 341 -103 1.302
BrF+ bromine fluoride cation 1 Σ 750 1166 416 0.643
HOClO Chlorous acid 3 A 978 639 -339 1.531
H3O+ hydronium cation 2 A1 954 311 -643 3.065
ZnH2 Zinc hydride 2 Σu 1889 1446 -443 1.306
ZnH2 Zinc hydride 3 Πu 633 102 -530 6.183
ClONO2 Chlorine nitrate 9 A" 124 92 -31 1.341
SCN thiocyanato radical 1 Σ 1942 2409 467 0.806
BBr Boron monobromide 1 Σ 684 496 -188 1.379
H2OH2O water dimer 6 A' 311 477 166 0.651
H2OH2O water dimer 7 A' 143 249 106 0.575
H2OH2O water dimer 8 A' 103 200 97 0.515
H2OH2O water dimer 10 A" 523 771 248 0.679
H2OH2O water dimer 11 A" 108 204 96 0.529
H2OH2O water dimer 12 A" 88 133 45 0.663
H2POH Phosphinous acid 9 A" 375 213 -162 1.760
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.962
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
NNS Nitrogen sulfide 2 Σ 752 524 -228 1.434
ClONO chlorine nitrite 4 A' 406 592 186 0.686
CH3BO Borane, methyloxo- 7 E 897 1460 563 0.614
HSO3 HOSO2 3 A 1296 919 -377 1.410
HSO3 HOSO2 4 A 1097 740 -357 1.483
ONONO Nitrosyl nitrite 9 B2 380 620 240 0.613