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/3-21G
Calculated values were scaled by 0.9413.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 353 153 0.567
CHONH2 formamide 12 A" 289 428 139 0.674
HNCO Isocyanic acid 4 A' 777 573 -203 1.355
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C3H6O 2-Propen-1-ol 24 A 188 92 -96 2.036
C2H2N4 sym-tetrazine 13 B2u 883 551 -332 1.601
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.660
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.395
C4H2 Diacetylene 7 Πg 482 -536 -1018 -0.899
C4H2 Diacetylene 9 Πu 231 160 -71 1.447
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.537
C3H6O Oxetane 23 B2 1228 952 -276 1.290
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
Zn(CH3)2 dimethyl zinc 11 E' 134 -84 -218 -1.603
HCNO fulminic acid 5 Π 224 488 263 0.460
HCNO fulminic acid 3 Σ 1254 939 -315 1.335
COBr2 Carbonic dibromide 4 B1 757 484 -273 1.564
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.568
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 625 360 0.424
C5H8O Methyl cyclopropyl ketone 33 A" 601 1079 478 0.557
C5H8O Methyl cyclopropyl ketone 32 A" 822 1209 387 0.680
C5H8O Methyl cyclopropyl ketone 31 A" 865 1467 602 0.589
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3058 2030 0.336
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.954
C5H8O Methyl cyclopropyl ketone 12 A' 1170 738 -432 1.586
C5H8O Methyl cyclopropyl ketone 11 A' 1201 863 -338 1.392
C5H8O Methyl cyclopropyl ketone 10 A' 1352 964 -388 1.402
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1486 -1443 1.972
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1703 -1267 1.743
GeO2 Germanium dioxide 3 Πu 196 -92 -287 -2.132
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.524
CCl2 dichloromethylene 1 A1 730 569 -161 1.282
CCl2 dichloromethylene 3 B2 758 550 -208 1.377
FCO+ Carbonyl fluoride cation 3 Π 650 474 -176 1.370
C2H Ethynyl radical 3 Π 372 608 237 0.611
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.299
SO2F2 Sulfuryl fluoride 4 A1 385 292 -93 1.320
SO2F2 Sulfuryl fluoride 5 A2 388 287 -101 1.352
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.438
SO2F2 Sulfuryl fluoride 8 B2 1502 1153 -349 1.303
SO2F2 Sulfuryl fluoride 9 B2 553 411 -142 1.347
OH- hydroxide anion 1 Σ 3738 2488 -1250 1.502
CCl+ carbon monochloride cation 1 Σ 1175 836 -339 1.405
SeS Selenium monosulfide 1 Σ 556 434 -121 1.279
I2+ Iodine diatomic cation 1 Σg 240 172 -68 1.394
C2Cl2+ dichloroacetylene cation 4 Πg 318 580 262 0.548
HClO4 perchloric acid 3 A' 1180 711 -469 1.660
HClO4 perchloric acid 4 A' 1038 620 -418 1.675
HClO4 perchloric acid 5 A' 711 515 -196 1.379
HClO4 perchloric acid 6 A' 569 324 -245 1.755
HClO4 perchloric acid 7 A' 548 304 -244 1.802
HClO4 perchloric acid 8 A' 405 234 -171 1.734
HClO4 perchloric acid 9 A" 1242 723 -519 1.717
HClO4 perchloric acid 10 A" 576 341 -235 1.687
HClO4 perchloric acid 11 A" 408 255 -153 1.598
HClO4 perchloric acid 12 A" 191 -245 -436 -0.779
HCl+ hydrogen chloride cation 1 Σ 2674 2139 -534 1.250
SOCl2 thionyl chloride 2 A' 492 368 -124 1.337
SOCl2 thionyl chloride 3 A' 344 245 -99 1.403
SOCl2 thionyl chloride 4 A' 194 118 -76 1.647
SOCl2 thionyl chloride 6 A" 284 199 -85 1.429
H2O2 Hydrogen peroxide 4 A 371 111 -260 3.328
Cl2 Chlorine diatomic 1 Σg 560 403 -156 1.388
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.285
F2SO Thionyl Fluoride 4 A' 378 296 -82 1.276
FOOF Perfluoroperoxide 4 A 202 135 -67 1.497
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
SF4 Sulfur tetrafluoride 4 A1 228 134 -94 1.697
O2+ diatomic oxygen cation 1 Σg 1906 1344 -562 1.418
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.322
BrF5 bromine pentafluoride 6 B2 281 220 -61 1.277
IBr Iodine monobromide 1 Σ 269 208 -60 1.290
ICl Iodine monochloride 1 Σ 384 294 -90 1.306
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
N2O Nitrous oxide 2 Σ 1298 984 -314 1.320
N2O Nitrous oxide 3 Π 596 463 -133 1.288
HBr+ hydrogen bromide cation 1 Σ 2442 1904 -538 1.283
S8 Octasulfur 2 A1 218 157 -61 1.391
S8 Octasulfur 4 B2 243 185 -58 1.314
S8 Octasulfur 6 E1 191 140 -51 1.360
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 9 E2 56 42 -14 1.328
N2O3 Dinitrogen trioxide 6 A' 241 363 122 0.664
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
Cu2 Copper dimer 1 Σg 265 97 -167 2.725
NCl nitrogen monochloride 1 Σ 828 598 -230 1.384
PS+ phosphorus monosulfide cation 1 Σ 845 651 -194 1.298
S3- Sulfur trimer anion 3 B2 594 -464 -1058 -1.281
BrNO Nitrosyl bromide 1 A' 1832 1419 -414 1.292
ClF3 Chlorine trifluoride 4 B1 328 249 -79 1.317
ClF3 Chlorine trifluoride 6 B2 442 339 -103 1.306
SF5Cl sulfur chloropentafluoride 4 A1 402 303 -99 1.327
SF5Cl sulfur chloropentafluoride 5 B1 625 377 -248 1.656
SF5Cl sulfur chloropentafluoride 7 B2 505 245 -260 2.059
SF5Cl sulfur chloropentafluoride 9 E 579 443 -136 1.308
SF5Cl sulfur chloropentafluoride 10 E 441 320 -121 1.376
SF5Cl sulfur chloropentafluoride 11 E 397 180 -217 2.207
ZnH2 Zinc hydride 2 Σu 1889 1461 -429 1.294
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.756
HBr hydrogen bromide 1 Σ 2649 2106 -543 1.258
ClONO2 Chlorine nitrate 9 A" 124 94 -29 1.311
S3 Sulfur trimer 1 A1 581 439 -142 1.325
S3 Sulfur trimer 2 A1 281 190 -91 1.478
CaF Calcium monofluoride 1 Σ 581 451 -130 1.289
S8 Octasulfur 11 E3 248 177 -71 1.404
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.326
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.505
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.321
C3 carbon trimer 3 Πu 63 -91 -155 -0.696
TiO Titanium monoxide 1 Σ 1009 1436 427 0.703
CaOH Calcium monohydroxide 2 Σ 353 597 244 0.591
CaOH Calcium monohydroxide 3 Π 609 406 -203 1.501
KrF2 Krypton difluoride 1 Σg 449 291 -158 1.541
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.368
BrCl Bromine monochloride 1 Σ 444 340 -104 1.307
TiO2 Titanium dioxide 1 A1 959 336 -623 2.853
SiH- silicon monohydride anion 1 Σ 2175 1577 -598 1.379
H3O+ hydronium cation 2 A1 954 301 -653 3.167
NH2- amino anion 1 A1 3122 2476 -646 1.261
NH2- amino anion 3 B2 3190 2504 -686 1.274
HS2 Thiosulfeno radical 3 A' 596 455 -141 1.311
BBr Boron monobromide 1 Σ 684 497 -188 1.378
H2OH2O water dimer 6 A' 311 486 175 0.640
H2OH2O water dimer 7 A' 143 254 111 0.564
H2OH2O water dimer 8 A' 103 203 100 0.507
H2OH2O water dimer 10 A" 523 780 257 0.670
H2OH2O water dimer 11 A" 108 208 100 0.520
H2OH2O water dimer 12 A" 88 133 45 0.659
H2POH Phosphinous acid 9 A" 375 214 -162 1.756
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.936
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.523
NNS Nitrogen sulfide 2 Σ 752 536 -216 1.403
ClONO chlorine nitrite 4 A' 406 595 189 0.682
CH3BO Borane, methyloxo- 7 E 897 1474 577 0.609
HSO3 HOSO2 3 A 1296 914 -382 1.418
HSO3 HOSO2 4 A 1097 728 -369 1.508
ONONO Nitrosyl nitrite 9 B2 380 623 243 0.610