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 BLYP/6-311G*
Calculated values were scaled by 0.9975.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3OH Methyl alcohol 12 A" 200 351 151 0.569
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H2 Acetylene 4 Πg 612 465 -147 1.317
CHONH2 formamide 12 A" 289 169 -120 1.709
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.234
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.467
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.651
CH3OCHO methyl formate 18 A" 130 101 -29 1.292
C5H12 Pentane 23 A2 131 109 -22 1.206
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C5H8 Cyclopentene 18 A' 254 128 -126 1.988
C2H3N3 1H-1,2,4-Triazole 18 A" 640 518 -122 1.235
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.601
CH2NN diazomethane 6 B1 406 317 -89 1.280
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.240
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.375
C4H2 Diacetylene 8 Πu 630 523 -107 1.205
Cl2CS Thiophosgene 5 B2 816 668 -148 1.222
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.308
C3H6O Oxetane 23 B2 1228 960 -268 1.279
HCNO fulminic acid 5 Π 224 -254 -478 -0.882
CBr4 Carbon tetrabromide 3 T2 672 550 -122 1.222
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
HCCCl Chloroacetylene 5 Π 326 260 -66 1.252
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.566
COBr2 Carbonic dibromide 6 B2 512 310 -202 1.650
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.208
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.303
CH3ONO Methyl nitrite 15 A" 186 129 -57 1.447
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.205
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1684 -1286 1.764
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1443 -1486 2.030
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.268
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1183 -275 1.232
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1147 -294 1.256
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1020 -366 1.358
C5H8O Methyl cyclopropyl ketone 10 A' 1352 930 -422 1.454
C5H8O Methyl cyclopropyl ketone 11 A' 1201 872 -329 1.378
C5H8O Methyl cyclopropyl ketone 12 A' 1170 722 -448 1.621
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.020
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3044 2016 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1426 561 0.607
C5H8O Methyl cyclopropyl ketone 32 A" 822 1185 363 0.694
C5H8O Methyl cyclopropyl ketone 33 A" 601 1019 418 0.590
C5H8O Methyl cyclopropyl ketone 34 A" 265 585 320 0.453
C4H6O Cyclobutanone 12 A2 1163 925 -238 1.257
C4H6O Cyclobutanone 13 A2 909 615 -294 1.478
C4H6O Cyclobutanone 20 B1 63 23 -40 2.776
ZnS Zinc sulfide 1 Σ 459 340 -119 1.349
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
CCl2 dichloromethylene 3 B2 758 615 -143 1.232
CH3 Methyl radical 2 A2" 606 477 -130 1.272
C4H9N Cyclobutylamine 21 A' 174 128 -46 1.355
SF6 Sulfur Hexafluoride 1 A1g 774 621 -152 1.245
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.212
CH2OH Hydroxymethyl radical 9 A 234 464 230 0.504
ClCO carbonyl monochloride 3 A' 335 277 -57 1.207
SO2F2 Sulfuryl fluoride 2 A1 848 696 -152 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.224
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.204
C3H3 Propargyl radical 7 B1 490 398 -92 1.231
CH3CO Acetyl radical 4 A' 1420 3018 1598 0.471
OH- hydroxide anion 1 Σ 3738 3191 -547 1.171
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.343
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.540
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.319
HClO4 perchloric acid 4 A' 1038 853 -185 1.217
HClO4 perchloric acid 5 A' 711 581 -130 1.224
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 417 -131 1.315
HClO4 perchloric acid 8 A' 405 320 -85 1.265
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 11 A" 408 327 -81 1.249
ClFO3 Perchloryl fluoride 1 A1 1061 863 -198 1.230
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.303
ClFO3 Perchloryl fluoride 4 E 1315 1073 -242 1.225
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.251
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.335
BF3+ boron trifluoride cation 3 E' 1662 1087 -575 1.529
BF3+ boron trifluoride cation 4 E' 411 269 -142 1.528
H2SO4 Sulfuric acid 4 A 831 680 -151 1.222
SOCl2 thionyl chloride 3 A' 344 279 -65 1.232
SOCl2 thionyl chloride 4 A' 194 146 -48 1.327
SOCl2 thionyl chloride 5 A" 455 370 -85 1.229
SOCl2 thionyl chloride 6 A" 284 235 -49 1.209
H2O2 Hydrogen peroxide 4 A 371 294 -77 1.260
F2SO Thionyl Fluoride 3 A' 530 434 -96 1.222
F2SO Thionyl Fluoride 4 A' 378 286 -92 1.323
F2SO Thionyl Fluoride 5 A" 747 619 -128 1.206
SF4 Sulfur tetrafluoride 3 A1 532 417 -115 1.277
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.296
SF4 Sulfur tetrafluoride 6 B1 865 712 -152 1.214
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.275
SeF6 Selenium hexafluoride 1 A1g 707 583 -124 1.213
SeF6 Selenium hexafluoride 5 T2g 405 332 -73 1.219
AsH3+ Arsine cation 2 A1 452 714 262 0.633
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.474
BrF3 Bromine trifluoride 6 B2 350 263 -87 1.332
HSO3F Fluorosulfonic acid 6 A 823 677 -146 1.216
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.214
HSO3F Fluorosulfonic acid 11 A 390 324 -66 1.205
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.203
FNO3 Fluorine nitrate 7 A' 303 247 -56 1.228
BrF5 bromine pentafluoride 3 A1 369 270 -99 1.369
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.231
BrF5 bromine pentafluoride 6 B2 281 169 -112 1.662
BrF5 bromine pentafluoride 8 E 415 308 -107 1.346
BrF5 bromine pentafluoride 9 E 237 193 -44 1.229
ClF3 Chlorine trifluoride 1 A1 752 580 -172 1.297
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.463
Cl2O Dichlorine monoxide 3 B2 686 476 -210 1.442
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.320
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.285
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.209
SO2Cl2 Sulfuryl chloride 7 B1 388 298 -90 1.304
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.233
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.253
ZnCl Zinc monochloride 1 Σ 391 236 -155 1.655
BrOCl BrOCl 1 A' 676 534 -142 1.266
BrOCl BrOCl 2 A' 560 463 -96 1.207
S2Cl2 Disulfur dichloride 2 A 466 355 -111 1.314
S2Cl2 Disulfur dichloride 5 B 461 342 -119 1.349
NCl3 nitrogen trichloride 3 E 642 460 -182 1.396
OClO Chlorine dioxide 1 A1 946 768 -178 1.232
OClO Chlorine dioxide 2 A1 448 368 -80 1.217
OClO Chlorine dioxide 3 B2 1110 869 -241 1.277
S8 Octasulfur 3 B1 411 225 -186 1.826
S8 Octasulfur 7 E2 475 383 -92 1.240
S8 Octasulfur 10 E3 437 293 -144 1.490
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
C5H5- cylopentadienyl anion 8 E1" 625 504 -121 1.241
CaOH Calcium monohydroxide 2 Σ 353 642 289 0.550
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.850
C4 Carbon tetramer 4 Πg 323 226 -97 1.426
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.216
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
SF5Cl sulfur chloropentafluoride 2 A1 707 575 -132 1.230
SF5Cl sulfur chloropentafluoride 4 A1 402 312 -90 1.287
SF5Cl sulfur chloropentafluoride 5 B1 625 413 -212 1.512
SF5Cl sulfur chloropentafluoride 7 B2 505 277 -228 1.823
SF5Cl sulfur chloropentafluoride 9 E 579 478 -101 1.211
SF5Cl sulfur chloropentafluoride 10 E 441 361 -80 1.222
SF5Cl sulfur chloropentafluoride 11 E 397 218 -179 1.824
SF2 sulfur difluoride 2 A1 355 287 -68 1.237
HOClO Chlorous acid 4 A 592 487 -104 1.214
H3O+ hydronium cation 2 A1 954 723 -231 1.319
ZnH Zinc monohydride 1 Σ 1608 1091 -517 1.474
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.323
Cl3- trichloride anion 2 Σu 327 255 -72 1.284
BrOBr Bromine oxide 3 B2 629 470 -159 1.339
H2OH2O water dimer 6 A' 311 459 148 0.678
H2OH2O water dimer 7 A' 143 221 78 0.646
H2OH2O water dimer 11 A" 108 200 92 0.539
H2OH2O water dimer 12 A" 88 -114 -202 -0.774
H2POH Phosphinous acid 9 A" 375 234 -142 1.606
ClS2 Sulfur chloride 2 A' 450 336 -114 1.338
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.264
HNB hydrogen nitrogen boron 3 Π 433 357 -76 1.212
ZnCH3 Zinc monomethyl 3 A1 445 358 -87 1.243
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
ClONO chlorine nitrite 4 A' 406 313 -93 1.299
ClONO chlorine nitrite 5 A' 270 142 -128 1.900
CH3BO Borane, methyloxo- 7 E 897 1443 547 0.621
HSO3 HOSO2 3 A 1296 1054 -242 1.230
HSO3 HOSO2 5 A 759 596 -163 1.274
ZnCH2 Zinc methylene 3 A1 514 408 -106 1.259