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/6-31+G**
Calculated values were scaled by 0.9947.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3CONH2 Acetamide 20 A 259 184 -75 1.410
CH3COOH Acetic acid 18 A" 93 57 -36 1.636
CH3OH Methyl alcohol 12 A" 200 308 108 0.650
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.234
C2H6O2S Dimethyl sulfone 19 B1 396 327 -69 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
CHONH2 formamide 12 A" 289 229 -60 1.261
CH3COCl Acetyl Chloride 15 A" 166 119 -47 1.396
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.248
CBr2F2 Methane, dibromodifluoro- 3 A1 140 307 167 0.456
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.232
C5H8 Cyclopentene 18 A' 254 135 -119 1.878
C2H3N3 1H-1,2,4-Triazole 18 A" 640 516 -124 1.240
C2H4O3 trioxolane124 21 B 193 159 -34 1.215
C2H2N4 sym-tetrazine 18 B3u 254 166 -88 1.527
C4H6O2 2,3-Butanedione 9 Ag 614 492 -122 1.249
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.264
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.660
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.261
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.221
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C3H6O Oxetane 12 A2 986 814 -172 1.212
C3H6O Oxetane 18 B1 90 28 -62 3.219
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 174 113 0.351
HCNO fulminic acid 5 Π 224 -161 -385 -1.394
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.506
COBr2 Carbonic dibromide 6 B2 512 320 -192 1.598
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 503 -124 1.247
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.406
C2F2 difluoroacetylene 4 Πg 270 190 -80 1.423
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1666 -1304 1.783
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1425 -1504 2.056
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1355 -370 1.273
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1176 -282 1.240
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1143 -298 1.261
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1019 -367 1.360
C5H8O Methyl cyclopropyl ketone 10 A' 1352 928 -424 1.457
C5H8O Methyl cyclopropyl ketone 11 A' 1201 868 -333 1.384
C5H8O Methyl cyclopropyl ketone 12 A' 1170 717 -453 1.631
C5H8O Methyl cyclopropyl ketone 13 A' 1096 362 -734 3.026
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3048 2020 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1416 551 0.611
C5H8O Methyl cyclopropyl ketone 33 A" 601 1008 407 0.596
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
C4H6O Cyclobutanone 12 A2 1163 912 -251 1.275
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
C4H6O Cyclobutanone 20 B1 63 27 -36 2.318
CaO Calcium monoxide 1 Σ 732 598 -134 1.224
NaOH sodium hydroxide 3 Π 300 64 -236 4.657
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.349
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
FCO+ Carbonyl fluoride cation 3 Π 650 529 -121 1.229
CH3OO methylperoxy radical 12 A" 170 129 -41 1.316
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.388
SF6 Sulfur Hexafluoride 1 A1g 774 637 -136 1.214
SF6 Sulfur Hexafluoride 4 T1u 616 508 -108 1.212
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.215
SF6 Sulfur Hexafluoride 6 T2u 347 285 -62 1.218
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.646
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 108 -250 3.321
SO2F2 Sulfuryl fluoride 2 A1 848 699 -149 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 310 -75 1.240
SO2F2 Sulfuryl fluoride 5 A2 388 314 -74 1.236
SO2F2 Sulfuryl fluoride 7 B1 539 441 -98 1.221
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
CH3CO Acetyl radical 4 A' 1420 3024 1604 0.470
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
C2Cl2 dichloroacetylene 4 Πg 333 187 -146 1.784
C2Cl2+ dichloroacetylene cation 5 Πu 233 175 -58 1.335
HClO4 perchloric acid 4 A' 1038 856 -182 1.212
HClO4 perchloric acid 5 A' 711 572 -139 1.242
HClO4 perchloric acid 6 A' 569 453 -116 1.255
HClO4 perchloric acid 7 A' 548 414 -134 1.324
HClO4 perchloric acid 8 A' 405 310 -95 1.305
HClO4 perchloric acid 10 A" 576 456 -120 1.262
HClO4 perchloric acid 11 A" 408 313 -95 1.303
HClO4 perchloric acid 12 A" 191 152 -39 1.253
ClFO3 Perchloryl fluoride 1 A1 1061 866 -195 1.225
ClFO3 Perchloryl fluoride 2 A1 715 586 -129 1.221
ClFO3 Perchloryl fluoride 3 A1 549 417 -132 1.317
ClFO3 Perchloryl fluoride 4 E 1315 1077 -238 1.221
ClFO3 Perchloryl fluoride 5 E 589 462 -127 1.276
ClFO3 Perchloryl fluoride 6 E 405 298 -107 1.359
BF3+ boron trifluoride cation 3 E' 1662 1101 -561 1.510
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.532
H2SO4 Sulfuric acid 4 A 831 674 -158 1.234
SOCl2 thionyl chloride 3 A' 344 284 -60 1.212
SOCl2 thionyl chloride 4 A' 194 146 -48 1.330
SOCl2 thionyl chloride 5 A" 455 376 -79 1.209
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.231
F2SO Thionyl Fluoride 3 A' 530 430 -100 1.233
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.278
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.297
SF4 Sulfur tetrafluoride 7 B1 353 272 -81 1.297
AsH3+ Arsine cation 2 A1 452 691 239 0.654
BrF3 Bromine trifluoride 3 A1 242 171 -71 1.413
BrF3 Bromine trifluoride 6 B2 350 269 -81 1.302
HSO3F Fluorosulfonic acid 5 A 896 739 -157 1.212
HSO3F Fluorosulfonic acid 6 A 823 675 -148 1.220
HSO3F Fluorosulfonic acid 7 A 562 464 -98 1.211
HSO3F Fluorosulfonic acid 8 A 551 446 -105 1.235
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.233
FNO3 Fluorine nitrate 6 A' 455 375 -80 1.212
FNO3 Fluorine nitrate 7 A' 303 241 -62 1.258
BrF5 bromine pentafluoride 3 A1 369 262 -107 1.408
BrF5 bromine pentafluoride 4 B1 312 257 -55 1.212
BrF5 bromine pentafluoride 6 B2 281 165 -116 1.698
BrF5 bromine pentafluoride 8 E 415 316 -99 1.312
ClF3 Chlorine trifluoride 1 A1 752 618 -134 1.217
ClF3 Chlorine trifluoride 3 A1 328 213 -115 1.540
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
Cl2O Dichlorine monoxide 3 B2 686 508 -178 1.351
SO2Cl2 Sulfuryl chloride 3 A1 408 317 -91 1.285
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.281
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.208
SO2Cl2 Sulfuryl chloride 7 B1 388 306 -82 1.268
ZnCl Zinc monochloride 1 Σ 391 316 -75 1.237
BrOCl BrOCl 1 A' 676 551 -125 1.226
S2Cl2 Disulfur dichloride 2 A 466 365 -101 1.278
S2Cl2 Disulfur dichloride 5 B 461 351 -110 1.313
NCl3 nitrogen trichloride 3 E 642 477 -165 1.347
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.545
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.242
PCl5 Phosphorus pentachloride 5 E' 592 489 -103 1.209
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
OClO Chlorine dioxide 2 A1 448 369 -79 1.215
OClO Chlorine dioxide 3 B2 1110 897 -214 1.238
S8 Octasulfur 3 B1 411 260 -151 1.578
S8 Octasulfur 10 E3 437 317 -120 1.378
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.549
N2O3 Dinitrogen trioxide 7 A' 205 169 -36 1.214
N2O3 Dinitrogen trioxide 9 A" 63 125 62 0.504
SCl2 Sulfur dichloride 3 B2 535 429 -106 1.246
C3 carbon trimer 3 Πu 63 172 109 0.368
CaOH Calcium monohydroxide 2 Σ 353 557 204 0.633
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.683
S3- Sulfur trimer anion 3 B2 594 476 -118 1.248
SiH- silicon monohydride anion 1 Σ 2175 1749 -426 1.244
SF5Cl sulfur chloropentafluoride 4 A1 402 319 -83 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 414 -211 1.510
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.833
SF5Cl sulfur chloropentafluoride 9 E 579 476 -103 1.217
SF5Cl sulfur chloropentafluoride 10 E 441 362 -79 1.217
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.831
SF2 sulfur difluoride 2 A1 355 291 -64 1.220
GeF2 Germanium difluoride 2 A1 263 218 -45 1.209
H3O+ hydronium cation 2 A1 954 779 -176 1.226
ClONO2 Chlorine nitrate 6 A' 434 358 -76 1.213
ClONO2 Chlorine nitrate 7 A' 273 206 -68 1.330
Cl3- trichloride anion 2 Σu 327 263 -64 1.245
BrOBr Bromine oxide 3 B2 629 500 -129 1.258
H2OH2O water dimer 8 A' 103 166 63 0.620
H2OH2O water dimer 11 A" 108 179 71 0.604
H2OH2O water dimer 12 A" 88 139 51 0.634
H2POH Phosphinous acid 9 A" 375 232 -143 1.617
ClS2 Sulfur chloride 2 A' 450 346 -104 1.302
BrONO2 Bromine nitrate 5 A' 564 449 -115 1.255
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
ClONO chlorine nitrite 4 A' 406 285 -121 1.426
ClONO chlorine nitrite 5 A' 270 147 -123 1.835
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631
HSO3 HOSO2 3 A 1296 1028 -268 1.261
HSO3 HOSO2 5 A 759 600 -160 1.266