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 PBEPBE/6-31+G**
Calculated values were scaled by 0.9886.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3COOH Acetic acid 18 A" 93 53 -40 1.769
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.222
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.258
CH3COCl Acetyl Chloride 15 A" 166 117 -49 1.422
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.437
C2F6 hexafluoroethane 4 A1u 68 54 -14 1.257
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.687
C3H2N2 Malononitrile 6 A1 167 137 -30 1.220
C5H8 Cyclopentene 18 A' 254 147 -107 1.731
C2H4O3 trioxolane124 21 B 193 159 -34 1.218
C4H4N2 Pyridazine 13 A2 421 340 -81 1.240
C2H2N4 sym-tetrazine 5 Au 335 273 -62 1.229
C2H2N4 sym-tetrazine 18 B3u 254 122 -132 2.078
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 13 Au 1111 901 -210 1.234
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.454
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.288
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.257
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3O2 Carbon suboxide 7 Πu 61 163 102 0.373
HCNO fulminic acid 5 Π 224 -148 -372 -1.512
C3H6O Oxetane 23 B2 1228 999 -229 1.229
C3H6O Oxetane 18 B1 90 -49 -139 -1.825
C3H6O Oxetane 12 A2 986 807 -179 1.222
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.467
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.529
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.216
CH3ONO Methyl nitrite 15 A" 186 147 -39 1.268
C2F2 difluoroacetylene 4 Πg 270 214 -56 1.263
C5H8O Methyl cyclopropyl ketone 34 A" 265 575 310 0.461
C5H8O Methyl cyclopropyl ketone 33 A" 601 995 394 0.604
C5H8O Methyl cyclopropyl ketone 31 A" 865 1390 525 0.622
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3046 2018 0.338
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.036
C5H8O Methyl cyclopropyl ketone 12 A' 1170 724 -446 1.615
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.338
C5H8O Methyl cyclopropyl ketone 10 A' 1352 928 -424 1.457
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1006 -380 1.377
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1145 -296 1.259
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1184 -274 1.231
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1355 -370 1.273
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1402 -1527 2.090
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1688 -1282 1.760
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.349
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
FCO+ Carbonyl fluoride cation 3 Π 650 532 -118 1.221
CH3OO methylperoxy radical 12 A" 170 130 -40 1.303
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.308
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 156 -108 1.693
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.460
SO2F2 Sulfuryl fluoride 4 A1 385 317 -68 1.214
SO2F2 Sulfuryl fluoride 5 A2 388 319 -69 1.215
C2Cl2 dichloroacetylene 4 Πg 333 188 -145 1.772
ClFO3 Perchloryl fluoride 3 A1 549 443 -106 1.239
ClFO3 Perchloryl fluoride 5 E 589 483 -106 1.220
ClFO3 Perchloryl fluoride 6 E 405 314 -91 1.290
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.569
BF3+ boron trifluoride cation 3 E' 1662 1116 -545 1.489
HClO4 perchloric acid 11 A" 408 334 -74 1.221
HClO4 perchloric acid 8 A' 405 330 -75 1.228
HClO4 perchloric acid 7 A' 548 448 -100 1.223
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.312
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.322
SOCl2 thionyl chloride 4 A' 194 156 -38 1.243
BrF3 Bromine trifluoride 3 A1 242 187 -55 1.292
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.237
ClF3 Chlorine trifluoride 3 A1 328 238 -90 1.376
ClF3 Chlorine trifluoride 6 B2 442 342 -100 1.294
Cl2O Dichlorine monoxide 3 B2 686 547 -139 1.254
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.445
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
Li2O dilithium oxide 3 Πu 112 88 -23 1.264
CaOH Calcium monohydroxide 3 Π 609 368 -241 1.654
N2O3 Dinitrogen trioxide 9 A" 63 129 66 0.489
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.430
NCl3 nitrogen trichloride 3 E 642 515 -127 1.247
BrF5 bromine pentafluoride 8 E 415 332 -83 1.248
BrF5 bromine pentafluoride 6 B2 281 177 -104 1.590
BrF5 bromine pentafluoride 3 A1 369 281 -88 1.312
SiH- silicon monohydride anion 1 Σ 2175 1763 -412 1.233
SF5Cl sulfur chloropentafluoride 5 B1 625 424 -201 1.473
SF5Cl sulfur chloropentafluoride 7 B2 505 284 -221 1.777
SF5Cl sulfur chloropentafluoride 11 E 397 225 -172 1.761
AsH3+ Arsine cation 2 A1 452 666 214 0.678
ClONO2 Chlorine nitrate 7 A' 273 217 -56 1.258
C3 carbon trimer 3 Πu 63 119 56 0.531
SF4 Sulfur tetrafluoride 7 B1 353 284 -69 1.242
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
CaOH Calcium monohydroxide 2 Σ 353 562 209 0.628
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 8 A' 103 175 72 0.589
H2OH2O water dimer 11 A" 108 182 74 0.592
H2OH2O water dimer 12 A" 88 145 57 0.605
ClONO chlorine nitrite 4 A' 406 298 -108 1.362
ClONO chlorine nitrite 5 A' 270 152 -118 1.777
C4 Carbon tetramer 4 Πg 323 241 -82 1.342
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536
H2POH Phosphinous acid 9 A" 375 239 -136 1.569
CH3BO Borane, methyloxo- 7 E 897 1398 501 0.642
HSO3 HOSO2 3 A 1296 1030 -266 1.258