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 LSDA/cc-pVDZ
Calculated values were scaled by 0.989.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3CONH2 Acetamide 20 A 259 192 -67 1.347
CH3COOH Acetic acid 18 A" 93 68 -25 1.377
CH3OH Methyl alcohol 12 A" 200 338 138 0.591
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.258
C2H6O2S Dimethyl sulfone 19 B1 396 317 -79 1.249
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.337
CHONH2 formamide 12 A" 289 237 -51 1.216
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.220
CBr2F2 Methane, dibromodifluoro- 3 A1 140 333 193 0.420
C2F6 hexafluoroethane 4 A1u 68 30 -38 2.269
C3F8 perfluoropropane 13 A2 276 201 -75 1.376
C3H6O 2-Propen-1-ol 22 A 377 300 -78 1.259
C3H6O 2-Propen-1-ol 24 A 188 116 -72 1.615
CH3OCHO methyl formate 18 A" 130 80 -50 1.626
C5H8 Cyclopentene 18 A' 254 172 -82 1.475
C4H4N2 Pyridazine 13 A2 421 338 -83 1.245
C2H2N4 sym-tetrazine 5 Au 335 260 -75 1.288
C2H2N4 sym-tetrazine 18 B3u 254 43 -211 5.872
C4H6O2 2,3-Butanedione 13 Au 1111 865 -246 1.285
C4H6O2 2,3-Butanedione 16 Au 48 -44 -92 -1.085
C4H6O2 2,3-Butanedione 21 Bg 240 39 -201 6.176
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.296
C2H3NO3 Oxamic acid 21 A" 162 91 -71 1.772
C3H6O Oxetane 12 A2 986 794 -192 1.242
C3H6O Oxetane 18 B1 90 -61 -151 -1.478
C3O2 Carbon suboxide 7 Πu 61 106 45 0.573
HCNO fulminic acid 5 Π 224 -144 -368 -1.560
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.485
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.509
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.263
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.593
CH3ONO Methyl nitrite 15 A" 186 143 -43 1.299
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 137 -33 1.243
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1751 -1219 1.696
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1347 -1582 2.174
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1335 -390 1.292
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1193 -265 1.223
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1138 -303 1.266
C5H8O Methyl cyclopropyl ketone 9 A' 1386 988 -398 1.402
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.434
C5H8O Methyl cyclopropyl ketone 11 A' 1201 910 -291 1.319
C5H8O Methyl cyclopropyl ketone 12 A' 1170 738 -432 1.585
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.019
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3032 2004 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1316 451 0.658
C5H8O Methyl cyclopropyl ketone 33 A" 601 978 377 0.615
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.427
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
CH3OO methylperoxy radical 12 A" 170 128 -42 1.331
CH3 Methyl radical 2 A2" 606 484 -122 1.252
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 169 -95 1.558
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 108 -250 3.304
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.259
HClO4 perchloric acid 12 A" 191 118 -73 1.619
ClFO3 Perchloryl fluoride 6 E 405 332 -73 1.221
BF3+ boron trifluoride cation 3 E' 1662 1205 -457 1.379
BF3+ boron trifluoride cation 4 E' 411 271 -140 1.516
PF5 Phosphorus pentafluoride 7 E' 174 139 -35 1.256
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.297
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.293
N2O3 Dinitrogen trioxide 9 A" 63 158 95 0.399
N2O4 Dinitrogen tetroxide 9 B2u 265 215 -50 1.231
ClF3 Chlorine trifluoride 6 B2 442 359 -83 1.232
ClF3 Chlorine trifluoride 3 A1 328 262 -66 1.252
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.256
F2SO Thionyl Fluoride 4 A' 378 309 -69 1.223
B2Cl4 Diboron tetrachloride 9 E 104 81 -23 1.280
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.419
H2OH2O water dimer 6 A' 311 644 333 0.483
H2OH2O water dimer 7 A' 143 351 208 0.407
H2OH2O water dimer 8 A' 103 195 92 0.528
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 229 121 0.472
H2OH2O water dimer 12 A" 88 -214 -302 -0.410
C3 carbon trimer 3 Πu 63 120 56 0.529
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
CH3BO Borane, methyloxo- 7 E 897 1336 440 0.671
ClOO chloroperoxy radical 3 A' 201 320 118 0.630
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.215
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 303 -202 1.664
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.658
B2H6 Diborane 13 B2u 950 782 -168 1.214
B2H6 Diborane 14 B2u 368 240 -128 1.531
H3O+ hydronium cation 2 A1 954 786 -168 1.214
H2POH Phosphinous acid 9 A" 375 232 -143 1.618
ClONO chlorine nitrite 5 A' 270 180 -90 1.500
HSO3 HOSO2 3 A 1296 1027 -269 1.262