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/6-31G(2df,p)
Calculated values were scaled by 0.9897.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COCH3 Acetone 12 A2 77 49 -28 1.583
CH3COOH Acetic acid 18 A" 93 58 -35 1.594
CH3CONH2 Acetamide 20 A 259 209 -50 1.241
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H6O2S Dimethyl sulfone 13 A2 326 268 -58 1.217
CH3OH Methyl alcohol 12 A" 200 321 121 0.624
C2H2 Acetylene 4 Πg 612 480 -132 1.275
CHONH2 formamide 12 A" 289 124 -165 2.330
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.277
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.358
C3F8 perfluoropropane 13 A2 276 206 -70 1.343
C3H6O 2-Propen-1-ol 22 A 377 310 -68 1.218
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.656
CH3OCHO methyl formate 18 A" 130 93 -37 1.394
C5H8 Cyclopentene 18 A' 254 134 -120 1.899
C2H4O3 trioxolane124 21 B 193 154 -39 1.254
C4H4N2 Pyridazine 13 A2 421 343 -78 1.226
C2H2N4 sym-tetrazine 18 B3u 254 103 -151 2.472
NH2CN cyanamide 5 A' 408 590 182 0.692
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.232
C4H6O2 2,3-Butanedione 13 Au 1111 896 -215 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.628
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.666
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.747
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.234
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.277
C3H6O Oxetane 12 A2 986 801 -185 1.230
C3H6O Oxetane 18 B1 90 33 -56 2.694
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3O2 Carbon suboxide 7 Πu 61 88 27 0.692
HCNO fulminic acid 5 Π 224 -277 -501 -0.809
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.395
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.466
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.234
CH3ONO Methyl nitrite 15 A" 186 142 -44 1.309
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.631
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1714 -1256 1.733
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1398 -1531 2.095
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1346 -379 1.281
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1184 -274 1.231
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1141 -300 1.263
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1008 -378 1.375
C5H8O Methyl cyclopropyl ketone 10 A' 1352 928 -424 1.457
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.334
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.612
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.068
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3047 2019 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1381 516 0.626
C5H8O Methyl cyclopropyl ketone 33 A" 601 996 395 0.604
C5H8O Methyl cyclopropyl ketone 34 A" 265 577 312 0.460
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 139 -31 1.221
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.364
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.698
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
CH3OO methylperoxy radical 12 A" 170 124 -46 1.374
CH3 Methyl radical 2 A2" 606 468 -138 1.295
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.535
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 158 -106 1.675
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.421
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.269
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
HClO4 perchloric acid 12 A" 191 134 -57 1.423
BF3+ boron trifluoride cation 3 E' 1662 1143 -519 1.454
BF3+ boron trifluoride cation 4 E' 411 260 -151 1.582
GaF3 Gallium trifluoride 4 E' 192 102 -90 1.877
BrF5 bromine pentafluoride 6 B2 281 218 -63 1.287
CaF2 Calcium difluoride 2 A1 120 93 -27 1.284
ZnCN Zinc monocyanide 3 Π 212 104 -108 2.042
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.360
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.234
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.396
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
C3 carbon trimer 3 Πu 63 97 33 0.655
CaOH Calcium monohydroxide 2 Σ 353 623 270 0.567
CaOH Calcium monohydroxide 3 Π 609 312 -297 1.952
C4 Carbon tetramer 4 Πg 323 196 -127 1.645
Cu2 Copper dimer 1 Σg 265 429 164 0.617
SiH- silicon monohydride anion 1 Σ 2175 1772 -403 1.227
SF5Cl sulfur chloropentafluoride 5 B1 625 459 -166 1.363
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.653
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.639
ZnH2 Zinc hydride 3 Πu 633 349 -284 1.813
ClOO chloroperoxy radical 3 A' 201 294 92 0.686
B2H6 Diborane 14 B2u 368 300 -68 1.228
H2OH2O water dimer 6 A' 311 445 134 0.699
H2OH2O water dimer 7 A' 143 223 80 0.640
H2OH2O water dimer 8 A' 103 150 47 0.686
H2OH2O water dimer 11 A" 108 177 69 0.610
H2OH2O water dimer 12 A" 88 -104 -192 -0.845
H2POH Phosphinous acid 9 A" 375 243 -132 1.542
Mg2 Magnesium diatomic 1 Σg 51 107 56 0.477
ZnCH3 Zinc monomethyl 6 E 315 575 260 0.548
ClONO chlorine nitrite 4 A' 406 305 -101 1.331
ClONO chlorine nitrite 5 A' 270 163 -107 1.658
CH3BO Borane, methyloxo- 7 E 897 1392 495 0.644
HSO3 HOSO2 3 A 1296 1064 -232 1.218