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**
Calculated values were scaled by 0.9863.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
CH3CONH2 Acetamide 20 A 259 75 -183 3.428
CH3COOH Acetic acid 18 A" 93 63 -30 1.477
CH3OH Methyl alcohol 12 A" 200 333 133 0.600
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.248
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.263
C2H2 Acetylene 4 Πg 612 480 -132 1.275
CHONH2 formamide 12 A" 289 151 -138 1.909
CH3COCl Acetyl Chloride 15 A" 166 126 -40 1.314
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.447
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.586
C3F8 perfluoropropane 13 A2 276 205 -71 1.346
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.232
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
CH3OCHO methyl formate 18 A" 130 97 -33 1.336
C2F4 Tetrafluoroethylene 7 B2g 508 414 -94 1.227
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
C4H4N2 Pyridazine 13 A2 421 340 -81 1.236
C2H2N4 sym-tetrazine 5 Au 335 269 -66 1.244
C2H2N4 sym-tetrazine 18 B3u 254 109 -145 2.328
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 899 -212 1.236
C4H6O2 2,3-Butanedione 21 Bg 240 87 -153 2.751
C5H12 Propane, 2,2-dimethyl- 12 T1 203 312 109 0.652
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 774 -210 1.272
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.286
C3H6O Oxetane 12 A2 986 809 -177 1.218
C3H6O Oxetane 18 B1 90 -14 -104 -6.504
C3O2 Carbon suboxide 7 Πu 61 123 62 0.495
HCNO fulminic acid 5 Π 224 -217 -441 -1.031
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 266 -60 1.227
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.525
COBr2 Carbonic dibromide 6 B2 512 322 -190 1.589
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
CH3ONO Methyl nitrite 15 A" 186 136 -50 1.365
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1711 -1259 1.736
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1407 -1522 2.081
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1355 -370 1.273
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1186 -272 1.229
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1145 -296 1.258
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1010 -376 1.372
C5H8O Methyl cyclopropyl ketone 10 A' 1352 930 -422 1.454
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.334
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.609
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.050
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3043 2015 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1390 525 0.622
C5H8O Methyl cyclopropyl ketone 33 A" 601 996 395 0.603
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.222
LiOH lithium hydroxide 3 Π 257 205 -51 1.250
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
FCO+ Carbonyl fluoride cation 3 Π 650 523 -127 1.244
CH3OO methylperoxy radical 12 A" 170 130 -40 1.310
CH3 Methyl radical 2 A2" 606 462 -144 1.311
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.536
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 157 -107 1.676
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.421
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.651
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.324
HClO4 perchloric acid 12 A" 191 132 -59 1.449
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.266
BF3+ boron trifluoride cation 3 E' 1662 1131 -530 1.469
BF3+ boron trifluoride cation 4 E' 411 269 -142 1.530
SOCl2 thionyl chloride 4 A' 194 158 -36 1.228
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.241
F2SO Thionyl Fluoride 4 A' 378 306 -71 1.233
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.335
AsH3+ Arsine cation 2 A1 452 665 213 0.680
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.234
BrF5 bromine pentafluoride 6 B2 281 188 -93 1.491
BrF5 bromine pentafluoride 8 E 415 340 -75 1.219
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.243
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.244
NCl3 nitrogen trichloride 3 E 642 513 -129 1.251
PCl5 Phosphorus pentachloride 2 A1' 370 259 -111 1.426
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.403
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.449
C3 carbon trimer 3 Πu 63 110 46 0.579
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.587
CaOH Calcium monohydroxide 3 Π 609 293 -316 2.079
C4 Carbon tetramer 4 Πg 323 209 -114 1.547
Cu2 Copper dimer 1 Σg 265 411 146 0.644
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.249
SF5Cl sulfur chloropentafluoride 5 B1 625 431 -194 1.451
SF5Cl sulfur chloropentafluoride 7 B2 505 287 -218 1.759
SF5Cl sulfur chloropentafluoride 11 E 397 225 -172 1.761
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
ClONO2 Chlorine nitrate 7 A' 273 222 -51 1.232
H2OH2O water dimer 6 A' 311 475 164 0.654
H2OH2O water dimer 7 A' 143 236 93 0.605
H2OH2O water dimer 11 A" 108 186 78 0.581
H2OH2O water dimer 12 A" 88 -116 -204 -0.757
H2POH Phosphinous acid 9 A" 375 230 -146 1.634
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.497
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
ClONO chlorine nitrite 4 A' 406 299 -107 1.359
ClONO chlorine nitrite 5 A' 270 158 -112 1.711
CH3BO Borane, methyloxo- 7 E 897 1404 507 0.639
HSO3 HOSO2 3 A 1296 1049 -247 1.236