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-pVTZ
Calculated values were scaled by 0.9885.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3COOH Acetic acid 18 A" 93 73 -20 1.276
C3H4O2 β–Propiolactone 21 A" 113 187 74 0.603
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.280
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.310
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.599
CH3OCHO methyl formate 18 A" 130 104 -26 1.249
C5H8 Cyclopentene 18 A' 254 162 -92 1.569
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.459
C4H6O2 2,3-Butanedione 13 Au 1111 877 -234 1.266
C4H6O2 2,3-Butanedione 16 Au 48 31 -17 1.545
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.020
C5H12 Propane, 2,2-dimethyl- 12 T1 203 324 121 0.626
C2H3NO3 Oxamic acid 3 A' 2600 3429 829 0.758
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.005
C3H6O Oxetane 12 A2 986 798 -188 1.236
C3H6O Oxetane 18 B1 90 -70 -159 -1.289
HCNO fulminic acid 5 Π 224 -47 -271 -4.741
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
COBr2 Carbonic dibromide 4 B1 757 512 -245 1.479
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.492
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.349
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1736 -1234 1.711
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1366 -1563 2.144
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1355 -370 1.273
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1198 -260 1.217
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1149 -292 1.254
C5H8O Methyl cyclopropyl ketone 9 A' 1386 997 -389 1.391
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 11 A' 1201 916 -285 1.311
C5H8O Methyl cyclopropyl ketone 12 A' 1170 741 -429 1.580
C5H8O Methyl cyclopropyl ketone 13 A' 1096 364 -732 3.012
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1350 485 0.641
C5H8O Methyl cyclopropyl ketone 33 A" 601 988 387 0.608
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.459
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.235
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.321
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C2H Ethynyl radical 3 Π 372 268 -104 1.389
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.673
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.637
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.422
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.268
HClO4 perchloric acid 12 A" 191 152 -39 1.256
BF3+ boron trifluoride cation 3 E' 1662 1225 -436 1.356
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.569
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.329
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.299
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.430
C3 carbon trimer 3 Πu 63 -90 -153 -0.706
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.236
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 312 -193 1.619
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.595
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
H3O+ hydronium cation 2 A1 954 729 -226 1.310
ClOO chloroperoxy radical 3 A' 201 323 122 0.623
B2H6 Diborane 14 B2u 368 267 -101 1.379
H2OH2O water dimer 6 A' 311 471 160 0.661
H2OH2O water dimer 7 A' 143 268 125 0.534
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 10 A" 523 774 251 0.675
H2OH2O water dimer 11 A" 108 180 72 0.600
H2OH2O water dimer 12 A" 88 50 -38 1.754
H2POH Phosphinous acid 9 A" 375 258 -118 1.457
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
CH3BO Borane, methyloxo- 7 E 897 1359 462 0.660