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/aug-cc-pVDZ
Calculated values were scaled by 0.9887.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 301 101 0.665
C2H6O2S Dimethyl sulfone 19 B1 396 313 -83 1.265
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.250
CH3COOH Acetic acid 18 A" 93 60 -33 1.558
C2H6O2S Dimethyl sulfone 20 B1 262 185 -77 1.414
C3H4O2 β–Propiolactone 21 A" 113 187 74 0.605
C3F8 perfluoropropane 13 A2 276 205 -71 1.345
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 335 195 0.418
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.336
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.257
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.235
C2H2O2 Ethanedial 7 Au 127 104 -23 1.224
C3H2N2 Malononitrile 6 A1 167 135 -32 1.234
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
C4H9N Pyrrolidine 36 A" 65 96 31 0.674
C5H8 Cyclopentene 18 A' 254 156 -98 1.631
C2H2N4 sym-tetrazine 18 B3u 254 59 -195 4.313
C4H4N2 Pyridazine 13 A2 421 339 -82 1.241
C4H2 Diacetylene 7 Πg 482 -130 -612 -3.710
C4H6O2 2,3-Butanedione 13 Au 1111 860 -251 1.292
C4H6O2 2,3-Butanedione 16 Au 48 34 -14 1.412
C4H6O2 2,3-Butanedione 21 Bg 240 84 -156 2.857
NH2CN cyanamide 6 A' 487 389 -98 1.252
C3H6O Oxetane 12 A2 986 790 -196 1.248
C3H6O Oxetane 18 B1 90 -75 -165 -1.193
HCNO fulminic acid 5 Π 224 -140 -364 -1.604
C2H3NO3 Oxamic acid 3 A' 2600 3419 819 0.761
CH3CCCH3 2-Butyne 16 E" 371 250 -121 1.484
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 21 A" 162 83 -79 1.941
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.624
COBr2 Carbonic dibromide 4 B1 757 509 -248 1.489
COBr2 Carbonic dibromide 6 B2 512 342 -170 1.496
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.266
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 140 -30 1.218
C5H8O Methyl cyclopropyl ketone 34 A" 265 572 307 0.463
C5H8O Methyl cyclopropyl ketone 33 A" 601 972 371 0.619
C5H8O Methyl cyclopropyl ketone 31 A" 865 1337 472 0.647
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3039 2011 0.338
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.021
C5H8O Methyl cyclopropyl ketone 12 A' 1170 736 -434 1.589
C5H8O Methyl cyclopropyl ketone 11 A' 1201 911 -290 1.318
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.440
C5H8O Methyl cyclopropyl ketone 9 A' 1386 982 -404 1.411
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1143 -298 1.261
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1193 -265 1.222
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1341 -384 1.286
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1357 -1572 2.159
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1724 -1246 1.723
NaOH sodium hydroxide 3 Π 300 100 -200 3.000
SiF2 Silicon difluoride 2 A1 278 228 -50 1.218
C2F2 difluoroacetylene 4 Πg 270 205 -65 1.318
CH3SSCH3 Disulfide, dimethyl 13 A 117 63 -54 1.862
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.409
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
CH3OO methylperoxy radical 12 A" 170 118 -52 1.439
C4N2 2-Butynedinitrile 7 Πg 263 172 -91 1.528
SO2F2 Sulfuryl fluoride 9 B2 553 450 -103 1.228
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.234
SO2F2 Sulfuryl fluoride 5 A2 388 311 -77 1.249
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 190 -74 1.387
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 112 -246 3.207
C3H3 Propargyl radical 7 B1 490 376 -114 1.302
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
H2SO4 Sulfuric acid 7 A 379 311 -68 1.218
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.326
C4H6 Methylenecyclopropane 17 B1 360 264 -96 1.365
F2SO Thionyl Fluoride 4 A' 378 299 -79 1.262
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.241
C2Cl2 dichloroacetylene 4 Πg 333 261 -72 1.275
SiF4 Silicon tetrafluoride 2 E 268 214 -54 1.252
HClO4 perchloric acid 12 A" 191 108 -83 1.773
BrF5 bromine pentafluoride 6 B2 281 199 -82 1.415
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.239
Li2O dilithium oxide 3 Πu 112 160 49 0.696
C3 carbon trimer 3 Πu 63 -179 -242 -0.354
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.246
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.223
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.446
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.299
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.304
GeF2 Germanium difluoride 2 A1 263 216 -47 1.215
F3PO Phosphoryl fluoride 5 E 482 395 -87 1.221
F3PO Phosphoryl fluoride 6 E 336 274 -62 1.228
BF3+ boron trifluoride cation 4 E' 411 241 -170 1.706
BF3+ boron trifluoride cation 3 E' 1662 1181 -481 1.407
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
ClFO3 Perchloryl fluoride 5 E 589 481 -108 1.225
H3O+ hydronium cation 2 A1 954 700 -255 1.364
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
B2Cl4 Diboron tetrachloride 9 E 104 83 -21 1.251
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.229
ClOO chloroperoxy radical 3 A' 201 324 123 0.621
SF5Cl sulfur chloropentafluoride 5 B1 625 429 -196 1.456
SF5Cl sulfur chloropentafluoride 7 B2 505 299 -206 1.690
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.689
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
B2H6 Diborane 14 B2u 368 260 -108 1.416
HSO3 HOSO2 3 A 1296 1031 -265 1.257
ClONO chlorine nitrite 5 A' 270 187 -83 1.445
CH3BO Borane, methyloxo- 7 E 897 1333 436 0.673
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 264 121 0.542
H2OH2O water dimer 8 A' 103 183 80 0.562
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 169 61 0.638
H2OH2O water dimer 12 A" 88 143 55 0.614