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 MP2=FULL/6-31G**
Calculated values were scaled by 0.9344.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 216 71 0.672
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CH3COCH3 Acetone 12 A2 77 53 -24 1.445
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.685
HCN+ hydrogen cyanide cation 1 Σ 3050 3704 654 0.823
HCN+ hydrogen cyanide cation 2 Σ 1800 2767 967 0.651
CHONH2 formamide 12 A" 289 -55 -344 -5.209
C2H2 Acetylene 4 Πg 612 428 -184 1.430
CBr2F2 Methane, dibromodifluoro- 3 A1 140 319 179 0.438
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.336
CH3COOCH3 methyl acetate 27 A" 110 64 -46 1.706
C9H8 Indene 40 A" 690 504 -187 1.371
C6H5CN phenyl cyanide 19 B1 688 526 -162 1.309
C6H5CHO benzaldehyde 32 A" 688 483 -205 1.426
C6H4O2 parabenzoquinone 17 B2g 241 169 -72 1.428
C6H4O2 parabenzoquinone 30 B3u 109 84 -24 1.288
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.769
C6H5Cl chlorobenzene 18 B1 685 476 -209 1.438
C5H8 Cyclopentene 18 A' 254 174 -80 1.460
NH2CN cyanamide 5 A' 408 632 224 0.646
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.138
C6H5F Fluorobenzene 18 B1 685 498 -187 1.376
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 16 A" 984 762 -222 1.291
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.754
CH3CCCH3 2-Butyne 16 E" 371 239 -132 1.551
C3H6O Oxetane 18 B1 90 -86 -175 -1.048
C3O2 Carbon suboxide 7 Πu 61 112 51 0.546
HCNO fulminic acid 5 Π 224 -324 -549 -0.691
C6H4F2 1,4-difluorobenzene 16 B2g 692 488 -204 1.418
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
HCCCl Chloroacetylene 5 Π 326 218 -108 1.497
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 323 -189 1.585
C6H8 1,4-Cyclohexadiene 19 B1u 108 78 -30 1.388
CO+ carbon monoxide cation 1 Σ 2214 2699 485 0.820
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1667 -1303 1.782
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1427 -1502 2.052
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1038 -348 1.335
C5H8O Methyl cyclopropyl ketone 10 A' 1352 942 -410 1.435
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.094
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1412 547 0.613
C5H8O Methyl cyclopropyl ketone 33 A" 601 1008 407 0.596
C5H8O Methyl cyclopropyl ketone 34 A" 265 572 307 0.464
GeO2 Germanium dioxide 3 Πu 196 149 -47 1.316
NaOH sodium hydroxide 3 Π 300 169 -131 1.773
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.406
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.563
CN Cyano radical 1 Σ 2069 2680 612 0.772
C2H Ethynyl radical 2 Σ 1841 2328 487 0.791
C2H Ethynyl radical 3 Π 372 768 396 0.484
CH3OO methylperoxy radical 12 A" 170 124 -46 1.369
CH3 Methyl radical 2 A2" 606 369 -238 1.645
CH2OH Hydroxymethyl radical 8 A 482 732 250 0.658
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.543
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH3CO Acetyl radical 4 A' 1420 3038 1618 0.467
CH2CHO Vinyloxy radical 10 A" 703 1011 308 0.696
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.371
C2Cl2 dichloroacetylene 4 Πg 333 135 -198 2.471
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.362
BF3+ boron trifluoride cation 3 E' 1662 2143 481 0.775
O2+ diatomic oxygen cation 1 Σg 1906 1260 -645 1.512
AsH3+ Arsine cation 2 A1 452 672 220 0.672
BrF5 bromine pentafluoride 6 B2 281 215 -66 1.310
O3 Ozone 3 B2 1042 2218 1176 0.470
NO Nitric oxide 1 Σ 1904 3640 1735 0.523
NO2 Nitrogen dioxide 3 B2 1618 2140 522 0.756
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.383
VO Vanadium monoxide 1 Σ 1011 2047 1036 0.494
Li2O dilithium oxide 3 Πu 112 58 -54 1.925
FO Oxygen monofluoride 1 Σ 1053 2331 1278 0.452
C3 carbon trimer 3 Πu 63 177 114 0.357
SiP Silicon monophosphide 1 Σ 616 930 314 0.662
CaOH Calcium monohydroxide 2 Σ 353 597 244 0.591
CaOH Calcium monohydroxide 3 Π 609 378 -231 1.613
Cu2 Copper dimer 1 Σg 265 388 123 0.683
PS phosphorus sulfide 1 Σ 739 1192 453 0.620
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.662
PO Phosphorus monoxide 1 Σ 1233 3802 2569 0.324
AlO Aluminum monoxide 1 Σ 979 718 -261 1.364
FO2 Dioxygen monofluoride 1 A' 1487 2738 1251 0.543
FO2 Dioxygen monofluoride 2 A' 579 1173 594 0.494
FO2 Dioxygen monofluoride 3 A' 376 619 243 0.608
SCN thiocyanato radical 1 Σ 1942 2388 446 0.813
ClOO chloroperoxy radical 2 A' 414 1022 609 0.405
ClOO chloroperoxy radical 3 A' 201 465 263 0.433
NCO isocyanato radical 1 Σ 1921 2344 423 0.820
H2POH Phosphinous acid 9 A" 375 256 -119 1.467
AsN Arsenic mononitride 1 Σ 1069 823 -245 1.298
Mg2 Magnesium diatomic 1 Σg 51 22 -29 2.319
ZnCH3 Zinc monomethyl 6 E 315 605 290 0.521
CH3BO Borane, methyloxo- 7 E 897 1424 527 0.630
ONONO Nitrosyl nitrite 9 B2 380 257 -123 1.481