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 CCD/6-31G**
Calculated values were scaled by 0.9376.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 209 64 0.693
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H2 Acetylene 4 Πg 612 464 -148 1.320
HCN+ hydrogen cyanide cation 1 Σ 3050 3480 430 0.876
HCN+ hydrogen cyanide cation 2 Σ 1800 2697 897 0.667
CHONH2 formamide 12 A" 289 -144 -432 -2.008
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
C3F8 perfluoropropane 13 A2 276 213 -63 1.297
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.415
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.345
C6H4O2 parabenzoquinone 30 B3u 109 83 -26 1.309
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.795
C6H5Cl chlorobenzene 18 B1 685 519 -166 1.320
C5H8 Cyclopentene 18 A' 254 158 -96 1.604
NH2CN cyanamide 5 A' 408 641 233 0.636
C4H6O2 2,3-Butanedione 21 Bg 240 117 -123 2.050
C6H5F Fluorobenzene 18 B1 685 523 -162 1.311
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 16 A" 984 766 -218 1.285
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.281
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.300
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.884
C3H6O Oxetane 18 B1 90 -44 -134 -2.043
C6H4F2 1,4-difluorobenzene 16 B2g 692 511 -181 1.354
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
HCCCl Chloroacetylene 5 Π 326 243 -83 1.342
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.540
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.286
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1746 -1224 1.701
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1436 -1493 2.039
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1055 -331 1.314
C5H8O Methyl cyclopropyl ketone 10 A' 1352 952 -400 1.420
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.334
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.606
C5H8O Methyl cyclopropyl ketone 13 A' 1096 355 -741 3.084
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1176 354 0.699
C5H8O Methyl cyclopropyl ketone 33 A" 601 1022 421 0.588
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.639
CN Cyano radical 1 Σ 2069 2497 429 0.828
C2H Ethynyl radical 3 Π 372 720 348 0.516
CH3 Methyl radical 2 A2" 606 388 -219 1.565
CH2OH Hydroxymethyl radical 8 A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 A 234 411 177 0.570
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C2Cl2 dichloroacetylene 4 Πg 333 195 -138 1.704
C2Cl2+ dichloroacetylene cation 5 Πu 233 169 -64 1.378
BF3+ boron trifluoride cation 3 E' 1662 2069 407 0.803
FOOF Perfluoroperoxide 1 A 1210 937 -273 1.292
AsH3+ Arsine cation 2 A1 452 661 209 0.684
ZnCN Zinc monocyanide 3 Π 212 74 -138 2.870
NO Nitric oxide 1 Σ 1904 3090 1186 0.616
N2O3 Dinitrogen trioxide 9 A" 63 133 70 0.475
VO Vanadium monoxide 1 Σ 1011 1845 834 0.548
Li2O dilithium oxide 3 Πu 112 80 -32 1.394
C3 carbon trimer 3 Πu 63 100 37 0.634
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 387 -222 1.574
PS phosphorus sulfide 1 Σ 739 1101 362 0.671
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
SF5Cl sulfur chloropentafluoride 7 B2 505 310 -195 1.631
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.637
ZnH2 Zinc hydride 3 Πu 633 473 -160 1.337
PO Phosphorus monoxide 1 Σ 1233 3026 1792 0.408
PN+ phosphorus nitride cation 1 Σ 1200 2106 906 0.570
Cl3- trichloride anion 2 Σu 327 212 -115 1.540
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.680
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
ClONO chlorine nitrite 4 A' 406 590 184 0.689
CH3BO Borane, methyloxo- 7 E 897 1429 532 0.628
ONONO Nitrosyl nitrite 9 B2 380 564 184 0.674