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 MP2/6-31G(2df,p)
Calculated values were scaled by 0.9445.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 220 75 0.658
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
CH3OH Methyl alcohol 12 A" 200 317 117 0.631
C2H2 Acetylene 4 Πg 612 476 -136 1.285
HCN+ hydrogen cyanide cation 1 Σ 3050 3591 541 0.849
HCN+ hydrogen cyanide cation 2 Σ 1800 2729 929 0.660
CHONH2 formamide 12 A" 289 -28 -316 -10.418
CBr2F2 Methane, dibromodifluoro- 3 A1 140 339 199 0.414
C3F8 perfluoropropane 13 A2 276 212 -64 1.300
CH3COCH2CH3 2-Butanone 33 A" 87 38 -49 2.265
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.781
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.740
C5H8 Cyclopentene 18 A' 254 175 -79 1.454
CH2NN diazomethane 6 B1 406 110 -296 3.683
NH2CN cyanamide 5 A' 408 643 235 0.634
C4H6O2 2,3-Butanedione 21 Bg 240 118 -122 2.027
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 18 B1 90 -76 -166 -1.186
HCNO fulminic acid 5 Π 224 -362 -586 -0.618
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
COBr2 Carbonic dibromide 4 B1 757 513 -244 1.476
COBr2 Carbonic dibromide 6 B2 512 342 -170 1.499
CO+ carbon monoxide cation 1 Σ 2214 2703 489 0.819
C2F2 difluoroacetylene 4 Πg 270 204 -66 1.323
C5H8O Methyl cyclopropyl ketone 10 A' 1352 931 -421 1.452
C5H8O Methyl cyclopropyl ketone 11 A' 1201 895 -306 1.342
C5H8O Methyl cyclopropyl ketone 12 A' 1170 723 -447 1.618
C5H8O Methyl cyclopropyl ketone 13 A' 1096 352 -744 3.118
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3031 2003 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1382 517 0.626
C5H8O Methyl cyclopropyl ketone 33 A" 601 998 397 0.602
C5H8O Methyl cyclopropyl ketone 34 A" 265 571 306 0.464
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1010 -376 1.372
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1353 -372 1.275
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1408 -1521 2.080
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1680 -1290 1.768
NaOH sodium hydroxide 3 Π 300 213 -87 1.408
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.277
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.349
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 124 -47 1.379
CN Cyano radical 1 Σ 2069 2729 660 0.758
C2H Ethynyl radical 2 Σ 1841 2386 545 0.771
C2H Ethynyl radical 3 Π 372 821 449 0.453
C2H+ Ethynyl cation 3 Π 550 804 254 0.684
CH3OO methylperoxy radical 12 A" 170 127 -43 1.342
CH3 Methyl radical 2 A2" 606 384 -222 1.579
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.695
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.543
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 853 -283 1.332
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.886
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 96 -262 3.729
CH3CO Acetyl radical 4 A' 1420 3041 1621 0.467
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2CHO Vinyloxy radical 10 A" 703 1028 325 0.684
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.290
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.286
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
GaF3 Gallium trifluoride 4 E' 192 133 -59 1.447
D2O Deuterium oxide 1 A1 2671 3670 999 0.728
D2O Deuterium oxide 2 A1 1178 1602 424 0.735
D2O Deuterium oxide 3 B2 2788 3788 1000 0.736
ZnCN Zinc monocyanide 3 Π 212 115 -97 1.841
PCl5 Phosphorus pentachloride 2 A1' 370 286 -84 1.293
CaF2 Calcium difluoride 2 A1 120 87 -33 1.377
O3 Ozone 3 B2 1042 2090 1048 0.499
NO Nitric oxide 1 Σ 1904 3260 1356 0.584
NO2 Nitrogen dioxide 3 B2 1618 3456 1838 0.468
N2O4 Dinitrogen tetroxide 9 B2u 265 191 -74 1.387
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.374
VO Vanadium monoxide 1 Σ 1011 2057 1045 0.492
C3 carbon trimer 3 Πu 63 211 148 0.301
SiP Silicon monophosphide 1 Σ 616 907 291 0.679
CaOH Calcium monohydroxide 2 Σ 353 617 264 0.572
CaOH Calcium monohydroxide 3 Π 609 371 -238 1.641
Cu2 Copper dimer 1 Σg 265 401 137 0.659
DS Mercapto-d 1 Σ 1886 2629 743 0.717
SF5Cl sulfur chloropentafluoride 5 B1 625 473 -152 1.320
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.573
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.559
ZnH2 Zinc hydride 3 Πu 633 386 -246 1.639
AlO Aluminum monoxide 1 Σ 979 708 -272 1.384
ClOO chloroperoxy radical 2 A' 414 1069 656 0.387
ClOO chloroperoxy radical 3 A' 201 479 278 0.420
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
H2OH2O water dimer 12 A" 88 37 -51 2.394
H2POH Phosphinous acid 9 A" 375 264 -112 1.424
Mg2 Magnesium diatomic 1 Σg 51 322 271 0.159
Al2 Aluminum diatomic 1 Σg 286 456 171 0.626
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542
ClONO chlorine nitrite 4 A' 406 311 -95 1.305
CH3BO Borane, methyloxo- 7 E 897 1405 509 0.638
ONONO Nitrosyl nitrite 9 B2 380 285 -95 1.336