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/6-311G*
Calculated values were scaled by 0.9471.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.694
CH3COOH Acetic acid 18 A" 93 71 -22 1.310
CH3OH Methyl alcohol 12 A" 200 348 148 0.574
C6H6 Benzene 8 B2g 703 389 -314 1.807
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 328 114 0.653
C2H2 Acetylene 4 Πg 612 384 -228 1.592
HCN+ hydrogen cyanide cation 1 Σ 3050 3666 617 0.832
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CHONH2 formamide 12 A" 289 -205 -494 -1.409
CH3CCH propyne 10 E 328 239 -89 1.373
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.332
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.307
C9H8 Indene 40 A" 690 496 -194 1.391
C9H8 Indene 41 A" 549 377 -172 1.455
C6H5CN phenyl cyanide 19 B1 688 532 -156 1.294
C6H5CHO benzaldehyde 32 A" 688 419 -269 1.641
C6H4O2 parabenzoquinone 17 B2g 241 162 -79 1.486
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.306
C6H5Cl chlorobenzene 18 B1 685 425 -260 1.611
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 151 -42 1.275
C5H8 Cyclopentene 18 A' 254 179 -75 1.420
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.009
NH2CN cyanamide 5 A' 408 665 257 0.614
C4H2 Diacetylene 7 Πg 482 -194 -676 -2.486
C4H2 Diacetylene 8 Πu 630 459 -171 1.374
C6H5F Fluorobenzene 18 B1 685 510 -175 1.342
CH3CCCH3 2-Butyne 16 E" 371 199 -172 1.868
C3H6O Oxetane 18 B1 90 -51 -140 -1.771
HCNO fulminic acid 5 Π 224 -345 -569 -0.650
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.520
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
HCCCl Chloroacetylene 5 Π 326 217 -109 1.504
CH3ONO Methyl nitrite 15 A" 186 84 -102 2.210
C6H8 1,4-Cyclohexadiene 19 B1u 108 61 -47 1.774
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1679 -1291 1.769
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1425 -1504 2.056
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1025 -361 1.352
C5H8O Methyl cyclopropyl ketone 10 A' 1352 942 -410 1.436
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.603
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.052
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3016 1988 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1409 544 0.614
C5H8O Methyl cyclopropyl ketone 33 A" 601 1011 410 0.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.459
CaO Calcium monoxide 1 Σ 732 506 -226 1.447
LiOH lithium hydroxide 3 Π 257 402 146 0.638
NaOH sodium hydroxide 3 Π 300 209 -91 1.433
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.584
CN Cyano radical 1 Σ 2069 2710 642 0.763
C2H Ethynyl radical 2 Σ 1841 2341 500 0.786
C2H Ethynyl radical 3 Π 372 766 394 0.485
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.686
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 116 -148 2.276
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.045
CH3CO Acetyl radical 4 A' 1420 3024 1604 0.470
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.621
CH2CHO Vinyloxy radical 10 A" 703 1016 313 0.692
C4H6 Methylenecyclopropane 17 B1 360 258 -102 1.393
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.872
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.277
BF3+ boron trifluoride cation 3 E' 1662 2144 482 0.775
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
FOOF Perfluoroperoxide 3 A 360 233 -127 1.546
FOOF Perfluoroperoxide 4 A 202 129 -73 1.570
AsH3+ Arsine cation 2 A1 452 661 209 0.684
CaF2 Calcium difluoride 2 A1 120 59 -61 2.038
ZnCl Zinc monochloride 1 Σ 391 299 -91 1.305
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
O3 Ozone 3 B2 1042 2153 1111 0.484
NO Nitric oxide 1 Σ 1904 3347 1443 0.569
NO2 Nitrogen dioxide 3 B2 1618 2378 760 0.680
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.354
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.384
VO Vanadium monoxide 1 Σ 1011 1820 809 0.556
Li2O dilithium oxide 3 Πu 112 58 -53 1.915
FO Oxygen monofluoride 1 Σ 1053 2329 1276 0.452
C3 carbon trimer 3 Πu 63 172 109 0.368
C5H5- cylopentadienyl anion 8 E1" 625 473 -152 1.321
C5H5- cylopentadienyl anion 14 E2" 600 450 -150 1.332
CaOH Calcium monohydroxide 2 Σ 353 625 272 0.565
CaOH Calcium monohydroxide 3 Π 609 361 -248 1.687
PS phosphorus sulfide 1 Σ 739 1288 549 0.574
ClNO2 Nitryl chloride 3 A1 364 280 -84 1.302
SF5Cl sulfur chloropentafluoride 5 B1 625 456 -169 1.370
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.636
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.630
H3O+ hydronium cation 2 A1 954 720 -234 1.325
ZnH Zinc monohydride 1 Σ 1608 1070 -537 1.502
PO Phosphorus monoxide 1 Σ 1233 3543 2310 0.348
AlO Aluminum monoxide 1 Σ 979 744 -235 1.316
SCN thiocyanato radical 1 Σ 1942 2404 462 0.808
ClOO chloroperoxy radical 2 A' 414 1057 643 0.391
ClOO chloroperoxy radical 3 A' 201 487 286 0.413
NCO isocyanato radical 1 Σ 1921 2350 429 0.817
H2OH2O water dimer 7 A' 143 206 63 0.696
H2OH2O water dimer 8 A' 103 149 46 0.691
H2OH2O water dimer 11 A" 108 168 60 0.644
H2POH Phosphinous acid 9 A" 375 271 -104 1.383
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628
ONONO Nitrosyl nitrite 9 B2 380 220 -160 1.725
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
AsN Arsenic mononitride 1 Σ 1069 825 -243 1.295
FO2 Dioxygen monofluoride 3 A' 376 654 278 0.575
FO2 Dioxygen monofluoride 2 A' 579 1229 650 0.471
FO2 Dioxygen monofluoride 1 A' 1487 2694 1207 0.552