National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CISD/3-21G*
Calculated values were scaled by 0.9344.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2H4+ Ethylene cation 4 Au 84 -246 -330 -0.342
CHONH2 formamide 12 A" 289 425 136 0.679
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.423
CF2CCl2 difluorodichloroethylene 7 B1 1327 647 -680 2.051
CF2CCl2 difluorodichloroethylene 8 B1 989 335 -654 2.953
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.793
C3H6O 2-Propen-1-ol 24 A 188 92 -96 2.051
C2H2N4 sym-tetrazine 13 B2u 883 547 -336 1.613
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 597 246 0.588
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 356 -853 3.395
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 387 -146 1.378
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.665
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.413
C4H2 Diacetylene 7 Πg 482 -532 -1014 -0.906
C4H2 Diacetylene 9 Πu 231 158 -73 1.458
C2H3NO3 Oxamic acid 3 A' 2600 3426 826 0.759
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.548
C3H6O Oxetane 23 B2 1228 945 -283 1.300
HCNO fulminic acid 3 Σ 1254 932 -322 1.345
HCNO fulminic acid 5 Π 224 484 260 0.463
Zn(CH3)2 dimethyl zinc 11 E' 134 -83 -217 -1.615
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
FCO+ Carbonyl fluoride cation 3 Π 650 471 -179 1.380
C2H Ethynyl radical 3 Π 372 604 232 0.615
CH3 Methyl radical 2 A2" 606 419 -187 1.446
CH2OH Hydroxymethyl radical 9 A 234 401 167 0.583
H2CCCCH2 Butatriene 10 B2g 544 353 -191 1.541
OH- hydroxide anion 1 Σ 3738 2470 -1268 1.514
OH Hydroxyl radical 1 Σ 3738 3042 -695 1.229
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
HClO4 perchloric acid 12 A" 191 98 -93 1.940
HF Hydrogen fluoride 1 Σ 4138 3474 -664 1.191
H2O2 Hydrogen peroxide 4 A 371 111 -260 3.353
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
FOOF Perfluoroperoxide 4 A 202 134 -68 1.509
FOOF Perfluoroperoxide 5 B 614 969 355 0.633
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
N2O Nitrous oxide 2 Σ 1298 977 -322 1.329
N2O Nitrous oxide 3 Π 596 459 -137 1.298
NO Nitric oxide 1 Σ 1904 3509 1605 0.543
C3 carbon trimer 3 Πu 63 -90 -154 -0.701
TiO Titanium monoxide 1 Σ 1009 1425 416 0.708
Cu2 Copper dimer 1 Σg 265 96 -168 2.745
PS phosphorus sulfide 1 Σ 739 1582 843 0.467
BrNO Nitrosyl bromide 1 A' 1832 1416 -416 1.294
TiO2 Titanium dioxide 1 A1 959 334 -625 2.874
NH2- amino anion 1 A1 3122 2458 -664 1.270
NH2- amino anion 3 B2 3190 2486 -705 1.284
SF5Cl sulfur chloropentafluoride 5 B1 625 485 -140 1.288
SF5Cl sulfur chloropentafluoride 7 B2 505 337 -168 1.498
SF5Cl sulfur chloropentafluoride 11 E 397 266 -131 1.492
H3O+ hydronium cation 2 A1 954 299 -655 3.191
ZnH2 Zinc hydride 2 Σu 1889 1450 -440 1.303
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.858
Cl3- trichloride anion 2 Σu 327 232 -95 1.412
H2OH2O water dimer 6 A' 311 481 170 0.646
H2OH2O water dimer 7 A' 143 251 108 0.570
H2OH2O water dimer 8 A' 103 201 98 0.513
H2OH2O water dimer 10 A" 523 774 251 0.676
H2OH2O water dimer 11 A" 108 206 98 0.523
H2OH2O water dimer 12 A" 88 132 44 0.668
Na2 Sodium diatomic 1 Σg 159 117 -42 1.356
H2POH Phosphinous acid 9 A" 375 220 -155 1.706
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.968
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
ClONO chlorine nitrite 4 A' 406 603 197 0.674
CH3BO Borane, methyloxo- 7 E 897 1463 566 0.613
ONONO Nitrosyl nitrite 9 B2 380 618 238 0.615