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 CID/3-21G*
Calculated values were scaled by 0.9305.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 347 147 0.576
C2H4+ Ethylene cation 4 Au 84 -164 -248 -0.513
CHONH2 formamide 12 A" 289 420 131 0.687
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CF2CCl2 difluorodichloroethylene 7 B1 1327 646 -681 2.055
CF2CCl2 difluorodichloroethylene 8 B1 989 334 -655 2.959
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.796
C3H6O 2-Propen-1-ol 24 A 188 91 -97 2.057
C2H2N4 sym-tetrazine 13 B2u 883 557 -326 1.584
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 596 245 0.589
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 355 -854 3.406
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 386 -147 1.380
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.656
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.380
C4H2 Diacetylene 7 Πg 482 -536 -1018 -0.899
C4H2 Diacetylene 9 Πu 231 158 -73 1.463
C2H3NO3 Oxamic acid 3 A' 2600 3418 818 0.761
C2H3NO3 Oxamic acid 21 A" 162 104 -58 1.553
C3H6O Oxetane 23 B2 1228 949 -279 1.294
HCNO fulminic acid 3 Σ 1254 947 -307 1.325
HCNO fulminic acid 5 Π 224 488 264 0.459
Zn(CH3)2 dimethyl zinc 11 E' 134 -80 -214 -1.668
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
FCO+ Carbonyl fluoride cation 3 Π 650 473 -177 1.374
C2H Ethynyl radical 3 Π 372 705 333 0.527
CH3 Methyl radical 2 A2" 606 415 -192 1.463
CH2OH Hydroxymethyl radical 9 A 234 394 160 0.594
H2CCCCH2 Butatriene 10 B2g 544 341 -203 1.594
OH- hydroxide anion 1 Σ 3738 2508 -1231 1.491
OH Hydroxyl radical 1 Σ 3738 3073 -665 1.216
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
HClO4 perchloric acid 12 A" 191 103 -88 1.845
H2O2 Hydrogen peroxide 4 A 371 108 -263 3.445
O2+ diatomic oxygen cation 1 Σg 1906 1355 -551 1.406
FOOF Perfluoroperoxide 4 A 202 131 -71 1.544
FOOF Perfluoroperoxide 5 B 614 976 362 0.629
BeF2 Beryllium fluoride 3 Πu 343 258 -85 1.328
N2O Nitrous oxide 2 Σ 1298 999 -299 1.299
N2O Nitrous oxide 3 Π 596 462 -135 1.292
NO Nitric oxide 1 Σ 1904 3325 1421 0.573
VO Vanadium monoxide 1 Σ 1011 1432 421 0.706
FO Oxygen monofluoride 1 Σ 1053 1849 796 0.569
C3 carbon trimer 3 Πu 63 -103 -166 -0.617
TiO Titanium monoxide 1 Σ 1009 1521 512 0.664
PS phosphorus sulfide 1 Σ 739 1586 847 0.466
NH2- amino anion 1 A1 3122 2474 -648 1.262
NH2- amino anion 3 B2 3190 2509 -681 1.271
SF5Cl sulfur chloropentafluoride 5 B1 625 484 -141 1.290
SF5Cl sulfur chloropentafluoride 7 B2 505 337 -168 1.500
SF5Cl sulfur chloropentafluoride 11 E 397 266 -131 1.495
H3O+ hydronium cation 2 A1 954 311 -643 3.068
ZnH2 Zinc hydride 2 Σu 1889 1445 -445 1.308
ZnH2 Zinc hydride 3 Πu 633 102 -530 6.191
Cl3- trichloride anion 2 Σu 327 225 -102 1.452
H2OH2O water dimer 6 A' 311 476 165 0.653
H2OH2O water dimer 7 A' 143 248 105 0.577
H2OH2O water dimer 8 A' 103 199 96 0.518
H2OH2O water dimer 10 A" 523 769 246 0.680
H2OH2O water dimer 11 A" 108 204 96 0.528
H2OH2O water dimer 12 A" 88 132 44 0.666
Na2 Sodium diatomic 1 Σg 159 118 -42 1.354
H2POH Phosphinous acid 9 A" 375 220 -155 1.702
Mg2 Magnesium diatomic 1 Σg 51 25 -26 2.046
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
ClONO chlorine nitrite 4 A' 406 599 193 0.677
CH3BO Borane, methyloxo- 7 E 897 1458 561 0.615
HSO3 HOSO2 4 A 1097 799 -298 1.374
ONONO Nitrosyl nitrite 9 B2 380 620 240 0.613