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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 mPW1PW91/3-21G*
Calculated values were scaled by 0.9496.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 397 139 0.651
CH3OH Methyl alcohol 12 A" 200 367 167 0.545
CH3COCH3 Acetone 12 A2 77 61 -16 1.267
CHONH2 formamide 12 A" 289 497 208 0.581
HNCO Isocyanic acid 4 A' 777 574 -202 1.352
HNCO Isocyanic acid 5 A' 577 427 -150 1.352
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
C3F8 perfluoropropane 13 A2 276 200 -76 1.382
C3H6O 2-Propen-1-ol 22 A 377 297 -81 1.272
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.921
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 76 -54 1.711
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.311
C5H8 Cyclopentene 18 A' 254 126 -128 2.014
N2H4 Hydrazine 6 A 780 603 -177 1.293
C2N2 Cyanogen 4 Πg 503 755 252 0.666
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 61 -179 3.955
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3381 781 0.769
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.297
C2H3NO3 Oxamic acid 21 A" 162 113 -49 1.427
HCNO fulminic acid 5 Π 224 528 304 0.425
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.340
C3H6O Oxetane 23 B2 1228 952 -276 1.289
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.448
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.515
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 A 102 77 -25 1.316
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1672 -1298 1.776
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1433 -1496 2.043
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1361 -364 1.268
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1041 -345 1.332
C5H8O Methyl cyclopropyl ketone 10 A' 1352 944 -408 1.433
C5H8O Methyl cyclopropyl ketone 11 A' 1201 867 -334 1.386
C5H8O Methyl cyclopropyl ketone 12 A' 1170 738 -432 1.585
C5H8O Methyl cyclopropyl ketone 13 A' 1096 369 -727 2.968
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3032 2004 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1414 549 0.612
C5H8O Methyl cyclopropyl ketone 32 A" 822 1175 353 0.700
C5H8O Methyl cyclopropyl ketone 33 A" 601 1043 442 0.576
C5H8O Methyl cyclopropyl ketone 34 A" 265 616 351 0.430
C4N2 2-Butynedinitrile 6 Πg 504 904 400 0.557
C4N2 2-Butynedinitrile 8 Πu 472 681 209 0.693
LiOH lithium hydroxide 3 Π 257 403 146 0.637
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.278
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
FCO+ Carbonyl fluoride cation 3 Π 650 499 -151 1.304
C2H Ethynyl radical 3 Π 372 544 172 0.684
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.587
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 142 -122 1.864
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 95 -263 3.766
OH- hydroxide anion 1 Σ 3738 2667 -1072 1.402
C2Cl2 dichloroacetylene 4 Πg 333 499 166 0.667
C2Cl2+ dichloroacetylene cation 4 Πg 318 507 189 0.627
HClO4 perchloric acid 12 A" 191 130 -61 1.465
BF3+ boron trifluoride cation 3 E' 1662 826 -836 2.013
BF3+ boron trifluoride cation 4 E' 411 -221 -632 -1.860
HF Hydrogen fluoride 1 Σ 4138 3544 -594 1.168
NH3 Ammonia 2 A1 950 691 -259 1.375
H2O2 Hydrogen peroxide 4 A 371 63 -308 5.864
O2+ diatomic oxygen cation 1 Σg 1906 1440 -466 1.324
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
FOOF Perfluoroperoxide 5 B 614 932 318 0.659
AsH3+ Arsine cation 2 A1 452 685 233 0.660
BeF2 Beryllium fluoride 3 Πu 343 255 -88 1.343
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.333
CaF2 Calcium difluoride 2 A1 120 17 -103 7.151
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.424
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.349
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.413
Li2O dilithium oxide 3 Πu 112 75 -37 1.496
C3 carbon trimer 3 Πu 63 159 96 0.398
CaOH Calcium monohydroxide 2 Σ 353 631 278 0.559
CaOH Calcium monohydroxide 3 Π 609 475 -134 1.282
TiO2 Titanium dioxide 1 A1 959 348 -611 2.753
ND3 Ammonia-d3 2 A1 748 524 -224 1.427
NH2- amino anion 1 A1 3122 2582 -540 1.209
NH2- amino anion 3 B2 3190 2621 -569 1.217
SF5Cl sulfur chloropentafluoride 5 B1 625 453 -172 1.380
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.651
H3O+ hydronium cation 2 A1 954 474 -480 2.012
ClOO chloroperoxy radical 1 A' 1443 1049 -394 1.376
ClOO chloroperoxy radical 3 A' 201 290 88 0.695
H2OH2O water dimer 6 A' 311 539 228 0.577
H2OH2O water dimer 7 A' 143 287 144 0.498
H2OH2O water dimer 8 A' 103 207 104 0.497
H2OH2O water dimer 10 A" 523 871 348 0.600
H2OH2O water dimer 11 A" 108 224 116 0.482
Na2 Sodium diatomic 1 Σg 159 81 -78 1.955
H2POH Phosphinous acid 9 A" 375 225 -151 1.671
Mg2 Magnesium diatomic 1 Σg 51 112 61 0.455
ZnCH3 Zinc monomethyl 6 E 315 630 315 0.500
CH3BO Borane, methyloxo- 7 E 897 1447 550 0.620
ONONO Nitrosyl nitrite 9 B2 380 601 221 0.632