National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 mPW1PW91/6-31G*
Calculated values were scaled by 0.9483.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 137 -122 1.894
CH3COOH Acetic acid 18 A" 93 73 -20 1.277
CH3OH Methyl alcohol 12 A" 200 329 129 0.608
CH3COCH3 Acetone 12 A2 77 21 -56 3.740
C2H4+ Ethylene cation 4 Au 84 -391 -476 -0.215
CHONH2 formamide 12 A" 289 146 -143 1.975
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.456
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.188
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C4H8S Thiophene, tetrahydro- 5 A 1464 2942 1478 0.498
C4H8S Thiophene, tetrahydro- 6 A 1441 2942 1501 0.490
C4H8S Thiophene, tetrahydro- 7 A 1321 2925 1604 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2925 1649 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1435 411 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1433 545 0.620
C4H8S Thiophene, tetrahydro- 13 A 829 1315 486 0.630
C4H8S Thiophene, tetrahydro- 14 A 822 1291 469 0.637
C4H8S Thiophene, tetrahydro- 15 A 678 1266 588 0.536
C4H8S Thiophene, tetrahydro- 16 A 472 1242 770 0.380
C4H8S Thiophene, tetrahydro- 17 A 290 1198 908 0.242
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C6F6 hexafluorobenzene 7 B2g 719 511 -208 1.408
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.302
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 18 B1 90 48 -42 1.883
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C5H8 1,4-Pentadiene 16 A 137 283 146 0.484
CH3ONO Methyl nitrite 15 A" 186 116 -70 1.601
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -79 -529 -5.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
CH3OO methylperoxy radical 12 A" 170 134 -36 1.268
CH3 Methyl radical 2 A2" 606 433 -173 1.399
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.793
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.617
HCCN cyanomethylene 5 Π 129 -296 -425 -0.435
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3O Tricarbon monoxide 5 Π 109 174 65 0.628
C3 carbon trimer 3 Πu 63 141 78 0.449
TiO2 Titanium dioxide 1 A1 959 339 -620 2.832
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
ClOO chloroperoxy radical 2 A' 414 277 -136 1.492
ClOO chloroperoxy radical 3 A' 201 121 -81 1.671
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.688
H2OH2O water dimer 7 A' 143 220 77 0.650
H2OH2O water dimer 11 A" 108 167 59 0.647
H2OH2O water dimer 12 A" 88 65 -23 1.359
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.597
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
ZnCN Zinc monocyanide 3 Π 212 67 -145 3.145