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 B2PLYP/6-31G*
Calculated values were scaled by 0.9492.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3OH Methyl alcohol 12 A" 200 333 133 0.600
CH3COCH3 Acetone 12 A2 77 45 -32 1.718
C2H4+ Ethylene cation 4 Au 84 -324 -408 -0.259
CHONH2 formamide 12 A" 289 -75 -364 -3.825
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.278
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.356
CBr2F2 Methane, dibromodifluoro- 3 A1 140 316 176 0.443
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.268
CH3COCH2CH3 2-Butanone 33 A" 87 18 -69 4.909
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.022
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
C4H8O Furan, tetrahydro- 33 B 137 39 -98 3.500
C4H8S Thiophene, tetrahydro- 3 A 2922 1327 -1595 2.201
C4H8S Thiophene, tetrahydro- 4 A 2862 1279 -1583 2.238
C4H8S Thiophene, tetrahydro- 6 A 1441 1015 -426 1.420
C4H8S Thiophene, tetrahydro- 7 A 1321 864 -457 1.529
C4H8S Thiophene, tetrahydro- 8 A 1276 666 -610 1.917
C4H8S Thiophene, tetrahydro- 9 A 1213 280 -933 4.338
C4H8S Thiophene, tetrahydro- 26 B 1196 3007 1811 0.398
C4H8S Thiophene, tetrahydro- 27 B 1125 2950 1825 0.381
C4H8S Thiophene, tetrahydro- 28 B 1061 2929 1868 0.362
C4H8S Thiophene, tetrahydro- 29 B 1037 1466 429 0.708
C4H8S Thiophene, tetrahydro- 32 B 516 871 355 0.592
C5H8 Cyclopentene 18 A' 254 148 -106 1.715
NH2CN cyanamide 5 A' 408 612 204 0.667
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.150
C5H12 Propane, 2,2-dimethyl- 12 T1 203 290 87 0.700
C2H3NO3 Oxamic acid 3 A' 2600 3438 838 0.756
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.273
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.703
C3H6O Oxetane 18 B1 90 -17 -107 -5.207
C3O2 Carbon suboxide 7 Πu 61 115 54 0.528
HCNO fulminic acid 5 Π 224 -189 -413 -1.183
Zn(CH3)2 dimethyl zinc 2 A1' 1157 2913 1756 0.397
Zn(CH3)2 dimethyl zinc 3 A1' 503 1246 743 0.404
Zn(CH3)2 dimethyl zinc 11 E' 134 2979 2845 0.045
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.400
HCCCl Chloroacetylene 5 Π 326 253 -73 1.287
C2F2 difluoroacetylene 4 Πg 270 183 -87 1.473
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1691 -1279 1.757
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1438 -1491 2.036
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1036 -350 1.338
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.433
C5H8O Methyl cyclopropyl ketone 11 A' 1201 890 -311 1.349
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.610
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.067
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1176 354 0.699
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
NaOH sodium hydroxide 3 Π 300 -119 -419 -2.525
C2H+ Ethynyl cation 3 Π 550 817 267 0.673
CH3 Methyl radical 2 A2" 606 416 -191 1.460
C6H6 2,4-Hexadiyne 3 A1' 1381 2232 851 0.619
C6H6 2,4-Hexadiyne 2 A1' 2265 2917 652 0.777
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.706
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 141 -123 1.868
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.317
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
CH2OH Hydroxymethyl radical 8 A 482 690 208 0.699
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
C6H6 2,4-Hexadiyne 5 A1' 554 1238 684 0.448
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.311
C2Cl2 dichloroacetylene 4 Πg 333 213 -120 1.565
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.363
AsF5 Arsenic pentafluoride 6 E' 372 823 451 0.452
AsF5 Arsenic pentafluoride 7 E' 123 333 210 0.370
D2O Deuterium oxide 1 A1 2671 3570 899 0.748
D2O Deuterium oxide 2 A1 1178 1643 465 0.717
D2O Deuterium oxide 3 B2 2788 3692 904 0.755
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.291
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
H3BO3 Boric acid 3 A' 866 3629 2763 0.239
S8 Octasulfur 5 E1 471 184 -287 2.564
S8 Octasulfur 7 E2 475 236 -239 2.014
Cu2 Copper dimer 1 Σg 265 386 122 0.685
CaOH Calcium monohydroxide 3 Π 609 343 -266 1.775
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.588
C5H5- cylopentadienyl anion 12 E2' 854 1362 508 0.627
C5H5- cylopentadienyl anion 11 E2' 1020 2985 1965 0.342
C5H5- cylopentadienyl anion 7 E1' 1003 1433 430 0.700
C5H5- cylopentadienyl anion 6 E1' 1455 3009 1554 0.483
C3 carbon trimer 3 Πu 63 170 106 0.374
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
N2O4 Dinitrogen tetroxide 9 B2u 265 208 -57 1.271
DS Mercapto-d 1 Σ 1886 2589 703 0.728
ZnH2 Zinc hydride 3 Πu 633 496 -137 1.276
FO2 Dioxygen monofluoride 2 A' 579 1296 717 0.447
FO2 Dioxygen monofluoride 3 A' 376 556 180 0.676
Al2 Aluminum diatomic 1 Σg 286 208 -78 1.376
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.957
SF5Cl sulfur chloropentafluoride 11 E 397 234 -163 1.693
SF5Cl sulfur chloropentafluoride 7 B2 505 299 -206 1.690
SF5Cl sulfur chloropentafluoride 5 B1 625 441 -184 1.417
H2OH2O water dimer 12 A" 88 25 -63 3.523
H2OH2O water dimer 11 A" 108 158 50 0.683
H2OH2O water dimer 7 A' 143 216 73 0.661
CH3BO Borane, methyloxo- 7 E 897 1436 539 0.624