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 HF/CEP-31G*
Calculated values were scaled by 0.898.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
CH3OH Methyl alcohol 12 A" 200 307 107 0.651
CH3COCH3 Acetone 12 A2 77 58 -19 1.337
C2H4+ Ethylene cation 4 Au 84 396 312 0.212
CHONH2 formamide 12 A" 289 -166 -454 -1.743
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.428
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.776
C4H8S Thiophene, tetrahydro- 5 A 1464 2929 1465 0.500
C4H8S Thiophene, tetrahydro- 6 A 1441 2928 1487 0.492
C4H8S Thiophene, tetrahydro- 7 A 1321 2906 1585 0.455
C4H8S Thiophene, tetrahydro- 8 A 1276 2897 1621 0.441
C4H8S Thiophene, tetrahydro- 11 A 1023 1453 430 0.704
C4H8S Thiophene, tetrahydro- 12 A 888 1452 564 0.612
C4H8S Thiophene, tetrahydro- 13 A 829 1343 514 0.617
C4H8S Thiophene, tetrahydro- 14 A 822 1315 493 0.625
C4H8S Thiophene, tetrahydro- 15 A 678 1296 618 0.523
C4H8S Thiophene, tetrahydro- 16 A 472 1261 789 0.374
C4H8S Thiophene, tetrahydro- 17 A 290 1205 915 0.241
C5H8 Cyclopentene 18 A' 254 177 -77 1.432
C2H3NO3 Oxamic acid 21 A" 162 30 -132 5.451
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 1.993
NH2CN cyanamide 5 A' 408 680 272 0.600
SiC silicon monocarbide 1 Σ 965 721 -244 1.338
C6H4 Benzyne 24 B2 472 82 -390 5.744
C3O2 Carbon suboxide 7 Πu 61 159 98 0.384
HCNO fulminic acid 5 Π 224 540 316 0.415
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 -241 -691 -1.870
LiOH lithium hydroxide 3 Π 257 367 111 0.698
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.386
CH3 Methyl radical 2 A2" 606 288 -319 2.107
C2H+ Ethynyl cation 3 Π 550 844 295 0.651
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 848 -288 1.340
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 142 -122 1.854
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.674
CH2OH Hydroxymethyl radical 9 A 234 372 138 0.630
CH2OH Hydroxymethyl radical 8 A 482 783 301 0.616
HCCN cyanomethylene 5 Π 129 -455 -584 -0.283
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.670
HNCS Isothiocyanic acid 5 A' 469 305 -164 1.539
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.671
FOOF Perfluoroperoxide 2 A 630 1044 414 0.604
FOOF Perfluoroperoxide 5 B 614 1030 416 0.596
N2O4 Dinitrogen tetroxide 3 Ag 265 408 143 0.649
N2O4 Dinitrogen tetroxide 4 Au 82 54 -28 1.520
N2O3 Dinitrogen trioxide 6 A' 241 413 172 0.584
N2O3 Dinitrogen trioxide 7 A' 205 326 121 0.628
N2O3 Dinitrogen trioxide 8 A" 414 608 194 0.681
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.654
SiN Silicon nitride 1 Σ 1151 779 -372 1.478
SiP Silicon monophosphide 1 Σ 616 413 -203 1.492
CP Carbon monophosphide 1 Σ 1240 873 -367 1.421
C2H4O4 Formic acid dimer 17 Bu 3084 3496 412 0.882
C2H4O4 Formic acid dimer 24 Bu 268 186 -82 1.442
AlO Aluminum monoxide 1 Σ 979 698 -282 1.404
PN+ phosphorus nitride cation 1 Σ 1200 611 -589 1.962
BH3CO Borane carbonyl 4 A1 691 440 -251 1.570
PS phosphorus sulfide 1 Σ 739 481 -258 1.538
C3 carbon trimer 3 Πu 63 260 197 0.244
F3- trifluoride anion 2 Σu 550 -417 -967 -1.320
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
Li2O dilithium oxide 3 Πu 112 183 71 0.611
NS Mononitrogen monosulfide 1 Σ 1219 789 -429 1.544
C3O Tricarbon monoxide 5 Π 109 224 115 0.486
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.905
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.533
ClOO chloroperoxy radical 2 A' 414 644 231 0.642
ClOO chloroperoxy radical 3 A' 201 402 200 0.502
Cl3- trichloride anion 2 Σu 327 -82 -409 -3.979
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 305 -187 1.611
H2COO dioxymethyl 6 A' 908 510 -398 1.780
NNS Nitrogen sulfide 2 Σ 752 537 -215 1.401
HSO3 HOSO2 4 A 1097 813 -285 1.350
ClONO chlorine nitrite 4 A' 406 681 275 0.596