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/6-311+G(3df,2p)
Calculated values were scaled by 0.9086.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
CH3CONH2 Acetamide 20 A 259 143 -116 1.808
CH3COCH3 Acetone 12 A2 77 39 -38 1.987
CHONH2 formamide 12 A" 289 195 -94 1.481
CH3COCH2CH3 2-Butanone 33 A" 87 17 -70 5.047
CH3COOCH3 methyl acetate 27 A" 110 79 -31 1.400
C4H8S Thiophene, tetrahydro- 5 A 1464 2902 1438 0.505
C4H8S Thiophene, tetrahydro- 6 A 1441 2899 1458 0.497
C4H8S Thiophene, tetrahydro- 7 A 1321 2875 1554 0.459
C4H8S Thiophene, tetrahydro- 8 A 1276 2874 1598 0.444
C4H8S Thiophene, tetrahydro- 11 A 1023 1462 439 0.700
C4H8S Thiophene, tetrahydro- 12 A 888 1460 572 0.608
C4H8S Thiophene, tetrahydro- 13 A 829 1348 519 0.615
C4H8S Thiophene, tetrahydro- 14 A 822 1329 507 0.619
C4H8S Thiophene, tetrahydro- 15 A 678 1300 622 0.522
C4H8S Thiophene, tetrahydro- 16 A 472 1272 800 0.371
C4H8S Thiophene, tetrahydro- 17 A 290 1221 931 0.237
C5H8 Cyclopentene 18 A' 254 144 -110 1.769
NH2CN cyanamide 5 A' 408 609 201 0.670
C2H3NO3 Oxamic acid 1 A' 3340 3741 401 0.893
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.317
HCNO fulminic acid 5 Π 224 552 327 0.406
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C2F2 difluoroacetylene 4 Πg 270 501 231 0.539
H2CS- thioformaldehyde anion 4 B1 450 190 -260 2.371
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.333
C2H Ethynyl radical 3 Π 372 556 185 0.668
CH3 Methyl radical 2 A2" 606 374 -232 1.621
CH2OH Hydroxymethyl radical 8 A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 A 234 363 129 0.644
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 133 -131 1.990
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.965
HNCS Isothiocyanic acid 5 A' 469 339 -131 1.385
C2Cl2 dichloroacetylene 4 Πg 333 488 155 0.682
CaF2 Calcium difluoride 2 A1 120 45 -75 2.660
N2O4 Dinitrogen tetroxide 3 Ag 265 417 152 0.636
N2O4 Dinitrogen tetroxide 4 Au 82 56 -26 1.461
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.618
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 8 A" 414 636 222 0.651
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.550
NS Mononitrogen monosulfide 1 Σ 1219 860 -358 1.416
C4 Carbon tetramer 4 Πg 323 496 173 0.652
PS phosphorus sulfide 1 Σ 739 499 -240 1.482
N3 azide radical 3 Πu 457 653 196 0.699
AlO Aluminum monoxide 1 Σ 979 714 -265 1.371
ClOO chloroperoxy radical 2 A' 414 706 293 0.586
ClOO chloroperoxy radical 3 A' 201 439 237 0.459
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.560
Mg2 Magnesium diatomic 1 Σg 51 3 -48 19.144
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
H2COO dioxymethyl 6 A' 908 552 -356 1.646