return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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 B1B95/aug-cc-pVDZ
Calculated values were scaled by 0.9579.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 70 -23 1.319
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.407
C3F8 perfluoropropane 13 A2 276 205 -71 1.344
CH3COOCH3 methyl acetate 26 A" 136 70 -66 1.945
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.798
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
C5H12 Pentane 23 A2 131 103 -28 1.272
C4H8S Thiophene, tetrahydro- 5 A 1464 2959 1495 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2958 1517 0.487
C4H8S Thiophene, tetrahydro- 7 A 1321 2943 1622 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2942 1666 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1397 509 0.636
C4H8S Thiophene, tetrahydro- 13 A 829 1298 469 0.639
C4H8S Thiophene, tetrahydro- 14 A 822 1269 447 0.648
C4H8S Thiophene, tetrahydro- 15 A 678 1239 561 0.547
C4H8S Thiophene, tetrahydro- 16 A 472 1219 747 0.387
C4H8S Thiophene, tetrahydro- 17 A 290 1181 891 0.246
C5H8 Cyclopentene 18 A' 254 142 -112 1.786
C4H6O2 2,3-Butanedione 21 Bg 240 152 -88 1.584
C4H2 Diacetylene 7 Πg 482 197 -285 2.441
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.313
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.290
C3H6O Oxetane 18 B1 90 -29 -118 -3.144
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.268
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C6H6 Benzvalene 10 A1 996 736 -260 1.353
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.552
C4N2 2-Butynedinitrile 7 Πg 263 206 -57 1.277
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
HCCN cyanomethylene 5 Π 129 -289 -418 -0.446
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.324
LiCl lithium chloride 1 Σ 643 -926 -1569 -0.694
HClO4 perchloric acid 12 A" 191 130 -61 1.474
LiF lithium fluoride 1 Σ 911 655 -256 1.391
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
C3 carbon trimer 3 Πu 63 -122 -185 -0.521
C4 Carbon tetramer 4 Πg 323 225 -98 1.434
BH3CO Borane carbonyl 3 A1 1073 738 -335 1.454
BH3CO Borane carbonyl 4 A1 691 -1874 -2565 -0.369
C5H6N+ Pyridinium 6 A1 1490 1180 -310 1.263
C5H6N+ Pyridinium 19 B1 667 516 -151 1.293
ClOO chloroperoxy radical 2 A' 414 291 -122 1.420
ClOO chloroperoxy radical 3 A' 201 114 -88 1.772
Cl3- trichloride anion 2 Σu 327 251 -76 1.305
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.642
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
F3- trifluoride anion 2 Σu 550 411 -139 1.337
H2POH Phosphinous acid 9 A" 375 239 -136 1.571
ZnCN Zinc monocyanide 3 Π 212 167 -45 1.271