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 B3PW91/6-311G*
Calculated values were scaled by 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
C2H4+ Ethylene cation 4 Au 84 -435 -519 -0.193
CHONH2 formamide 12 A" 289 215 -74 1.342
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
C4H8S Thiophene, tetrahydro- 5 A 1464 2951 1487 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2951 1510 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2932 1611 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2932 1656 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1434 411 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1432 544 0.620
C4H8S Thiophene, tetrahydro- 13 A 829 1319 490 0.629
C4H8S Thiophene, tetrahydro- 14 A 822 1293 471 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1271 593 0.533
C4H8S Thiophene, tetrahydro- 16 A 472 1250 778 0.377
C4H8S Thiophene, tetrahydro- 17 A 290 1205 915 0.241
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
C6H6 Benzvalene 10 A1 996 739 -257 1.347
H2CS- thioformaldehyde anion 4 B1 450 -49 -499 -9.244
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnO zinc monoxide 1 Σ 720 574 -146 1.254
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.636
HCCN cyanomethylene 5 Π 129 -271 -400 -0.475
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 458 -162 1.353
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.302
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -80 1.259
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
H3O+ hydronium cation 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525
ClONO chlorine nitrite 5 A' 270 194 -76 1.395