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 B1B95/6-311G*
Calculated values were scaled by 0.9586.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3CONH2 Acetamide 20 A 259 188 -71 1.379
CH3COOH Acetic acid 18 A" 93 74 -19 1.258
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.266
C2H4+ Ethylene cation 4 Au 84 -466 -550 -0.181
CHONH2 formamide 12 A" 289 204 -84 1.412
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.308
C3F8 perfluoropropane 9 A1 151 107 -44 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.627
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.663
C4H8S Thiophene, tetrahydro- 5 A 1464 2948 1484 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2948 1507 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2930 1609 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2930 1654 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1426 403 0.717
C4H8S Thiophene, tetrahydro- 12 A 888 1425 537 0.623
C4H8S Thiophene, tetrahydro- 13 A 829 1314 485 0.631
C4H8S Thiophene, tetrahydro- 14 A 822 1287 465 0.639
C4H8S Thiophene, tetrahydro- 15 A 678 1265 587 0.536
C4H8S Thiophene, tetrahydro- 16 A 472 1244 772 0.379
C4H8S Thiophene, tetrahydro- 17 A 290 1199 909 0.242
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.273
C5H8 Cyclopentene 18 A' 254 155 -99 1.637
C4H6O2 2,3-Butanedione 21 Bg 240 74 -166 3.238
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.218
C3H6O Oxetane 18 B1 90 57 -33 1.569
HCNO fulminic acid 5 Π 224 173 -51 1.292
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 -129 -579 -3.494
NaOH sodium hydroxide 3 Π 300 73 -227 4.120
ZnO zinc monoxide 1 Σ 720 562 -158 1.281
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.267
CH3 Methyl radical 2 A2" 606 459 -148 1.322
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.835
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.658
HCCN cyanomethylene 5 Π 129 -229 -358 -0.563
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
ZnF Zinc monofluoride 1 Σ 620 469 -151 1.321
ZnCl Zinc monochloride 1 Σ 391 263 -127 1.484
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
H3O+ hydronium cation 2 A1 954 686 -268 1.390
ZnH Zinc monohydride 1 Σ 1608 1063 -544 1.512
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 132 -69 1.527
Cl3- trichloride anion 2 Σu 327 242 -85 1.350
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 7 A' 143 212 69 0.675
H2OH2O water dimer 11 A" 108 174 66 0.621
H2OH2O water dimer 12 A" 88 44 -44 1.994
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532