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 B3LYP/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CHONH2 formamide 12 A" 289 213 -76 1.354
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C4H8S Thiophene, tetrahydro- 5 A 1464 2954 1490 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2953 1512 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2931 1610 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2931 1655 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1437 414 0.712
C4H8S Thiophene, tetrahydro- 12 A 888 1434 546 0.619
C4H8S Thiophene, tetrahydro- 13 A 829 1317 488 0.629
C4H8S Thiophene, tetrahydro- 14 A 822 1297 475 0.634
C4H8S Thiophene, tetrahydro- 15 A 678 1268 590 0.535
C4H8S Thiophene, tetrahydro- 16 A 472 1249 777 0.378
C4H8S Thiophene, tetrahydro- 17 A 290 1201 911 0.242
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C6H6 Benzvalene 10 A1 996 739 -257 1.348
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
H2CS- thioformaldehyde anion 4 B1 450 116 -334 3.896
ZnO zinc monoxide 1 Σ 720 544 -176 1.323
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C2H Ethynyl radical 3 Π 372 293 -79 1.270
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.597
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
HCCN cyanomethylene 5 Π 129 -168 -297 -0.767
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.421
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.290
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.351
C3 carbon trimer 3 Πu 63 104 41 0.609
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 -19 -107 -4.578
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.747
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257