return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/6-31G(2df,p)
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CH3COCH3 Acetone 12 A2 77 50 -27 1.545
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.323
C2H4+ Ethylene cation 4 Au 84 -458 -542 -0.184
CHONH2 formamide 12 A" 289 146 -142 1.972
C3F8 perfluoropropane 13 A2 276 212 -64 1.303
CH3COCH2CH3 2-Butanone 33 A" 87 -7 -94 -12.802
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.415
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
C4H8S Thiophene, tetrahydro- 5 A 1464 2952 1488 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 1430 407 0.715
C4H8S Thiophene, tetrahydro- 12 A 888 1428 540 0.622
C4H8S Thiophene, tetrahydro- 13 A 829 1314 485 0.631
C4H8S Thiophene, tetrahydro- 14 A 822 1293 471 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1260 582 0.538
C4H8S Thiophene, tetrahydro- 16 A 472 1240 768 0.381
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
C5H8 Cyclopentene 18 A' 254 129 -125 1.972
C2H4O3 trioxolane124 21 B 193 155 -38 1.246
C3H3N3 1,3,5-Triazine 10 E' 1410 3053 1643 0.462
C3H3N3 1,3,5-Triazine 12 E' 657 1393 736 0.472
C6F6 hexafluorobenzene 7 B2g 719 541 -178 1.330
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.285
C6H4 Benzyne 24 B2 472 352 -120 1.340
C5H12 Propane, 2,2-dimethyl- 12 T1 203 293 90 0.692
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.263
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.335
C3H6O Oxetane 18 B1 90 69 -21 1.306
HCNO fulminic acid 5 Π 224 96 -128 2.339
Zn(CH3)2 dimethyl zinc 11 E' 134 97 -37 1.387
C6H6 Benzvalene 10 A1 996 745 -251 1.337
H2CS- thioformaldehyde anion 4 B1 450 -147 -597 -3.051
NaOH sodium hydroxide 3 Π 300 102 -198 2.948
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.299
C2H+ Ethynyl cation 3 Π 550 785 236 0.700
CH3OO methylperoxy radical 12 A" 170 123 -47 1.377
CH3 Methyl radical 2 A2" 606 456 -150 1.330
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.319
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.750
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.529
HCCN cyanomethylene 5 Π 129 -224 -353 -0.575
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.731
CaF2 Calcium difluoride 2 A1 120 94 -26 1.281
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
Li2O dilithium oxide 3 Πu 112 165 53 0.677
C3 carbon trimer 3 Πu 63 166 103 0.382
Cu2 Copper dimer 1 Σg 265 406 141 0.652
ZnH2 Zinc hydride 3 Πu 633 398 -235 1.590
ClOO chloroperoxy radical 2 A' 414 328 -86 1.261
ClOO chloroperoxy radical 3 A' 201 116 -85 1.737
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.708
H2OH2O water dimer 7 A' 143 208 65 0.686
H2OH2O water dimer 8 A' 103 148 45 0.696
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 -33 -121 -2.637
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
ZnCH3 Zinc monomethyl 6 E 315 575 260 0.548
ZnCN Zinc monocyanide 3 Π 212 127 -85 1.666