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 CISD/3-21G*
Calculated values were scaled by 0.9344.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2Cl6 hexachloroethane 12 Eu 114 165 51 0.691
C2H4+ Ethylene cation 4 Au 84 -246 -330 -0.342
CHONH2 formamide 12 A" 289 425 136 0.679
C3H6O 2-Propen-1-ol 24 A 188 92 -96 2.051
C2H2N4 sym-tetrazine 13 B2u 883 547 -336 1.613
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.665
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.413
C4H2 Diacetylene 7 Πg 482 -532 -1014 -0.906
C4H2 Diacetylene 9 Πu 231 158 -73 1.458
C2H3NO3 Oxamic acid 3 A' 2600 3426 826 0.759
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.548
C3H6O Oxetane 23 B2 1228 945 -283 1.300
HCNO fulminic acid 3 Σ 1254 932 -322 1.345
HCNO fulminic acid 5 Π 224 484 260 0.463
Zn(CH3)2 dimethyl zinc 11 E' 134 -83 -217 -1.615
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
H2CS- thioformaldehyde anion 4 B1 450 193 -257 2.330
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
FCO+ Carbonyl fluoride cation 3 Π 650 471 -179 1.380
C2H Ethynyl radical 3 Π 372 604 232 0.615
CH3 Methyl radical 2 A2" 606 419 -187 1.446
CH2OH Hydroxymethyl radical 9 A 234 401 167 0.583
HCCN cyanomethylene 5 Π 129 -186 -315 -0.694
H2CCCCH2 Butatriene 10 B2g 544 353 -191 1.541
CH3SO2NH2 methanesulfonamide 11 A' 689 526 -163 1.309
OH- hydroxide anion 1 Σ 3738 2470 -1268 1.514
OH Hydroxyl radical 1 Σ 3738 3042 -695 1.229
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
HClO4 perchloric acid 12 A" 191 98 -93 1.940
HF Hydrogen fluoride 1 Σ 4138 3474 -664 1.191
H2O2 Hydrogen peroxide 4 A 371 111 -260 3.353
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
FOOF Perfluoroperoxide 4 A 202 134 -68 1.509
FOOF Perfluoroperoxide 5 B 614 969 355 0.633
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
N2O Nitrous oxide 2 Σ 1298 977 -322 1.329
N2O Nitrous oxide 3 Π 596 459 -137 1.298
O3 Ozone 3 B2 1042 1484 442 0.702
OClO- Chlorine dioxide anion 1 A1 790 515 -275 1.533
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.333
C3 carbon trimer 3 Πu 63 -90 -154 -0.701
TiO Titanium monoxide 1 Σ 1009 1425 416 0.708
Cu2 Copper dimer 1 Σg 265 96 -168 2.745
PS phosphorus sulfide 1 Σ 739 1582 843 0.467
BrNO Nitrosyl bromide 1 A' 1832 1416 -416 1.294
TiO2 Titanium dioxide 1 A1 959 334 -625 2.874
NH2- amino anion 1 A1 3122 2458 -664 1.270
NH2- amino anion 3 B2 3190 2486 -705 1.284
H3O+ hydronium cation 2 A1 954 299 -655 3.191
ZnH2 Zinc hydride 2 Σu 1889 1450 -440 1.303
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.858
Cl3- trichloride anion 2 Σu 327 232 -95 1.412
CaS Calcium sulfide 1 Σ 462 341 -121 1.354
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.646
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.627
H2OH2O water dimer 6 A' 311 481 170 0.646
H2OH2O water dimer 7 A' 143 251 108 0.570
H2OH2O water dimer 8 A' 103 201 98 0.513
H2OH2O water dimer 10 A" 523 774 251 0.676
H2OH2O water dimer 11 A" 108 206 98 0.523
H2OH2O water dimer 12 A" 88 132 44 0.668
Na2 Sodium diatomic 1 Σg 159 117 -42 1.356
H2POH Phosphinous acid 9 A" 375 220 -155 1.706
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.968
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
H2COO dioxymethyl 6 A' 908 608 -300 1.494
INO Nitrosyl iodide 2 A' 216 502 286 0.430
INO Nitrosyl iodide 3 A' 470 245 -225 1.918
ClONO chlorine nitrite 4 A' 406 603 197 0.674
ONONO Nitrosyl nitrite 9 B2 380 618 238 0.615