return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 HF/6-31G(2df,p)
Calculated values were scaled by 0.9055.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.439
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
CH2ClCHO chloroacetaldehyde 15 A" 59 157 98 0.377
CHONH2 formamide 12 torsion A" 289 102 -187 2.825
C2H4+ Ethylene cation 4 torsion Au 84 360 276 0.233
C5H8 Cyclopentene 18 torsion A' 254 137 -117 1.856
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.526
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.690
NH2CN cyanamide 5 torsion A' 408 629 221 0.648
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.397
C6H4 Benzyne 24 B2 472 235 -237 2.011
HCNO fulminic acid 5 torsion Π 224 536 312 0.418
C3F6 hexafluoropropene 21 A" 60 41 -19 1.453
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2367 4.326
C2F2 difluoroacetylene 4 Πg 270 484 214 0.558
H2CS- thioformaldehyde anion 4 B1 450 -212 -662 -2.123
C4H6O2 2,3-Butanedione 21 torsion Bg 240 129 -111 1.857
C2H3NO3 Oxamic acid 3 A' 2600 3482 882 0.747
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.054
C3O2 Carbon suboxide 7 Πu 61 -28 -89 -2.205
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.353
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CH2Cl chloromethyl radical 4 B1 402 -336 -738 -1.196
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
C2H+ Ethynyl cation 3 Π 550 865 316 0.635
CH3 Methyl radical 2 torsion A2" 606 293 -313 2.068
CH2OH Hydroxymethyl radical 8 torsion A 482 750 268 0.643
CH2OH Hydroxymethyl radical 9 torsion A 234 368 134 0.636
ClCO carbonyl monochloride 3 A' 335 211 -124 1.589
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 850 -286 1.336
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 132 -132 2.006
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.962
HCCN cyanomethylene 5 Π 129 -383 -512 -0.337
HNCS Isothiocyanic acid 5 A' 469 295 -174 1.590
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
NS Mononitrogen monosulfide 1 Σ 1204 841 -363 1.432
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.593
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.611
N2O3 Dinitrogen trioxide 8 A" 414 641 227 0.646
N2O3 Dinitrogen trioxide 9 torsion A" 63 115 52 0.547
N2O4 Dinitrogen tetroxide 3 Ag 265 422 157 0.628
SiP Silicon monophosphide 1 Σ 611 425 -186 1.438
CP Carbon monophosphide 1 Σ 1226 923 -303 1.328
CaF2 Calcium difluoride 2 A1 120 65 -55 1.841
GaF3 Gallium trifluoride 4 E' 192 130 -62 1.475
FOOF Perfluoroperoxide 2 A 630 1053 423 0.598
FOOF Perfluoroperoxide 3 A 360 520 160 0.692
FOOF Perfluoroperoxide 5 B 614 1046 432 0.587
VO Vanadium monoxide 1 Σ 1002 538 -463 1.860
Li2O dilithium oxide 3 Πu 112 166 54 0.672
SiC2 Silicon dicarbide 3 B2 196 -275 -472 -0.713
C3 carbon trimer 3 Πu 63 114 51 0.555
ZnH2 Zinc hydride 3 Πu 633 453 -179 1.396
BH3CO Borane carbonyl 4 A1 691 512 -179 1.349
ClOO chloroperoxy radical 2 A' 414 672 259 0.615
ClOO chloroperoxy radical 3 A' 201 426 225 0.473
SiH2D2 silane-d2 6 B1 2183 1525 -658 1.432
SiH2D2 silane-d2 8 B2 1601 2110 509 0.759
F3- trifluoride anion 2 Σu 550 -365 -915 -1.509
Mg2 Magnesium diatomic 1 Σg 48 339 291 0.141
Al2 Aluminum diatomic 1 Σg 284 456 172 0.622
Br3- tribromide anion 2 Σu 214 87 -127 2.453
ClONO chlorine nitrite 4 A' 406 690 284 0.588
B4H10 Tetraborane(10) 11 A1 785 479 -306 1.640
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.740
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.730
Cl3- trichloride anion 2 Σu 327 -97 -424 -3.370
B5H9 pentaborane9 13 B1 240 579 339 0.414
B5H9 pentaborane9 18 B2 600 436 -164 1.375
B5H9 pentaborane9 22 E 1409 1060 -349 1.329
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.575
H2POH Phosphinous acid 9 A" 375 268 -107 1.401
H2NN Isodiazene 5 B2 2805 3269 465 0.858
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
ZnCH3 Zinc monomethyl 6 E 315 567 252 0.555
H2CNCN cyanamide, methylene 3 A' 2208 2941 733 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2339 718 0.693
H2COO Dioxymethyl radical 6 A' 908 503 -405 1.805
NNS Nitrogen sulfide 2 Σ 752 563 -189 1.335
SNO Nitrogen oxide sulfide 3 A' 792 431 -362 1.840
ONNO NO dimer 2 A1 239 510 270 0.470
ONNO NO dimer 3 A1 135 402 268 0.334
ONNO NO dimer 4 torsion A2 117 -23 -140 -5.167
ONNO NO dimer 6 B2 429 887 458 0.484
BrOO Bromine dioxide 1 A' 1487 1087 -400 1.368
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532
NSO sulfinyl amidogen 2 A' 1010 699 -311 1.445
BH3PH3 borane phosphine 5 A1 572 397 -175 1.441
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430