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/Def2TZVPP
Calculated values were scaled by 0.9064.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.542
CH3CONH2 Acetamide 20 A 259 137 -122 1.891
C2H4+ Ethylene cation 4 torsion Au 84 350 266 0.240
CH2I2 Diiodomethane 3 A1 704 477 -227 1.477
CH2I2 Diiodomethane 4 A1 285 116 -169 2.453
CHONH2 formamide 12 torsion A" 289 170 -119 1.700
CH3COCH2CH3 2-Butanone 33 torsion A" 87 17 -70 5.084
CH3COOCH3 methyl acetate 27 torsion A" 110 81 -29 1.351
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.456
CH2ClCHO chloroacetaldehyde 15 A" 59 153 94 0.386
C4H5N Pyrrole 1 A1 3531 876 -2655 4.032
C4H5N Pyrrole 2 A1 3149 994 -2155 3.169
C4H5N Pyrrole 3 A1 3128 1039 -2089 3.011
C4H5N Pyrrole 7 A1 1075 3073 1999 0.350
C4H5N Pyrrole 8 A1 1017 3094 2077 0.329
C4H5N Pyrrole 9 A1 882 3554 2672 0.248
C4H5N Pyrrole 10 A2 864 611 -253 1.415
C4H5N Pyrrole 12 A2 614 904 290 0.679
C4H5N Pyrrole 13 B1 827 456 -371 1.813
C4H5N Pyrrole 16 B1 475 886 411 0.536
C4H5N Pyrrole 17 B2 3143 856 -2287 3.672
C4H5N Pyrrole 18 B2 3119 1045 -2074 2.986
C4H5N Pyrrole 19 B2 1519 1121 -398 1.355
C4H5N Pyrrole 22 B2 1134 1558 424 0.728
C4H5N Pyrrole 23 B2 1049 3062 2013 0.343
C4H5N Pyrrole 24 B2 866 3088 2223 0.280
C3F6 hexafluoropropene 21 A" 60 42 -18 1.421
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.840
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.687
NH2CN cyanamide 5 torsion A' 408 610 202 0.669
C4H6O2 2,3-Butanedione 21 torsion Bg 240 130 -110 1.844
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 994 -397 1.400
C6H4 Benzyne 24 B2 472 296 -176 1.595
C2H3NO3 Oxamic acid 3 A' 2600 3469 869 0.749
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.384
C3O2 Carbon suboxide 7 Πu 61 -71 -132 -0.864
HCNO fulminic acid 5 torsion Π 224 553 329 0.406
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2376 4.381
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.306
C2F2 difluoroacetylene 4 Πg 270 463 193 0.583
H2CS- thioformaldehyde anion 4 B1 450 120 -330 3.735
C2H Ethynyl radical 3 torsion Π 372 554 182 0.671
C2H+ Ethynyl cation 3 Π 550 1010 460 0.544
CH3 Methyl radical 2 torsion A2" 606 373 -233 1.624
CH2OH Hydroxymethyl radical 8 torsion A 482 698 216 0.691
CH2OH Hydroxymethyl radical 9 torsion A 234 362 128 0.646
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 854 -282 1.331
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 133 -131 1.991
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 91 -267 3.941
HCCN cyanomethylene 5 Π 129 -374 -503 -0.345
HNCS Isothiocyanic acid 5 A' 469 349 -120 1.345
CH2Cl chloromethyl radical 4 B1 402 -280 -682 -1.434
C2Cl2+ dichloroacetylene cation 4 Πg 318 463 145 0.686
FOOF Perfluoroperoxide 2 A 630 1041 411 0.605
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1035 421 0.593
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.887
N2O4 Dinitrogen tetroxide 3 Ag 265 412 147 0.643
N2O4 Dinitrogen tetroxide 4 torsion Au 82 58 -24 1.405
N2O3 Dinitrogen trioxide 6 A' 241 387 146 0.622
N2O3 Dinitrogen trioxide 7 A' 205 325 120 0.631
N2O3 Dinitrogen trioxide 8 A" 414 629 215 0.659
N2O3 Dinitrogen trioxide 9 torsion A" 63 109 46 0.580
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.684
NS Mononitrogen monosulfide 1 Σ 1204 848 -356 1.420
VO Vanadium monoxide 1 Σ 1002 532 -469 1.882
SiC2 Silicon dicarbide 3 B2 196 -270 -467 -0.726
CP Carbon monophosphide 1 Σ 1226 926 -300 1.324
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
NI3 Nitrogen triiodide 3 E 354 670 316 0.528
SiH2D2 silane-d2 6 B1 2183 1518 -665 1.438
SiH2D2 silane-d2 8 B2 1601 2101 500 0.762
AlO Aluminum monoxide 1 Σ 965 722 -243 1.337
Br3- tribromide anion 2 Σu 214 81 -133 2.654
C2H4O4 Formic acid dimer 24 Bu 268 197 -71 1.363
ClOO chloroperoxy radical 2 A' 414 708 294 0.585
ClOO chloroperoxy radical 3 A' 201 436 235 0.462
B4H10 Tetraborane(10) 11 A1 785 479 -306 1.637
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.725
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.719
Cl3- trichloride anion 2 Σu 327 -127 -454 -2.566
BH3PH3 borane phosphine 5 A1 572 416 -156 1.374
B5H9 pentaborane9 13 B1 240 579 339 0.414
B5H9 pentaborane9 18 B2 600 438 -162 1.369
B5H9 pentaborane9 22 E 1409 1058 -351 1.332
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.561
F3- trifluoride anion 2 Σu 550 -508 -1058 -1.083
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
H2NN Isodiazene 5 B2 2805 3263 458 0.860
Mg2 Magnesium diatomic 1 Σg 48 2 -46 25.559
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.365
ZnCH3 Zinc monomethyl 6 E 315 571 256 0.551
H2CNCN cyanamide, methylene 3 A' 2208 2936 728 0.752
H2CNCN cyanamide, methylene 4 A' 1621 2328 707 0.696
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.407
H2COO Dioxymethyl radical 6 A' 908 527 -381 1.722
NNS Nitrogen sulfide 2 Σ 752 555 -197 1.354
SNO Nitrogen oxide sulfide 3 A' 792 432 -360 1.834
INO Nitrosyl iodide 2 A' 216 499 283 0.433
INO Nitrosyl iodide 3 A' 470 199 -271 2.362
ClONO chlorine nitrite 4 A' 406 701 295 0.579
ONONO Nitrosyl nitrite 9 B2 380 691 311 0.550
NSO sulfinyl amidogen 2 A' 1010 707 -303 1.429