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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 B2PLYP=FULLultrafine/6-31G*
Calculated values were scaled by 0.9487.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 210 65 0.690
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.299
C4H10O Ethoxy ethane 20 A2 137 95 -42 1.436
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.608
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.276
C2H4+ Ethylene cation 4 torsion Au 84 -324 -409 -0.259
C2H2 Acetylene 4 Πg 612 468 -144 1.307
CHONH2 formamide 12 torsion A" 289 -68 -357 -4.239
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.421
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.266
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CH3COCH2CH3 2-Butanone 33 torsion A" 87 32 -55 2.684
CH3COOCH3 methyl acetate 27 torsion A" 110 58 -52 1.901
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.719
CH2ClCHO chloroacetaldehyde 15 torsion A 27 40 13 0.675
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.378
C4H8O Furan, tetrahydro- 33 B 137 40 -97 3.406
CHSNH2 thioformamide 12 A" 393 291 -102 1.350
C3F6 hexafluoropropene 21 A" 60 31 -29 1.932
C5H8 Cyclopentene 18 torsion A' 254 150 -104 1.695
C2H2N2S 1,3,4-Thiadiazole 4 A1 1224 954 -270 1.283
C2H2N2S 1,3,4-Thiadiazole 6 A1 894 598 -296 1.496
C6F6 hexafluorobenzene 7 B2g 719 422 -297 1.703
NH2CN cyanamide 5 torsion A' 408 608 200 0.671
C4H6O2 2,3-Butanedione 21 torsion Bg 240 110 -130 2.179
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C2H3NO3 Oxamic acid 3 A' 2600 3436 836 0.757
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.269
C2H3NO3 Oxamic acid 16 A" 984 776 -208 1.267
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.660
C3H6O Oxetane 18 B1 90 22 -68 4.175
C3O2 Carbon suboxide 7 Πu 61 118 57 0.516
HCNO fulminic acid 5 torsion Π 224 -170 -394 -1.317
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.605
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 torsion B 331 97 -234 3.423
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.320
HCCCHO 2-propynal 9 A' 261 201 -60 1.298
C6H6 Benzvalene 10 A1 996 741 -255 1.344
C2F2 difluoroacetylene 4 Πg 270 198 -72 1.361
H2CS- thioformaldehyde anion 4 B1 450 -184 -634 -2.447
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 252 -85 1.335
C4H6O Cyclobutanone 13 A2 909 617 -292 1.473
C4H6O Cyclobutanone 20 B1 63 -38 -101 -1.647
GeO2 Germanium dioxide 3 Πu 196 154 -42 1.271
NaOH sodium hydroxide 3 torsion Π 300 -101 -401 -2.972
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.266
C2H+ Ethynyl cation 3 Π 550 819 269 0.671
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.273
CH3 Methyl radical 2 torsion A2" 606 416 -190 1.457
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.538
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.825
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.642
HCCN cyanomethylene 5 Π 129 -372 -501 -0.346
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.305
CH2Cl chloromethyl radical 4 B1 402 -152 -554 -2.647
C2Cl2 dichloroacetylene 4 Πg 333 228 -105 1.462
C2Cl2+ dichloroacetylene cation 5 Πu 233 172 -61 1.357
HClO4 perchloric acid 12 A" 191 150 -41 1.271
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.611
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.279
S8 Octasulfur 5 E1 471 183 -288 2.567
S8 Octasulfur 7 E2 475 236 -239 2.015
N2O4 Dinitrogen tetroxide 9 B2u 265 208 -57 1.275
N2O3 Dinitrogen trioxide 9 torsion A" 63 147 84 0.428
C3O Tricarbon monoxide 5 Π 109 181 72 0.602
AsSe Arsenic monoselenide 1 Σ 280 510 230 0.549
SiC2 Silicon dicarbide 3 B2 196 140 -56 1.400
C3 carbon trimer 3 Πu 63 174 110 0.365
B12H12-- Dodecahydrododecaborate(2-) 13 Hg 2475 553 -1922 4.479
Fe(CO)5 Iron pentacarbonyl 13 E' 474 372 -102 1.274
Fe(CO)5 Iron pentacarbonyl 15 E' 74 43 -32 1.739
SiH2D2 silane-d2 6 B1 2183 1577 -606 1.384
SiH2D2 silane-d2 8 B2 1601 2182 581 0.734
ClOO chloroperoxy radical 2 A' 414 162 -252 2.556
ClOO chloroperoxy radical 3 A' 201 77 -124 2.609
B4H10 Tetraborane(10) 11 A1 785 548 -237 1.434
B4H10 Tetraborane(10) 12 A1 559 219 -340 2.549
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.623
B4H10 Tetraborane(10) 36 B2 236 355 119 0.665
NH2BHNH2 diaminoborane 12 B1 422 321 -101 1.317
NH2BHNH2 diaminoborane 17 B2 1351 1055 -296 1.281
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 464 -136 1.292
B5H9 pentaborane9 22 E 1409 1069 -340 1.318
OBrO Bromine dioxide radical 3 B2 849 4748 3899 0.179
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.659
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.737
H2OH2O water dimer 7 A' 143 217 74 0.658
H2OH2O water dimer 11 A" 108 160 52 0.673
H2OH2O water dimer 12 A" 88 41 -47 2.138
H2POH Phosphinous acid 9 A" 375 251 -125 1.497
C4O4-- squarate dianion 5 B1g 1123 1571 448 0.715
C4O4-- squarate dianion 6 B1g 294 588 294 0.500
Mg2 Magnesium diatomic 1 Σg 48 26 -21 1.809
BrO3- Bromate anion 4 E 413 308 -105 1.340
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.400
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.528
H2CNCN cyanamide, methylene 3 A' 2208 2977 769 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2144 523 0.756
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.481
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.545
ONNO NO dimer 2 A1 239 346 107 0.691
ONNO NO dimer 3 A1 135 304 170 0.442
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 648 219 0.663
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.291