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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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
C4H10O Ethoxy ethane 12 A1 240 189 -51 1.271
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.381
CH3COOH Acetic acid 18 torsion A" 93 66 -27 1.400
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.678
C2H6O2S Dimethyl sulfone 20 B1 262 184 -78 1.426
C2H4+ Ethylene cation 4 torsion Au 84 -472 -556 -0.178
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.456
CH3COCl Acetyl Chloride 15 torsion A" 166 132 -34 1.262
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
CH3COOCH3 methyl acetate 27 torsion A" 110 28 -82 3.982
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.240
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.263
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.501
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 3005 2734 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 torsion A" 332 189 -143 1.758
CH3OCHO methyl formate 18 torsion A" 130 58 -72 2.232
C5H12 Pentane 23 A2 131 103 -28 1.275
C3F6 hexafluoropropene 21 A" 60 31 -29 1.932
C5H8 Cyclopentene 18 torsion A' 254 123 -131 2.064
C4H6O2 2,3-Butanedione 21 torsion Bg 240 115 -125 2.096
C4H2 Diacetylene 7 Πg 482 -61 -543 -7.934
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.416
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 18 B1 90 51 -39 1.770
C3H6O Oxetane 23 B2 1228 991 -237 1.240
C3O2 Carbon suboxide 7 Πu 61 -37 -98 -1.658
HCNO fulminic acid 5 torsion Π 224 114 -110 1.968
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.262
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2414 4.634
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 90 -27 1.305
C6H6 Benzvalene 10 A1 996 737 -259 1.351
H2CS- thioformaldehyde anion 4 B1 450 302 -148 1.488
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.347
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
CFCl2 dichlorofluoromethyl radical 2 A' 747 580 -167 1.289
CH3OO methylperoxy radical 12 torsion A" 170 125 -45 1.359
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
CH2OH Hydroxymethyl radical 9 torsion A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 176 -88 1.503
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.397
HCCN cyanomethylene 5 Π 129 -302 -431 -0.427
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
CH2Cl chloromethyl radical 4 B1 402 202 -200 1.987
HClO4 perchloric acid 12 A" 191 129 -62 1.483
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
BF3+ boron trifluoride cation 5 B2 1791 680 -1111 2.633
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.301
BCl3+ Boron Trichloride cation 3 E' 1104 794 -309 1.390
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.245
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.469
SF5 Sulfur pentafluoride 3 A1 554 446 -108 1.243
SF5 Sulfur pentafluoride 9 E 387 294 -93 1.315
SiC2 Silicon dicarbide 3 B2 196 -154 -351 -1.273
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
C4 Carbon tetramer 4 Πg 323 158 -165 2.039
S3 Sulfur trimer 2 A1 281 563 282 0.499
SiH2D2 silane-d2 6 B1 2183 1553 -630 1.406
SiH2D2 silane-d2 8 B2 1601 2149 548 0.745
HSSSH trisulfane 5 A' 240 190 -50 1.263
Br3- tribromide anion 2 Σu 214 172 -42 1.247
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.279
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.460
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.645
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.671
B4H10 Tetraborane(10) 36 B2 236 338 102 0.699
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
BH3PH3 borane phosphine 12 E 447 358 -89 1.247
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 775 -261 1.337
B5H9 pentaborane9 18 B2 600 454 -146 1.321
B5H9 pentaborane9 22 E 1409 1037 -372 1.358
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.670
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.770
H2OH2O water dimer 8 A' 103 149 46 0.690
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.397
NH2NN+ hydrazoic acid, protonated 6 A' 489 318 -171 1.540
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2226 605 0.728
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.441
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.613
ONNO NO dimer 2 A1 239 393 154 0.609
ONNO NO dimer 3 A1 135 289 154 0.466
ONNO NO dimer 4 torsion A2 117 223 106 0.525
ONNO NO dimer 6 B2 429 699 270 0.614
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.323
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.294