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 B3LYP/cc-pVDZ
Calculated values were scaled by 0.97.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.292
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.398
C4H10O Ethoxy ethane 28 B1 126 102 -24 1.238
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.347
C2H4+ Ethylene cation 4 torsion Au 84 -472 -556 -0.178
CHONH2 formamide 12 torsion A" 289 69 -220 4.196
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.505
C2F6 hexafluoroethane 4 torsion A1u 68 45 -23 1.510
C3F8 perfluoropropane 13 A2 276 211 -65 1.306
CH3COOCH3 methyl acetate 27 torsion A" 110 45 -65 2.457
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.500
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH2ClCHO chloroacetaldehyde 15 torsion A 27 66 39 0.412
CH2ClCHO chloroacetaldehyde 15 A" 59 173 114 0.342
CHSNH2 thioformamide 12 A" 393 302 -91 1.303
C3F6 hexafluoropropene 21 A" 60 25 -35 2.373
C5H8 Cyclopentene 18 torsion A' 254 144 -110 1.759
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.344
NH2CN cyanamide 5 torsion A' 408 625 217 0.653
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.307
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.378
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.245
C3H6O Oxetane 18 B1 90 64 -26 1.411
C3O2 Carbon suboxide 7 Πu 61 89 28 0.688
HCNO fulminic acid 5 torsion Π 224 97 -127 2.300
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.675
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.310
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 95 -22 1.237
C6H6 Benzvalene 10 A1 996 736 -260 1.354
H2CS- thioformaldehyde anion 4 B1 450 -166 -616 -2.718
NaOH sodium hydroxide 3 torsion Π 300 99 -201 3.043
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.379
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
CFCl2 dichlorofluoromethyl radical 2 A' 747 579 -168 1.290
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.280
CH3 Methyl radical 2 torsion A2" 606 449 -158 1.352
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
CH2OH Hydroxymethyl radical 9 torsion A 234 434 200 0.539
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 155 -109 1.706
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.496
HCCN cyanomethylene 5 Π 129 -207 -336 -0.622
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
CH2Cl chloromethyl radical 4 B1 402 -125 -527 -3.207
HClO4 perchloric acid 12 A" 191 137 -54 1.390
ClFO3 Perchloryl fluoride 6 E 405 327 -78 1.237
BF3+ boron trifluoride cation 5 B2 1791 699 -1092 2.563
CaBr2 Calcium dibromide 3 Πu 72 24 -48 3.017
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.282
OClO- Chlorine dioxide anion 2 A1 418 311 -107 1.343
BCl3+ Boron Trichloride cation 3 E' 1104 806 -298 1.370
N2O3 Dinitrogen trioxide 9 torsion A" 63 148 85 0.425
SF5 Sulfur pentafluoride 9 E 387 304 -83 1.273
C3O Tricarbon monoxide 5 Π 109 174 65 0.627
SiC2 Silicon dicarbide 3 B2 196 -106 -303 -1.845
C3 carbon trimer 3 Πu 63 162 99 0.390
S3 Sulfur trimer 2 A1 281 563 282 0.499
SiH2D2 silane-d2 6 B1 2183 1550 -633 1.408
SiH2D2 silane-d2 8 B2 1601 2145 544 0.746
HSSSH trisulfane 5 A' 240 191 -49 1.256
GeF Germanium monofluoride 1 Σ 809 652 -157 1.241
ClOO chloroperoxy radical 2 A' 414 307 -106 1.346
ClOO chloroperoxy radical 3 A' 201 133 -68 1.511
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.289
B4H10 Tetraborane(10) 11 A1 785 533 -252 1.474
B4H10 Tetraborane(10) 12 A1 559 206 -353 2.710
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.677
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 772 -264 1.342
B5H9 pentaborane9 18 B2 600 451 -149 1.329
B5H9 pentaborane9 22 E 1409 1028 -381 1.371
OPCl Phosphorus oxychloride 2 A' 308 463 155 0.665
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 7 A' 143 206 63 0.693
H2OH2O water dimer 11 A" 108 179 71 0.603
H2OH2O water dimer 12 A" 88 -38 -126 -2.343
H2POH Phosphinous acid 9 A" 375 223 -152 1.682
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.390
ClS2 Sulfur chloride 1 A' 662 445 -217 1.486
NH2NN+ hydrazoic acid, protonated 6 A' 489 362 -127 1.352
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.472
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.612
ONNO NO dimer 2 A1 239 401 162 0.597
ONNO NO dimer 3 A1 135 310 175 0.434
ONNO NO dimer 4 torsion A2 117 243 126 0.481
ONNO NO dimer 6 B2 429 700 271 0.613
ClONO chlorine nitrite 5 A' 270 208 -62 1.301