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/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.287
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.414
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.252
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
CH3OH Methyl alcohol 12 torsion A" 200 318 118 0.629
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 torsion Au 84 -472 -556 -0.178
CH2I2 Diiodomethane 3 A1 704 458 -246 1.537
CH2I2 Diiodomethane 4 A1 285 112 -173 2.541
CH2I2 Diiodomethane 7 B1 896 698 -198 1.283
CH2I2 Diiodomethane 9 B2 738 532 -206 1.388
CHONH2 formamide 12 torsion A" 289 213 -76 1.354
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.527
C2F6 hexafluoroethane 4 torsion A1u 68 52 -16 1.297
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
CH3COOCH3 methyl acetate 27 torsion A" 110 38 -72 2.867
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.250
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.519
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.419
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.462
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.356
CH3OCHO methyl formate 18 torsion A" 130 104 -26 1.251
C3F6 hexafluoropropene 21 A" 60 26 -34 2.305
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.875
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.257
C4H6O2 2,3-Butanedione 21 torsion Bg 240 97 -143 2.480
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 993 -398 1.400
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.650
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.290
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 116 -334 3.896
ZnO zinc monoxide 1 Σ 720 544 -176 1.323
ZnS Zinc sulfide 1 Σ 455 337 -117 1.348
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.310
C2H Ethynyl radical 3 torsion Π 372 293 -79 1.270
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.270
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.552
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.597
HCCN cyanomethylene 5 Π 129 -168 -297 -0.767
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
CH2Cl chloromethyl radical 4 B1 402 139 -263 2.885
BF3+ boron trifluoride cation 5 B2 1791 694 -1097 2.582
CaBr2 Calcium dibromide 3 Πu 72 22 -50 3.310
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ZnF Zinc monofluoride 1 Σ 616 436 -180 1.412
ZnCl Zinc monochloride 1 Σ 388 249 -139 1.559
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.351
BCl3+ Boron Trichloride cation 3 E' 1104 791 -313 1.396
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 torsion A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.290
SiC2 Silicon dicarbide 3 B2 196 85 -112 2.316
C3 carbon trimer 3 Πu 63 104 41 0.607
S3 Sulfur trimer 2 A1 281 544 263 0.516
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2168 567 0.739
HSSSH trisulfane 5 A' 240 189 -51 1.268
H3O+ hydronium cation 2 A1 954 754 -200 1.265
GeF Germanium monofluoride 1 Σ 809 622 -187 1.301
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
B4H10 Tetraborane(10) 10 A1 827 653 -174 1.267
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.460
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.687
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.644
B4H10 Tetraborane(10) 36 B2 236 344 108 0.687
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 18 B2 600 456 -144 1.317
B5H9 pentaborane9 22 E 1409 1048 -361 1.345
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.747
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 -19 -107 -4.578
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
NH2NN+ hydrazoic acid, protonated 6 A' 489 231 -258 2.121
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2232 611 0.726
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.449
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
ONNO NO dimer 2 A1 239 391 152 0.612
ONNO NO dimer 3 A1 135 294 159 0.458
ONNO NO dimer 4 torsion A2 117 241 124 0.486
ONNO NO dimer 6 B2 429 689 260 0.623
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257