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 PBEPBE/6-31G*
Calculated values were scaled by 0.9857.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 107 -30 1.280
CH3CONH2 Acetamide 20 A 259 155 -104 1.675
CH3COOH Acetic acid 18 torsion A" 93 61 -32 1.528
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
C2H6O2S Dimethyl sulfone 13 A2 326 260 -66 1.252
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.264
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 306 92 0.699
C2H4+ Ethylene cation 4 torsion Au 84 -581 -666 -0.145
C2H2 Acetylene 4 Πg 612 446 -166 1.373
CHONH2 formamide 12 torsion A" 289 72 -216 3.989
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.585
CH3COCl Acetyl Chloride 15 torsion A" 166 127 -39 1.306
C2F6 hexafluoroethane 4 torsion A1u 68 43 -25 1.587
C3F8 perfluoropropane 13 A2 276 205 -71 1.347
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 3013 2742 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.646
CH2ClCHO chloroacetaldehyde 15 A" 59 174 115 0.338
CHSNH2 thioformamide 12 A" 393 294 -99 1.338
C2F4 Tetrafluoroethylene 7 B2g 508 414 -94 1.228
C3F6 hexafluoropropene 13 A' 289 235 -54 1.227
C3F6 hexafluoropropene 21 A" 60 15 -45 4.072
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.818
C4H4N2 Pyridazine 13 A2 421 341 -80 1.234
C2H2N4 sym-tetrazine 5 Au 335 271 -64 1.237
C2H2N4 sym-tetrazine 18 B3u 254 113 -141 2.253
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.351
C6F6 hexafluorobenzene 7 B2g 719 466 -253 1.543
NH2CN cyanamide 5 torsion A' 408 589 181 0.692
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 911 -200 1.220
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.438
C4H2 Diacetylene 8 Πu 630 504 -126 1.250
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.652
C2H3NO3 Oxamic acid 3 A' 2600 3455 855 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C3H6O Oxetane 18 B1 90 -6 -95 -15.851
C3O2 Carbon suboxide 7 Πu 61 124 63 0.493
HCNO fulminic acid 5 torsion Π 224 -231 -455 -0.970
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.693
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
HCCCl Chloroacetylene 5 Π 326 255 -71 1.279
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.295
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
CH3ONO Methyl nitrite 15 torsion A" 186 142 -44 1.312
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 -151 -601 -2.981
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 251 -86 1.341
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.220
LiOH lithium hydroxide 3 Π 257 211 -46 1.219
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.288
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
CFCl2 dichlorofluoromethyl radical 2 A' 747 575 -172 1.298
FCO+ Carbonyl fluoride cation 3 Π 650 522 -128 1.244
CH3OO methylperoxy radical 12 torsion A" 170 137 -33 1.243
CH3 Methyl radical 2 torsion A2" 606 455 -152 1.334
CH2OH Hydroxymethyl radical 9 torsion A 234 446 212 0.525
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 158 -106 1.669
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.421
HCCN cyanomethylene 5 Π 129 -307 -436 -0.420
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.320
CH2Cl chloromethyl radical 4 B1 402 107 -295 3.743
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.652
HClO4 perchloric acid 12 A" 191 149 -42 1.279
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.267
BF3+ boron trifluoride cation 5 B2 1791 1132 -659 1.582
SOCl2 thionyl chloride 4 A' 194 158 -36 1.229
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.242
F2SO Thionyl Fluoride 4 A' 378 306 -72 1.234
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.336
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.599
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.235
HSO3F Fluorosulfonic acid 11 A 390 317 -73 1.232
BrF5 bromine pentafluoride 8 E 415 340 -75 1.220
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.243
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.245
NCl3 nitrogen trichloride 3 E 642 513 -129 1.252
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.300
BCl3+ Boron Trichloride cation 3 E' 1104 852 -251 1.295
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.411
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.449
SF5 Sulfur pentafluoride 3 A1 554 440 -114 1.258
SF5 Sulfur pentafluoride 8 E 525 430 -95 1.220
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.309
C3O Tricarbon monoxide 5 Π 109 178 69 0.614
C3 carbon trimer 3 Πu 63 110 46 0.579
C4 Carbon tetramer 4 Πg 323 211 -112 1.532
ClOOCl Dichlorine dioxide 1 A 750 1160 410 0.647
ClOOCl Dichlorine dioxide 5 B 653 521 -132 1.253
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH2D2 silane-d2 6 B1 2183 1572 -611 1.388
SiH2D2 silane-d2 8 B2 1601 2175 574 0.736
SiH2D2 silane-d2 9 B2 862 690 -172 1.249
HSSSH trisulfane 5 A' 240 193 -47 1.247
ZnH2 Zinc hydride 3 Πu 633 482 -150 1.312
ClONO2 Chlorine nitrate 7 A' 273 222 -52 1.233
NH4 Ammonium radical 2 E 1581 1293 -288 1.222
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.359
B4H10 Tetraborane(10) 12 A1 559 194 -365 2.875
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.668
B4H10 Tetraborane(10) 36 B2 236 338 102 0.698
B2H6 Diborane 14 B2u 369 295 -74 1.250
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 476 -124 1.260
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.763
H2OH2O water dimer 6 A' 311 495 184 0.628
H2OH2O water dimer 7 A' 143 251 108 0.570
H2OH2O water dimer 11 A" 108 189 81 0.571
H2OH2O water dimer 12 A" 88 -133 -221 -0.660
H2POH Phosphinous acid 9 A" 375 226 -149 1.659
Mg2 Magnesium diatomic 1 Σg 48 103 55 0.466
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.307
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.396
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
NH2NN+ hydrazoic acid, protonated 6 A' 489 299 -190 1.637
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.513
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 383 144 0.625
ONNO NO dimer 3 A1 135 292 157 0.461
ONNO NO dimer 4 torsion A2 117 239 122 0.490
ONNO NO dimer 6 B2 429 660 231 0.650
ClONO chlorine nitrite 4 A' 406 299 -107 1.360
ClONO chlorine nitrite 5 A' 270 158 -112 1.712
ZnCN Zinc monocyanide 3 Π 212 -87 -299 -2.431