return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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/aug-cc-pVDZ
Calculated values were scaled by 0.9939.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.620
CH3CONH2 Acetamide 20 A 259 210 -49 1.234
CH3COOH Acetic acid 18 A" 93 47 -46 1.960
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.258
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.259
C2H6O2S Dimethyl sulfone 20 B1 262 183 -79 1.432
C2H2 Acetylene 4 Πg 612 495 -117 1.237
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.219
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.324
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C5H12 Pentane 23 A2 131 108 -23 1.216
C3H2N2 Malononitrile 6 A1 167 136 -31 1.229
C4H8S Thiophene, tetrahydro- 5 A 1464 2972 1508 0.493
C4H8S Thiophene, tetrahydro- 6 A 1441 2972 1531 0.485
C4H8S Thiophene, tetrahydro- 7 A 1321 2959 1638 0.446
C4H8S Thiophene, tetrahydro- 8 A 1276 2958 1682 0.431
C4H8S Thiophene, tetrahydro- 12 A 888 1398 510 0.635
C4H8S Thiophene, tetrahydro- 13 A 829 1293 464 0.641
C4H8S Thiophene, tetrahydro- 14 A 822 1266 444 0.649
C4H8S Thiophene, tetrahydro- 15 A 678 1232 554 0.550
C4H8S Thiophene, tetrahydro- 16 A 472 1218 746 0.388
C4H8S Thiophene, tetrahydro- 17 A 290 1180 890 0.246
C4H9N Pyrrolidine 36 A" 65 95 30 0.682
C5H8 Cyclopentene 18 A' 254 132 -122 1.923
C4H4N2 Pyridazine 13 A2 421 344 -77 1.225
C4H2 Diacetylene 7 Πg 482 -71 -553 -6.796
F2CCCF2 tetrafluoroallene 11 E 90 67 -23 1.352
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 662 -153 1.231
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
CH3CCCH3 2-Butyne 16 E" 371 258 -113 1.437
C3H6O Oxetane 12 A2 986 802 -184 1.229
C3H6O Oxetane 18 B1 90 -40 -130 -2.237
C3H6O Oxetane 23 B2 1228 994 -234 1.236
C3O2 Carbon suboxide 7 Πu 61 12 -49 5.040
HCNO fulminic acid 5 Π 224 -274 -498 -0.817
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.254
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.233
CH3ONO Methyl nitrite 15 A" 186 151 -35 1.231
C6H6 Benzvalene 10 A1 996 734 -262 1.356
H2CS- thioformaldehyde anion 4 B1 450 303 -147 1.487
C4N2 2-Butynedinitrile 7 Πg 263 181 -82 1.451
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.392
SiF2 Silicon difluoride 2 A1 278 228 -51 1.222
C2H Ethynyl radical 3 Π 372 -564 -936 -0.658
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.216
CH2OH Hydroxymethyl radical 9 A 234 393 159 0.595
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 179 -85 1.473
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 107 -251 3.340
HCCN cyanomethylene 5 Π 129 -330 -459 -0.391
SO2F2 Sulfuryl fluoride 3 A1 544 448 -96 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 302 -83 1.274
SO2F2 Sulfuryl fluoride 5 A2 388 303 -85 1.282
SO2F2 Sulfuryl fluoride 7 B1 539 440 -99 1.225
SO2F2 Sulfuryl fluoride 9 B2 553 438 -115 1.261
H2CCCCH2 Butatriene 10 B2g 544 404 -140 1.347
H2CCCCH2 Butatriene 16 B3g 330 14 -316 23.495
CH3SO2NH2 methanesulfonamide 12 A' 533 440 -93 1.213
CH3SO2NH2 methanesulfonamide 21 A" 429 345 -84 1.244
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 261 -99 1.378
C2Cl2 dichloroacetylene 4 Πg 333 214 -119 1.556
HClO4 perchloric acid 6 A' 569 457 -112 1.246
HClO4 perchloric acid 7 A' 548 437 -111 1.255
HClO4 perchloric acid 8 A' 405 317 -88 1.277
HClO4 perchloric acid 10 A" 576 461 -115 1.251
HClO4 perchloric acid 11 A" 408 322 -86 1.267
HClO4 perchloric acid 12 A" 191 129 -62 1.483
ClFO3 Perchloryl fluoride 3 A1 549 434 -115 1.264
ClFO3 Perchloryl fluoride 5 E 589 464 -125 1.268
ClFO3 Perchloryl fluoride 6 E 405 304 -101 1.333
PF5 Phosphorus pentafluoride 8 E" 520 428 -92 1.215
H2SO4 Sulfuric acid 5 A 548 452 -96 1.212
H2SO4 Sulfuric acid 7 A 379 306 -73 1.239
H2SO4 Sulfuric acid 14 B 506 415 -91 1.218
F2SO Thionyl Fluoride 3 A' 530 431 -99 1.231
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.326
F2SO Thionyl Fluoride 6 A" 393 325 -68 1.208
PF3 Phosphorus trifluoride 2 A1 487 397 -90 1.227
PF3 Phosphorus trifluoride 4 E 344 282 -62 1.220
SiF4 Silicon tetrafluoride 2 E 268 217 -51 1.233
BrF3 Bromine trifluoride 3 A1 242 191 -51 1.266
HSO3F Fluorosulfonic acid 7 A 562 457 -105 1.229
HSO3F Fluorosulfonic acid 8 A 551 444 -107 1.240
HSO3F Fluorosulfonic acid 9 A 518 425 -93 1.218
HSO3F Fluorosulfonic acid 11 A 390 302 -88 1.292
BrF5 bromine pentafluoride 3 A1 369 294 -75 1.257
BrF5 bromine pentafluoride 8 E 415 336 -79 1.233
ClF3 Chlorine trifluoride 3 A1 328 238 -90 1.376
ClF3 Chlorine trifluoride 6 B2 442 341 -101 1.298
SO2Cl2 Sulfuryl chloride 4 A1 218 177 -41 1.235
SO2Cl2 Sulfuryl chloride 5 A2 282 231 -51 1.220
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.210
PCl5 Phosphorus pentachloride 7 E' 100 76 -24 1.317
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.337
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.434
SF5 Sulfur pentafluoride 3 A1 554 416 -138 1.331
SF5 Sulfur pentafluoride 8 E 525 412 -113 1.274
SF5 Sulfur pentafluoride 9 E 387 285 -102 1.357
C3 carbon trimer 3 Πu 63 -152 -215 -0.417
ClOOCl Dichlorine dioxide 1 A 750 1134 384 0.661
ClOOCl Dichlorine dioxide 5 B 653 535 -118 1.220
F3PO Phosphoryl fluoride 5 E 482 391 -91 1.234
F3PO Phosphoryl fluoride 6 E 336 271 -65 1.242
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SF5Cl sulfur chloropentafluoride 5 B1 504 414 -90 1.217
SF5Cl sulfur chloropentafluoride 9 E 592 484 -108 1.224
GeF2 Germanium difluoride 2 A1 263 214 -49 1.231
SiF3 Silicon trifluoride radical 4 E 290 239 -51 1.215
B2H6 Diborane 14 B2u 369 298 -70 1.236
OPCl Phosphorus oxychloride 2 A' 308 466 158 0.660
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.792
H2OH2O water dimer 8 A' 103 164 61 0.627
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 130 42 0.679
H2POH Phosphinous acid 9 A" 375 220 -155 1.703
Mg2 Magnesium diatomic 1 Σg 51 104 53 0.493
ClOF3 Chlorine trifluoride oxide 4 A' 482 380 -102 1.268
ClOF3 Chlorine trifluoride oxide 5 A' 319 243 -76 1.310
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.308
ClOF3 Chlorine trifluoride oxide 8 A" 499 410 -89 1.216
ClOF3 Chlorine trifluoride oxide 9 A" 412 306 -106 1.349
ClONO chlorine nitrite 4 A' 406 310 -96 1.310
ClONO chlorine nitrite 5 A' 270 158 -112 1.712
ZnCN Zinc monocyanide 3 Π 212 155 -57 1.367
HSO3 HOSO2 3 A 1296 1041 -255 1.245