return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 BLYP/6-311G**
Calculated values were scaled by 0.9961.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
CH3CONH2 Acetamide 20 A 259 152 -107 1.707
CH3COOH Acetic acid 18 A" 93 71 -22 1.310
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 556 -116 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.336
C2H4+ Ethylene cation 4 Au 84 -596 -681 -0.141
CHONH2 formamide 12 A" 289 194 -95 1.490
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.233
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.367
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.220
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 87 -43 1.493
C5H12 Pentane 23 A2 131 109 -22 1.206
C4H8O2 1,4-Dioxane 19 Au 288 233 -55 1.239
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.222
C5H8 Cyclopentene 18 A' 254 127 -127 1.995
C2H3N3 1H-1,2,4-Triazole 18 A" 640 530 -110 1.208
C2H2N4 sym-tetrazine 18 B3u 254 156 -98 1.630
C6F6 hexafluorobenzene 7 B2g 719 593 -126 1.212
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.651
Cl2CS Thiophosgene 5 B2 816 667 -149 1.224
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3469 869 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 663 -152 1.230
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.338
C3H6O Oxetane 23 B2 1228 957 -271 1.284
HCNO fulminic acid 5 Π 224 -189 -414 -1.183
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.211
CBr4 Carbon tetrabromide 3 T2 672 549 -123 1.224
C5H8 1,4-Pentadiene 16 A 137 294 157 0.465
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.213
CH3ONO Methyl nitrite 9 A' 627 480 -148 1.308
CH3ONO Methyl nitrite 15 A" 186 117 -69 1.589
C6H6 Benzvalene 10 A1 996 733 -263 1.359
H2CS- thioformaldehyde anion 4 B1 450 -90 -540 -5.019
ZnO zinc monoxide 1 Σ 720 564 -156 1.277
ZnS Zinc sulfide 1 Σ 459 340 -119 1.351
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CCl2 dichloromethylene 3 B2 758 614 -144 1.234
CH3OO methylperoxy radical 12 A" 170 133 -37 1.279
CH3 Methyl radical 2 A2" 606 501 -106 1.211
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.309
SF6 Sulfur Hexafluoride 1 A1g 774 621 -153 1.246
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.214
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
ClCO carbonyl monochloride 3 A' 335 277 -58 1.209
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.479
HCCN cyanomethylene 5 Π 129 -181 -310 -0.711
SO2F2 Sulfuryl fluoride 2 A1 848 695 -153 1.220
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.226
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.206
OH- hydroxide anion 1 Σ 3738 3298 -440 1.133
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
CBr2 dibromomethylene 3 B2 660 542 -118 1.218
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.330
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.542
HClO4 perchloric acid 4 A' 1038 852 -186 1.219
HClO4 perchloric acid 5 A' 711 580 -131 1.225
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 416 -132 1.317
HClO4 perchloric acid 8 A' 405 319 -86 1.271
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 323 -85 1.263
ClFO3 Perchloryl fluoride 1 A1 1061 861 -200 1.232
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.304
ClFO3 Perchloryl fluoride 4 E 1315 1072 -243 1.227
ClFO3 Perchloryl fluoride 5 E 589 470 -119 1.253
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.337
H2SO4 Sulfuric acid 4 A 831 679 -153 1.225
SOCl2 thionyl chloride 3 A' 344 279 -65 1.234
SOCl2 thionyl chloride 4 A' 194 146 -48 1.329
SOCl2 thionyl chloride 5 A" 455 370 -85 1.230
SOCl2 thionyl chloride 6 A" 284 235 -49 1.210
F2SO Thionyl Fluoride 3 A' 530 434 -97 1.223
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
F2SO Thionyl Fluoride 5 A" 747 618 -129 1.208
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.279
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.298
SF4 Sulfur tetrafluoride 6 B1 865 711 -153 1.216
SF4 Sulfur tetrafluoride 7 B1 353 276 -77 1.277
SeF6 Selenium hexafluoride 1 A1g 707 582 -125 1.215
SeF6 Selenium hexafluoride 5 T2g 405 332 -73 1.220
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.476
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 6 A 823 676 -147 1.217
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.215
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.213
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.205
FNO3 Fluorine nitrate 7 A' 303 246 -57 1.230
BrF5 bromine pentafluoride 3 A1 369 269 -100 1.371
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.233
BrF5 bromine pentafluoride 8 E 415 308 -107 1.348
BrF5 bromine pentafluoride 9 E 237 193 -44 1.230
ClF3 Chlorine trifluoride 1 A1 752 579 -173 1.298
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.640
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.465
Cl2O Dichlorine monoxide 3 B2 686 475 -211 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.322
SO2Cl2 Sulfuryl chloride 4 A1 218 169 -49 1.287
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.211
SO2Cl2 Sulfuryl chloride 7 B1 388 297 -91 1.306
ZnF Zinc monofluoride 1 Σ 620 413 -207 1.501
ZnCl Zinc monochloride 1 Σ 391 236 -155 1.657
BrOCl BrOCl 1 A' 676 533 -143 1.268
BrOCl BrOCl 2 A' 560 463 -97 1.209
S2Cl2 Disulfur dichloride 2 A 466 353 -113 1.319
S2Cl2 Disulfur dichloride 5 B 461 340 -121 1.355
NCl3 nitrogen trichloride 3 E 642 459 -183 1.398
PCl5 Phosphorus pentachloride 1 A1' 394 320 -74 1.229
PCl5 Phosphorus pentachloride 3 A2" 465 366 -99 1.271
PCl5 Phosphorus pentachloride 5 E' 592 468 -124 1.265
PCl5 Phosphorus pentachloride 7 E' 100 75 -25 1.340
PCl5 Phosphorus pentachloride 8 E" 282 233 -49 1.212
OClO- Chlorine dioxide anion 1 A1 790 620 -170 1.274
OClO- Chlorine dioxide anion 2 A1 418 287 -131 1.458
OClO- Chlorine dioxide anion 3 B2 823 669 -154 1.231
OClO Chlorine dioxide 1 A1 946 767 -179 1.233
OClO Chlorine dioxide 2 A1 448 367 -80 1.219
OClO Chlorine dioxide 3 B2 1110 869 -241 1.278
S8 Octasulfur 3 B1 411 225 -186 1.826
S8 Octasulfur 7 E2 475 383 -92 1.241
S8 Octasulfur 10 E3 437 293 -144 1.491
N2O4 Dinitrogen tetroxide 9 B2u 265 178 -87 1.486
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SF5 Sulfur pentafluoride 2 A1 633 518 -115 1.222
SF5 Sulfur pentafluoride 3 A1 554 397 -157 1.396
SF5 Sulfur pentafluoride 7 E 818 668 -150 1.224
SF5 Sulfur pentafluoride 8 E 525 397 -128 1.322
SF5 Sulfur pentafluoride 9 E 387 277 -110 1.399
C4 Carbon tetramer 4 Πg 323 226 -97 1.428
ClOOCl Dichlorine dioxide 1 A 750 1179 429 0.636
ClOOCl Dichlorine dioxide 5 B 653 484 -169 1.348
ClOOCl Dichlorine dioxide 6 B 419 324 -94 1.291
S3- Sulfur trimer anion 3 B2 594 448 -146 1.325
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.218
SiH- silicon monohydride anion 1 Σ 2175 1726 -449 1.260
SF5Cl sulfur chloropentafluoride 2 A1 705 574 -131 1.229
SF5Cl sulfur chloropentafluoride 4 A1 404 312 -92 1.295
SF5Cl sulfur chloropentafluoride 5 B1 504 413 -91 1.221
SF5Cl sulfur chloropentafluoride 9 E 592 477 -115 1.241
SF5Cl sulfur chloropentafluoride 10 E 441 360 -80 1.223
SF5Cl sulfur chloropentafluoride 11 E 273 217 -56 1.256
SF2 sulfur difluoride 2 A1 355 287 -68 1.238
HOClO Chlorous acid 4 A 592 485 -106 1.220
ZnH Zinc monohydride 1 Σ 1608 1115 -493 1.442
ClONO2 Chlorine nitrate 7 A' 273 206 -67 1.325
Cl3- trichloride anion 2 Σu 327 254 -73 1.286
OPCl Phosphorus oxychloride 3 A' 492 266 -226 1.849
BrOBr Bromine oxide 3 B2 629 469 -160 1.341
H2OH2O water dimer 11 A" 108 184 76 0.588
H2OH2O water dimer 12 A" 88 -103 -191 -0.857
H2POH Phosphinous acid 9 A" 375 229 -146 1.637
ClOF3 Chlorine trifluoride oxide 2 A' 694 556 -138 1.249
ClOF3 Chlorine trifluoride oxide 4 A' 482 345 -137 1.397
ClOF3 Chlorine trifluoride oxide 5 A' 319 214 -105 1.488
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.496
ClOF3 Chlorine trifluoride oxide 8 A" 499 388 -111 1.287
ClOF3 Chlorine trifluoride oxide 9 A" 412 277 -135 1.487
Al2 Aluminum diatomic 1 Σg 286 234 -52 1.221
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.265
ZnCH3 Zinc monomethyl 3 A1 445 352 -93 1.265
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
ClONO chlorine nitrite 4 A' 406 312 -94 1.301
ClONO chlorine nitrite 5 A' 270 142 -128 1.903
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.235
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.255
HSO3 HOSO2 3 A 1296 1027 -269 1.262
HSO3 HOSO2 5 A 759 594 -165 1.279
ZnCH2 Zinc methylene 3 A1 514 405 -108 1.267