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 0.9975.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
C2H2 Acetylene 4 Πg 612 465 -147 1.317
CH3OH Methyl alcohol 12 A" 200 351 151 0.569
C2H4+ Ethylene cation 4 Au 84 -567 -651 -0.148
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
CHONH2 formamide 12 A" 289 169 -120 1.709
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.234
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.651
CH3OCHO methyl formate 18 A" 130 101 -29 1.292
C5H12 Pentane 23 A2 131 109 -22 1.206
C4H8S Thiophene, tetrahydro- 5 A 1464 2971 1507 0.493
C4H8S Thiophene, tetrahydro- 6 A 1441 2969 1528 0.485
C4H8S Thiophene, tetrahydro- 7 A 1321 2949 1628 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2949 1673 0.433
C4H8S Thiophene, tetrahydro- 11 A 1023 1457 434 0.702
C4H8S Thiophene, tetrahydro- 12 A 888 1455 567 0.611
C4H8S Thiophene, tetrahydro- 13 A 829 1328 499 0.624
C4H8S Thiophene, tetrahydro- 14 A 822 1306 484 0.629
C4H8S Thiophene, tetrahydro- 15 A 678 1274 596 0.532
C4H8S Thiophene, tetrahydro- 16 A 472 1259 787 0.375
C4H8S Thiophene, tetrahydro- 17 A 290 1210 920 0.240
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C5H8 Cyclopentene 18 A' 254 128 -126 1.988
C2H3N3 1H-1,2,4-Triazole 18 A" 640 518 -122 1.235
CH2NN diazomethane 6 B1 406 317 -89 1.280
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.601
C6F6 hexafluorobenzene 7 B2g 719 594 -125 1.211
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.240
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.375
C4H2 Diacetylene 8 Πu 630 523 -107 1.205
Cl2CS Thiophosgene 5 B2 816 668 -148 1.222
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.308
C3H6O Oxetane 23 B2 1228 960 -268 1.279
HCNO fulminic acid 5 Π 224 -254 -478 -0.882
CBr4 Carbon tetrabromide 3 T2 672 550 -122 1.222
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
HCCBr bromoacetylene 5 Π 295 238 -57 1.237
HCCCl Chloroacetylene 5 Π 326 260 -66 1.252
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.208
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.303
CH3ONO Methyl nitrite 15 A" 186 129 -57 1.447
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.205
C6H6 Benzvalene 10 A1 996 733 -263 1.360
H2CS- thioformaldehyde anion 4 B1 450 -178 -628 -2.522
C4H6O Cyclobutanone 12 A2 1163 925 -238 1.257
C4H6O Cyclobutanone 13 A2 909 615 -294 1.478
C4H6O Cyclobutanone 20 B1 63 23 -40 2.776
ZnO zinc monoxide 1 Σ 720 565 -155 1.275
ZnS Zinc sulfide 1 Σ 459 340 -119 1.349
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
CCl2 dichloromethylene 3 B2 758 615 -143 1.232
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
CH3 Methyl radical 2 A2" 606 477 -130 1.272
C4H9N Cyclobutylamine 21 A' 174 128 -46 1.355
SF6 Sulfur Hexafluoride 1 A1g 774 621 -152 1.245
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.212
CH2OH Hydroxymethyl radical 9 A 234 464 230 0.504
ClCO carbonyl monochloride 3 A' 335 277 -57 1.207
HCCN cyanomethylene 5 Π 129 -248 -376 -0.521
SO2F2 Sulfuryl fluoride 2 A1 848 696 -152 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.224
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.204
C3H3 Propargyl radical 7 B1 490 398 -92 1.231
OH- hydroxide anion 1 Σ 3738 3192 -547 1.171
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CBr2 dibromomethylene 3 B2 660 543 -117 1.216
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.343
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.540
HClO4 perchloric acid 4 A' 1038 853 -185 1.217
HClO4 perchloric acid 5 A' 711 581 -130 1.224
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 417 -131 1.315
HClO4 perchloric acid 8 A' 405 320 -85 1.265
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 11 A" 408 327 -81 1.249
ClFO3 Perchloryl fluoride 1 A1 1061 863 -198 1.230
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.303
ClFO3 Perchloryl fluoride 4 E 1315 1073 -242 1.225
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.251
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.335
H2SO4 Sulfuric acid 4 A 831 680 -151 1.222
SOCl2 thionyl chloride 3 A' 344 279 -65 1.232
SOCl2 thionyl chloride 4 A' 194 146 -48 1.327
SOCl2 thionyl chloride 5 A" 455 370 -85 1.229
SOCl2 thionyl chloride 6 A" 284 235 -49 1.209
H2O2 Hydrogen peroxide 4 A 371 294 -77 1.260
F2SO Thionyl Fluoride 3 A' 530 434 -96 1.222
F2SO Thionyl Fluoride 4 A' 378 286 -92 1.323
F2SO Thionyl Fluoride 5 A" 747 619 -128 1.206
SF4 Sulfur tetrafluoride 3 A1 532 417 -115 1.277
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.296
SF4 Sulfur tetrafluoride 6 B1 865 712 -152 1.214
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.275
SeF6 Selenium hexafluoride 1 A1g 707 583 -124 1.213
SeF6 Selenium hexafluoride 5 T2g 405 332 -73 1.219
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.474
BrF3 Bromine trifluoride 6 B2 350 263 -87 1.332
HSO3F Fluorosulfonic acid 6 A 823 677 -146 1.216
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.214
HSO3F Fluorosulfonic acid 11 A 390 324 -66 1.205
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.203
FNO3 Fluorine nitrate 7 A' 303 247 -56 1.228
BrF5 bromine pentafluoride 3 A1 369 270 -99 1.369
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.231
BrF5 bromine pentafluoride 8 E 415 308 -107 1.346
BrF5 bromine pentafluoride 9 E 237 193 -44 1.229
ClF3 Chlorine trifluoride 1 A1 752 580 -172 1.297
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.463
Cl2O Dichlorine monoxide 3 B2 686 476 -210 1.442
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.320
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.285
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.209
SO2Cl2 Sulfuryl chloride 7 B1 388 298 -90 1.304
ZnF Zinc monofluoride 1 Σ 620 414 -206 1.499
BrOCl BrOCl 1 A' 676 534 -142 1.266
BrOCl BrOCl 2 A' 560 463 -96 1.207
S2Cl2 Disulfur dichloride 2 A 466 355 -111 1.314
S2Cl2 Disulfur dichloride 5 B 461 342 -119 1.349
NCl3 nitrogen trichloride 3 E 642 460 -182 1.396
ZnCl Zinc monochloride 1 Σ 391 236 -155 1.655
OClO- Chlorine dioxide anion 1 A1 790 621 -169 1.272
OClO- Chlorine dioxide anion 2 A1 418 287 -131 1.456
OClO- Chlorine dioxide anion 3 B2 823 670 -153 1.229
OClO Chlorine dioxide 1 A1 946 768 -178 1.232
OClO Chlorine dioxide 2 A1 448 368 -80 1.217
OClO Chlorine dioxide 3 B2 1110 869 -241 1.277
S8 Octasulfur 3 B1 411 225 -186 1.826
S8 Octasulfur 7 E2 475 383 -92 1.240
S8 Octasulfur 10 E3 437 293 -144 1.490
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
SF5 Sulfur pentafluoride 2 A1 633 519 -114 1.221
SF5 Sulfur pentafluoride 3 A1 554 397 -157 1.394
SF5 Sulfur pentafluoride 7 E 818 669 -149 1.222
SF5 Sulfur pentafluoride 8 E 525 397 -127 1.320
SF5 Sulfur pentafluoride 9 E 387 277 -110 1.397
C5H5- cylopentadienyl anion 8 E1" 625 504 -121 1.241
C4 Carbon tetramer 4 Πg 323 226 -97 1.426
ClOOCl Dichlorine dioxide 1 A 750 1181 431 0.635
ClOOCl Dichlorine dioxide 5 B 653 485 -168 1.346
ClOOCl Dichlorine dioxide 6 B 419 325 -94 1.289
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.216
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
SF2 sulfur difluoride 2 A1 355 287 -68 1.237
HOClO Chlorous acid 4 A 592 487 -104 1.214
SF5Cl sulfur chloropentafluoride 11 E 273 218 -55 1.254
SF5Cl sulfur chloropentafluoride 10 E 441 361 -80 1.221
SF5Cl sulfur chloropentafluoride 9 E 592 478 -114 1.239
SF5Cl sulfur chloropentafluoride 5 B1 504 413 -91 1.219
SF5Cl sulfur chloropentafluoride 4 A1 404 312 -92 1.293
SF5Cl sulfur chloropentafluoride 2 A1 705 575 -131 1.227
H3O+ hydronium cation 2 A1 954 723 -231 1.319
ZnH Zinc monohydride 1 Σ 1608 1091 -517 1.474
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.323
HBNH Boranimine 5 Π 461 378 -83 1.220
Cl3- trichloride anion 2 Σu 327 255 -72 1.284
OPCl Phosphorus oxychloride 3 A' 492 266 -226 1.847
BrOBr Bromine oxide 3 B2 629 470 -159 1.339
H2OH2O water dimer 6 A' 311 457 146 0.681
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 11 A" 108 201 93 0.537
H2OH2O water dimer 12 A" 88 -113 -201 -0.782
H2POH Phosphinous acid 9 A" 375 234 -142 1.606
ClOF3 Chlorine trifluoride oxide 2 A' 694 556 -138 1.247
ClOF3 Chlorine trifluoride oxide 4 A' 482 345 -137 1.395
ClOF3 Chlorine trifluoride oxide 5 A' 319 215 -104 1.486
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.494
ClOF3 Chlorine trifluoride oxide 8 A" 499 388 -111 1.285
ClOF3 Chlorine trifluoride oxide 9 A" 412 277 -135 1.485
ClS2 Sulfur chloride 2 A' 450 336 -114 1.338
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.264
HNB hydrogen nitrogen boron 3 Π 433 357 -76 1.212
ZnCH3 Zinc monomethyl 3 A1 445 358 -87 1.243
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
ClONO chlorine nitrite 4 A' 406 313 -93 1.299
ClONO chlorine nitrite 5 A' 270 142 -128 1.900
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.233
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.253
HSO3 HOSO2 3 A 1296 1054 -242 1.230
HSO3 HOSO2 5 A 759 596 -163 1.274
ZnCH2 Zinc methylene 3 A1 514 408 -106 1.259