return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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

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 BLYP/6-311G*
Calculated values were scaled by 0.9975.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
C4H10O Ethoxy ethane 12 A1 240 189 -51 1.272
C4H10O Ethoxy ethane 20 A2 137 102 -35 1.339
C4H10O Ethoxy ethane 28 B1 126 102 -24 1.231
CH3OH Methyl alcohol 12 torsion A" 200 349 149 0.572
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 558 -114 1.204
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H4+ Ethylene cation 4 torsion Au 84 -567 -651 -0.148
C2H2 Acetylene 4 Πg 612 464 -148 1.320
CH2I2 Diiodomethane 3 A1 704 444 -260 1.585
CH2I2 Diiodomethane 4 A1 285 109 -176 2.603
CH2I2 Diiodomethane 7 B1 896 700 -196 1.280
CH2I2 Diiodomethane 9 B2 738 492 -246 1.499
CHONH2 formamide 12 torsion A" 289 169 -120 1.709
CH3SCH3+ dimethyl sulfide cation 15 B1 172 106 -66 1.622
CH3COCl Acetyl Chloride 15 torsion A" 166 135 -31 1.234
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.295
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.259
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.248
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 110 -23 1.204
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.498
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 30 Bu 1461 2941 1480 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.651
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.449
CH2ClCHO chloroacetaldehyde 15 A" 59 168 109 0.351
CH3OCHO methyl formate 18 torsion A" 130 101 -29 1.292
C5H12 Pentane 23 A2 131 109 -22 1.206
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 160 -33 1.203
C3F6 hexafluoropropene 21 A" 60 22 -38 2.676
C5H8 Cyclopentene 18 torsion A' 254 128 -126 1.988
C2H2N2O Furazan 15 B2 888 678 -210 1.310
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.601
CH2NN diazomethane 6 B1 406 317 -89 1.280
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.310
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 torsion Bg 240 101 -139 2.375
C4H2 Diacetylene 8 Πu 630 523 -107 1.205
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 973 -418 1.430
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 torsion Π 224 -254 -479 -0.881
CBr4 Carbon tetrabromide 3 T2 672 550 -122 1.222
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.746
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
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.275
CCl3I trichloroiodomethane 3 A1 224 183 -41 1.227
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.208
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.303
CH3ONO Methyl nitrite 15 torsion A" 186 129 -57 1.447
CH3SSCH3 Disulfide, dimethyl 13 torsion 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
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 255 -82 1.324
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 455 340 -115 1.336
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
CCl2 dichloromethylene 3 B2 758 615 -143 1.232
CFCl2 dichlorofluoromethyl radical 2 A' 747 552 -195 1.353
CH3 Methyl radical 2 torsion A2" 606 475 -131 1.276
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 torsion 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
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
CH2Cl chloromethyl radical 4 B1 402 -99 -501 -4.055
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
BF3+ boron trifluoride cation 5 B2 1791 1087 -704 1.648
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 torsion A 371 294 -77 1.264
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
IF5 pentafluoroiodine 1 A1 710 589 -121 1.206
IF5 pentafluoroiodine 3 A1 318 251 -67 1.267
IF5 pentafluoroiodine 4 B1 276 219 -57 1.262
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
CaBr2 Calcium dibromide 3 Πu 72 11 -61 6.631
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 616 414 -202 1.489
ZnCl Zinc monochloride 1 Σ 388 236 -152 1.642
BrOCl Bromine hypochlorite 1 A' 676 534 -142 1.266
BrOCl Bromine hypochlorite 2 A' 560 463 -96 1.207
ClSSCl Disulfur dichloride 2 A 466 355 -111 1.314
ClSSCl Disulfur dichloride 5 B 461 342 -119 1.349
NCl3 nitrogen trichloride 3 E 642 460 -182 1.396
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 946 769 -177 1.230
OClO Chlorine dioxide 2 A1 448 368 -80 1.216
OClO Chlorine dioxide 3 B2 1110 871 -239 1.274
BCl3+ Boron Trichloride cation 3 E' 1104 819 -284 1.347
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
N2O4 Dinitrogen tetroxide 9 B2u 265 177 -88 1.499
N2O3 Dinitrogen trioxide 9 torsion 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
SiC2 Silicon dicarbide 3 B2 196 150 -47 1.311
C5H5- cylopentadienyl anion 8 E1" 625 504 -121 1.241
C4 Carbon tetramer 4 Πg 323 228 -95 1.419
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
S3 Sulfur trimer 2 A1 281 516 235 0.545
PI3 Phosphorus triiodide 4 E 79 65 -14 1.208
SeF4 Selenium tetrafluoride 3 A1 361 288 -73 1.255
SeF4 Selenium tetrafluoride 7 B1 250 186 -64 1.347
SeF4 Selenium tetrafluoride 9 B2 409 322 -87 1.269
FSSF Difluorodisulfane 1 A 717 585 -132 1.226
FSSF Difluorodisulfane 5 B 681 559 -122 1.219
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.216
SF5Cl sulfur chloropentafluoride 2 A1 705 575 -131 1.227
SF5Cl sulfur chloropentafluoride 4 A1 404 312 -92 1.293
SF5Cl sulfur chloropentafluoride 5 B1 504 413 -91 1.219
SF5Cl sulfur chloropentafluoride 9 E 592 478 -114 1.239
SF5Cl sulfur chloropentafluoride 10 E 441 361 -80 1.221
SF5Cl sulfur chloropentafluoride 11 E 273 218 -55 1.254
SF2 sulfur difluoride 2 A1 355 287 -68 1.237
HSSSH trisulfane 8 B 480 374 -106 1.283
HSSSH trisulfane 5 A' 240 182 -58 1.320
HSSSH trisulfane 8 A" 480 375 -105 1.279
HOClO Chlorous acid 4 A 592 487 -104 1.214
H3O+ hydronium cation 2 A1 954 723 -231 1.319
SBr2 Sulfur dibromide 3 B2 418 346 -72 1.210
Br3- tribromide anion 2 Σu 214 177 -37 1.210
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.323
GeF Germanium monofluoride 1 Σ 809 613 -196 1.320
HBNH Boranimine 5 Π 461 378 -83 1.220
B4H10 Tetraborane(10) 10 A1 827 660 -167 1.252
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.455
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.583
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.635
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
Cl3- trichloride anion 2 Σu 327 255 -72 1.284
B5H9 pentaborane9 13 B1 240 611 371 0.393
B5H9 pentaborane9 16 B2 1036 782 -254 1.324
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1063 -346 1.325
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
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.405
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
NH2NN+ hydrazoic acid, protonated 6 A' 489 294 -195 1.665
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.448
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.587
ONNO NO dimer 2 A1 239 379 140 0.632
ONNO NO dimer 3 A1 135 265 131 0.507
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 639 209 0.672
SSCl2 Thiothionyl chloride 2 A' 403 328 -75 1.227
SSCl2 Thiothionyl chloride 5 A" 377 298 -79 1.264
SFCl Sulfur chloride fluoride 2 A' 552 456 -96 1.210
SFCl Sulfur chloride fluoride 3 A' 277 230 -47 1.206
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 Hydroxysulfonyl radical 3 A 1296 1054 -242 1.230
HSO3 Hydroxysulfonyl radical 5 A 759 596 -163 1.274
ZnCH2 Zinc methylene 3 A1 514 408 -106 1.259