return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 BLYP/6-31+G**
Calculated values were scaled by 0.9947.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3CONH2 Acetamide 20 A 259 184 -75 1.410
CH3COOH Acetic acid 18 A" 93 57 -36 1.636
CH3OH Methyl alcohol 12 A" 200 308 108 0.650
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.234
C2H6O2S Dimethyl sulfone 19 B1 396 327 -69 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H4+ Ethylene cation 4 Au 84 -577 -661 -0.146
CHONH2 formamide 12 A" 289 229 -60 1.261
CH3COCl Acetyl Chloride 15 A" 166 119 -47 1.396
CBr2F2 Methane, dibromodifluoro- 3 A1 140 307 167 0.456
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.248
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
CF2CCl2 difluorodichloroethylene 7 B1 1327 521 -806 2.547
CF2CCl2 difluorodichloroethylene 8 B1 989 307 -682 3.218
CF2CCl2 difluorodichloroethylene 11 B2 564 426 -138 1.324
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.816
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.232
C5H8 Cyclopentene 18 A' 254 135 -119 1.878
C2H3N3 1H-1,2,4-Triazole 18 A" 640 516 -124 1.240
C2H4O3 trioxolane124 21 B 193 159 -34 1.215
C2H2N4 sym-tetrazine 18 B3u 254 166 -88 1.527
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 318 -891 3.806
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 392 -141 1.360
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.381
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.356
C4H6O2 2,3-Butanedione 9 Ag 614 492 -122 1.249
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.264
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.660
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.261
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.221
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C3H6O Oxetane 12 A2 986 814 -172 1.212
C3H6O Oxetane 18 B1 90 28 -62 3.219
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 174 113 0.351
HCNO fulminic acid 5 Π 224 -161 -385 -1.394
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 503 -124 1.247
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.406
C2F2 difluoroacetylene 4 Πg 270 190 -80 1.423
C4H6O Cyclobutanone 12 A2 1163 912 -251 1.275
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
C4H6O Cyclobutanone 20 B1 63 27 -36 2.318
CaO Calcium monoxide 1 Σ 732 598 -134 1.224
NaOH sodium hydroxide 3 Π 300 64 -236 4.657
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.349
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
FCO+ Carbonyl fluoride cation 3 Π 650 529 -121 1.229
CH3OO methylperoxy radical 12 A" 170 129 -41 1.316
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.388
SF6 Sulfur Hexafluoride 1 A1g 774 637 -136 1.214
SF6 Sulfur Hexafluoride 4 T1u 616 508 -108 1.212
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.215
SF6 Sulfur Hexafluoride 6 T2u 347 285 -62 1.218
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.646
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 108 -250 3.321
SO2F2 Sulfuryl fluoride 2 A1 848 699 -149 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 310 -75 1.240
SO2F2 Sulfuryl fluoride 5 A2 388 314 -74 1.236
SO2F2 Sulfuryl fluoride 7 B1 539 441 -98 1.221
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
CH3CO Acetyl radical 4 A' 1420 3024 1604 0.470
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
C2Cl2 dichloroacetylene 4 Πg 333 187 -146 1.784
HClO4 perchloric acid 4 A' 1038 856 -182 1.212
HClO4 perchloric acid 5 A' 711 572 -139 1.242
HClO4 perchloric acid 6 A' 569 453 -116 1.255
HClO4 perchloric acid 7 A' 548 414 -134 1.324
HClO4 perchloric acid 8 A' 405 310 -95 1.305
HClO4 perchloric acid 10 A" 576 456 -120 1.262
HClO4 perchloric acid 11 A" 408 313 -95 1.303
HClO4 perchloric acid 12 A" 191 152 -39 1.253
ClFO3 Perchloryl fluoride 1 A1 1061 866 -195 1.225
ClFO3 Perchloryl fluoride 2 A1 715 586 -129 1.221
ClFO3 Perchloryl fluoride 3 A1 549 417 -132 1.317
ClFO3 Perchloryl fluoride 4 E 1315 1077 -238 1.221
ClFO3 Perchloryl fluoride 5 E 589 462 -127 1.276
ClFO3 Perchloryl fluoride 6 E 405 298 -107 1.359
H2SO4 Sulfuric acid 4 A 831 674 -158 1.234
SOCl2 thionyl chloride 3 A' 344 284 -60 1.212
SOCl2 thionyl chloride 4 A' 194 146 -48 1.330
SOCl2 thionyl chloride 5 A" 455 376 -79 1.209
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.231
F2SO Thionyl Fluoride 3 A' 530 430 -100 1.233
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.278
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.297
SF4 Sulfur tetrafluoride 7 B1 353 272 -81 1.297
BrF3 Bromine trifluoride 3 A1 242 171 -71 1.413
BrF3 Bromine trifluoride 6 B2 350 269 -81 1.302
HSO3F Fluorosulfonic acid 5 A 896 739 -157 1.212
HSO3F Fluorosulfonic acid 6 A 823 675 -148 1.220
HSO3F Fluorosulfonic acid 7 A 562 464 -98 1.211
HSO3F Fluorosulfonic acid 8 A 551 446 -105 1.235
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.233
FNO3 Fluorine nitrate 6 A' 455 375 -80 1.212
FNO3 Fluorine nitrate 7 A' 303 241 -62 1.258
BrF5 bromine pentafluoride 3 A1 369 262 -107 1.408
BrF5 bromine pentafluoride 4 B1 312 257 -55 1.212
BrF5 bromine pentafluoride 6 B2 281 165 -116 1.698
BrF5 bromine pentafluoride 8 E 415 316 -99 1.312
ClF3 Chlorine trifluoride 1 A1 752 618 -134 1.217
ClF3 Chlorine trifluoride 3 A1 328 213 -115 1.540
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
Cl2O Dichlorine monoxide 3 B2 686 508 -178 1.351
SO2Cl2 Sulfuryl chloride 3 A1 408 317 -91 1.285
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.281
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.208
SO2Cl2 Sulfuryl chloride 7 B1 388 306 -82 1.268
ZnCl Zinc monochloride 1 Σ 391 316 -75 1.237
BrOCl BrOCl 1 A' 676 551 -125 1.226
S2Cl2 Disulfur dichloride 2 A 466 365 -101 1.278
S2Cl2 Disulfur dichloride 5 B 461 351 -110 1.313
NCl3 nitrogen trichloride 3 E 642 477 -165 1.347
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.545
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.242
PCl5 Phosphorus pentachloride 5 E' 592 489 -103 1.209
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
OClO Chlorine dioxide 2 A1 448 369 -79 1.215
OClO Chlorine dioxide 3 B2 1110 897 -214 1.238
S8 Octasulfur 3 B1 411 260 -151 1.578
S8 Octasulfur 10 E3 437 317 -120 1.378
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.549
N2O3 Dinitrogen trioxide 7 A' 205 169 -36 1.214
N2O3 Dinitrogen trioxide 9 A" 63 125 62 0.504
SCl2 Sulfur dichloride 3 B2 535 429 -106 1.246
SF5 Sulfur pentafluoride 3 A1 554 396 -157 1.397
SF5 Sulfur pentafluoride 8 E 525 398 -127 1.318
SF5 Sulfur pentafluoride 9 E 387 278 -109 1.393
C3 carbon trimer 3 Πu 63 172 109 0.368
CaOH Calcium monohydroxide 2 Σ 353 557 204 0.633
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.683
S3- Sulfur trimer anion 3 B2 594 476 -118 1.248
SiH- silicon monohydride anion 1 Σ 2175 1749 -426 1.244
SF5Cl sulfur chloropentafluoride 4 A1 402 319 -83 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 414 -211 1.510
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.833
SF5Cl sulfur chloropentafluoride 9 E 579 476 -103 1.217
SF5Cl sulfur chloropentafluoride 10 E 441 362 -79 1.217
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.831
SF2 sulfur difluoride 2 A1 355 291 -64 1.220
GeF2 Germanium difluoride 2 A1 263 218 -45 1.209
H3O+ hydronium cation 2 A1 954 779 -176 1.226
C2H4O4 Formic acid dimer 13 Au 1050 76 -974 13.788
ClONO2 Chlorine nitrate 6 A' 434 358 -76 1.213
ClONO2 Chlorine nitrate 7 A' 273 206 -68 1.330
Cl3- trichloride anion 2 Σu 327 263 -64 1.245
BrOBr Bromine oxide 3 B2 629 500 -129 1.258
H2OH2O water dimer 8 A' 103 167 64 0.619
H2OH2O water dimer 11 A" 108 179 71 0.604
H2OH2O water dimer 12 A" 88 139 51 0.633
H2POH Phosphinous acid 9 A" 375 232 -143 1.617
ClOF3 Chlorine trifluoride oxide 2 A' 694 563 -131 1.232
ClOF3 Chlorine trifluoride oxide 4 A' 482 355 -127 1.359
ClOF3 Chlorine trifluoride oxide 5 A' 319 220 -99 1.448
ClOF3 Chlorine trifluoride oxide 6 A' 224 155 -69 1.444
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.290
ClOF3 Chlorine trifluoride oxide 9 A" 412 284 -128 1.449
ClS2 Sulfur chloride 2 A' 450 346 -104 1.302
BrONO2 Bromine nitrate 5 A' 564 449 -115 1.255
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
ClONO chlorine nitrite 4 A' 406 285 -121 1.426
ClONO chlorine nitrite 5 A' 270 147 -123 1.835
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631
HSO3 HOSO2 3 A 1296 1028 -268 1.261
HSO3 HOSO2 5 A 759 600 -160 1.266