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 PBEPBE/6-311G**
Calculated values were scaled by 0.9909.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3CONH2 Acetamide 20 A 259 173 -86 1.494
CH3COOH Acetic acid 18 A" 93 68 -25 1.370
CH3OH Methyl alcohol 12 A" 200 327 127 0.611
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.294
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.696
C2H4+ Ethylene cation 4 Au 84 -631 -715 -0.133
CHONH2 formamide 12 A" 289 214 -75 1.349
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.445
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.364
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.229
CF2CCl2 difluorodichloroethylene 7 B1 1327 559 -768 2.375
CF2CCl2 difluorodichloroethylene 8 B1 989 314 -675 3.151
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.288
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.818
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.635
CH3OCHO methyl formate 18 A" 130 90 -40 1.440
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.224
C5H8 Cyclopentene 18 A' 254 144 -110 1.764
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 5 Au 335 274 -61 1.223
C2H2N4 sym-tetrazine 18 B3u 254 113 -141 2.255
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 502 151 0.699
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 330 -879 3.668
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.322
C6F6 hexafluorobenzene 8 B2g 243 173 -70 1.403
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.366
C4H6O2 2,3-Butanedione 9 Ag 614 499 -115 1.231
C4H6O2 2,3-Butanedione 13 Au 1111 900 -211 1.235
C4H6O2 2,3-Butanedione 16 Au 48 38 -10 1.253
C4H6O2 2,3-Butanedione 21 Bg 240 82 -158 2.910
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.655
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 669 -146 1.217
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.219
C3H6O Oxetane 18 B1 90 61 -29 1.465
C3H6O Oxetane 23 B2 1228 998 -230 1.230
HCNO fulminic acid 5 Π 224 -181 -406 -1.235
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3ONO Methyl nitrite 15 A" 186 138 -48 1.344
ZnS Zinc sulfide 1 Σ 459 362 -97 1.268
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3OO methylperoxy radical 12 A" 170 137 -33 1.244
CH3 Methyl radical 2 A2" 606 492 -115 1.233
CH2OH Hydroxymethyl radical 9 A 234 434 200 0.539
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 154 -110 1.709
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.497
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.327
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 445 -104 1.235
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
SOCl2 thionyl chloride 4 A' 194 158 -36 1.231
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.273
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.233
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.273
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.225
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.334
BrF3 Bromine trifluoride 6 B2 350 278 -72 1.261
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.562
BrF5 bromine pentafluoride 8 E 415 324 -91 1.282
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.229
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.443
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.355
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.341
SO2Cl2 Sulfuryl chloride 3 A1 408 336 -72 1.215
ZnF Zinc monofluoride 1 Σ 620 438 -182 1.417
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.237
ZnCl Zinc monochloride 1 Σ 391 259 -131 1.507
S2Cl2 Disulfur dichloride 2 A 466 382 -84 1.221
S2Cl2 Disulfur dichloride 5 B 461 367 -94 1.257
NCl3 nitrogen trichloride 3 E 642 497 -145 1.293
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.497
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.258
S8 Octasulfur 3 B1 411 274 -137 1.497
S8 Octasulfur 10 E3 437 331 -106 1.318
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
SF5 Sulfur pentafluoride 3 A1 554 423 -130 1.308
SF5 Sulfur pentafluoride 8 E 525 419 -106 1.253
SF5 Sulfur pentafluoride 9 E 387 289 -98 1.339
C3 carbon trimer 3 Πu 63 -72 -136 -0.877
CaOH Calcium monohydroxide 2 Σ 353 648 295 0.545
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.850
C4 Carbon tetramer 4 Πg 323 147 -176 2.196
C4 Carbon tetramer 5 Πu 160 127 -33 1.260
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.765
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.750
ZnH Zinc monohydride 1 Σ 1608 1205 -403 1.334
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 13.929
ClONO2 Chlorine nitrate 7 A' 273 218 -55 1.254
Cl3- trichloride anion 2 Σu 327 267 -60 1.224
B2H6 Diborane 14 B2u 368 302 -66 1.219
BrOBr Bromine oxide 3 B2 629 498 -131 1.263
H2OH2O water dimer 7 A' 143 210 67 0.681
H2OH2O water dimer 11 A" 108 178 70 0.606
H2OH2O water dimer 12 A" 88 -113 -201 -0.782
H2POH Phosphinous acid 9 A" 375 234 -142 1.607
Mg2 Magnesium diatomic 1 Σg 51 102 51 0.503
ClOF3 Chlorine trifluoride oxide 4 A' 482 371 -111 1.300
ClOF3 Chlorine trifluoride oxide 5 A' 319 234 -85 1.364
ClOF3 Chlorine trifluoride oxide 6 A' 224 165 -59 1.356
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 303 -109 1.358
ZnCH3 Zinc monomethyl 6 E 315 591 276 0.533
ClONO chlorine nitrite 4 A' 406 317 -89 1.281
ClONO chlorine nitrite 5 A' 270 146 -124 1.851
CH3BO Borane, methyloxo- 7 E 897 1397 500 0.642