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 0.9896.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3CONH2 Acetamide 20 A 259 170 -89 1.525
CH3COOH Acetic acid 18 A" 93 57 -36 1.621
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H4+ Ethylene cation 4 Au 84 -599 -683 -0.140
C2H2 Acetylene 4 Πg 612 478 -134 1.281
CHONH2 formamide 12 A" 289 195 -93 1.477
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.249
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.446
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 211 -65 1.308
CF2CCl2 difluorodichloroethylene 7 B1 1327 558 -769 2.378
CF2CCl2 difluorodichloroethylene 8 B1 989 313 -676 3.156
CF2CCl2 difluorodichloroethylene 11 B2 564 437 -127 1.290
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.820
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.634
CH3OCHO methyl formate 18 A" 130 105 -25 1.234
C5H8 Cyclopentene 18 A' 254 144 -110 1.760
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.214
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.182
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 329 -880 3.673
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.324
CH2NN diazomethane 6 B1 406 315 -91 1.290
C6F6 hexafluorobenzene 8 B2g 243 173 -70 1.405
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.368
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.233
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.513
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 16 A" 984 799 -185 1.232
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.201
C3H6O Oxetane 18 B1 90 62 -28 1.455
C3H6O Oxetane 23 B2 1228 999 -229 1.229
HCNO fulminic acid 5 Π 224 -250 -474 -0.896
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 15 A" 186 146 -40 1.274
ZnS Zinc sulfide 1 Σ 459 362 -97 1.270
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CH3 Methyl radical 2 A2" 606 466 -140 1.301
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.505
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
OH- hydroxide anion 1 Σ 3738 3263 -476 1.146
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 444 -105 1.236
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.270
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.274
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.336
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.263
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.564
BrF5 bromine pentafluoride 8 E 415 323 -92 1.284
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.230
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.445
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.357
Cl2O Dichlorine monoxide 3 B2 686 511 -175 1.344
SO2Cl2 Sulfuryl chloride 3 A1 408 335 -73 1.216
ZnF Zinc monofluoride 1 Σ 620 437 -183 1.419
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.239
ZnCl Zinc monochloride 1 Σ 391 259 -132 1.509
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.260
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.374
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.445
SF5 Sulfur pentafluoride 3 A1 554 423 -131 1.310
SF5 Sulfur pentafluoride 8 E 525 418 -107 1.255
SF5 Sulfur pentafluoride 9 E 387 289 -98 1.341
C3 carbon trimer 3 Πu 63 -72 -136 -0.878
C5H5- cylopentadienyl anion 8 E1" 625 511 -114 1.223
CaOH Calcium monohydroxide 2 Σ 353 649 296 0.544
CaOH Calcium monohydroxide 3 Π 609 341 -268 1.787
C4 Carbon tetramer 4 Πg 323 147 -176 2.198
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
SF5Cl sulfur chloropentafluoride 5 B1 625 424 -201 1.473
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.768
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.753
H3O+ hydronium cation 2 A1 954 735 -219 1.299
ZnH Zinc monohydride 1 Σ 1608 1120 -488 1.435
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.107
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.255
Cl3- trichloride anion 2 Σu 327 267 -60 1.225
B2H6 Diborane 14 B2u 368 293 -75 1.257
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
H2OH2O water dimer 6 A' 311 473 162 0.658
H2OH2O water dimer 7 A' 143 234 91 0.611
H2OH2O water dimer 10 A" 523 754 231 0.694
H2OH2O water dimer 11 A" 108 201 93 0.537
H2OH2O water dimer 12 A" 88 -107 -195 -0.825
H2POH Phosphinous acid 9 A" 375 238 -137 1.577
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
ClOF3 Chlorine trifluoride oxide 4 A' 482 370 -112 1.302
ClOF3 Chlorine trifluoride oxide 5 A' 319 234 -85 1.366
ClOF3 Chlorine trifluoride oxide 6 A' 224 165 -59 1.358
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.223
ClOF3 Chlorine trifluoride oxide 9 A" 412 303 -109 1.360
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.521
ClONO chlorine nitrite 4 A' 406 317 -89 1.283
ClONO chlorine nitrite 5 A' 270 146 -124 1.854
CH3BO Borane, methyloxo- 7 E 897 1417 520 0.633
HSO3 HOSO2 3 A 1296 1057 -239 1.226