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/cc-pVDZ
Calculated values were scaled by 0.9942.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3COOH Acetic acid 18 A" 93 60 -33 1.545
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
CH3COCH3 Acetone 12 A2 77 34 -43 2.270
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.265
C2H6O2S Dimethyl sulfone 19 B1 396 318 -78 1.245
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.342
C2H4+ Ethylene cation 4 Au 84 -635 -719 -0.132
CHONH2 formamide 12 A" 289 74 -214 3.885
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.207
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 39 -29 1.730
C3F8 perfluoropropane 13 A2 276 206 -70 1.341
CF2CCl2 difluorodichloroethylene 7 B1 1327 554 -773 2.396
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.211
CF2CCl2 difluorodichloroethylene 11 B2 564 439 -125 1.286
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.862
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.216
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
CH3OCHO methyl formate 11 A' 767 619 -148 1.239
CH3OCHO methyl formate 17 A" 332 207 -125 1.601
CH3OCHO methyl formate 18 A" 130 101 -29 1.282
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C5H8 Cyclopentene 18 A' 254 151 -103 1.681
C4H4N2 Pyridazine 13 A2 421 343 -78 1.228
C2H2N4 sym-tetrazine 5 Au 335 271 -64 1.234
C2H2N4 sym-tetrazine 18 B3u 254 115 -139 2.205
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 505 154 0.695
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.592
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
CH2NN diazomethane 6 B1 406 323 -83 1.258
C6F6 hexafluorobenzene 8 B2g 243 178 -65 1.365
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.353
NH2CN cyanamide 5 A' 408 632 224 0.645
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.221
C4H6O2 2,3-Butanedione 13 Au 1111 891 -220 1.247
C4H6O2 2,3-Butanedione 21 Bg 240 87 -153 2.754
C5H12 Propane, 2,2-dimethyl- 12 T1 203 307 104 0.662
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 16 A" 984 800 -184 1.231
C2H3NO3 Oxamic acid 17 A" 815 675 -140 1.208
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.177
C3H6O Oxetane 12 A2 986 806 -180 1.223
C3H6O Oxetane 18 B1 90 3 -87 28.564
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C3O2 Carbon suboxide 7 Πu 61 94 33 0.648
HCNO fulminic acid 5 Π 224 -276 -500 -0.811
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3ONO Methyl nitrite 15 A" 186 131 -55 1.418
C2F2 difluoroacetylene 4 Πg 270 160 -110 1.685
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.426
SiF2 Silicon difluoride 2 A1 278 227 -51 1.226
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.700
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
FCO+ Carbonyl fluoride cation 3 Π 650 535 -115 1.214
CH3OO methylperoxy radical 12 A" 170 133 -37 1.274
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 873 -263 1.302
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.644
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.424
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.236
SO2F2 Sulfuryl fluoride 5 A2 388 315 -73 1.231
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
OH- hydroxide anion 1 Σ 3738 3221 -517 1.161
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
HClO4 perchloric acid 7 A' 548 450 -98 1.218
HClO4 perchloric acid 8 A' 405 329 -76 1.232
HClO4 perchloric acid 10 A" 576 474 -102 1.216
HClO4 perchloric acid 11 A" 408 335 -73 1.217
HClO4 perchloric acid 12 A" 191 132 -59 1.448
ClFO3 Perchloryl fluoride 3 A1 549 447 -102 1.228
ClFO3 Perchloryl fluoride 5 E 589 478 -111 1.232
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.283
PF5 Phosphorus pentafluoride 7 E' 174 135 -39 1.285
SOCl2 thionyl chloride 4 A' 194 157 -37 1.237
F2SO Thionyl Fluoride 4 A' 378 294 -84 1.285
SF4 Sulfur tetrafluoride 3 A1 532 433 -99 1.229
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.235
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.228
BrF3 Bromine trifluoride 3 A1 242 189 -53 1.283
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.235
HSO3F Fluorosulfonic acid 8 A 551 452 -99 1.218
HSO3F Fluorosulfonic acid 11 A 390 312 -78 1.250
BrF5 bromine pentafluoride 3 A1 369 297 -72 1.242
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.511
BrF5 bromine pentafluoride 8 E 415 331 -84 1.254
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.396
ClF3 Chlorine trifluoride 6 B2 442 333 -109 1.328
Cl2O Dichlorine monoxide 3 B2 686 549 -137 1.250
SO2Cl2 Sulfuryl chloride 4 A1 218 177 -41 1.230
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.208
NCl3 nitrogen trichloride 3 E 642 524 -118 1.226
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 76 -24 1.321
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.398
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.433
SF5 Sulfur pentafluoride 3 A1 554 431 -123 1.285
SF5 Sulfur pentafluoride 8 E 525 423 -101 1.240
SF5 Sulfur pentafluoride 9 E 387 295 -93 1.315
C3 carbon trimer 3 Πu 63 92 29 0.690
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.469
SF5Cl sulfur chloropentafluoride 7 B2 505 292 -213 1.729
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.720
C2H4O4 Formic acid dimer 2 Ag 2949 2478 -471 1.190
C2H4O4 Formic acid dimer 13 Au 1050 82 -968 12.819
ClONO2 Chlorine nitrate 7 A' 273 220 -53 1.240
B2H6 Diborane 14 B2u 368 285 -83 1.291
H2POH Phosphinous acid 9 A" 375 216 -159 1.736
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
ClOF3 Chlorine trifluoride oxide 4 A' 482 381 -101 1.266
ClOF3 Chlorine trifluoride oxide 5 A' 319 244 -75 1.306
ClOF3 Chlorine trifluoride oxide 6 A' 224 170 -54 1.314
ClOF3 Chlorine trifluoride oxide 9 A" 412 312 -100 1.323
ClONO chlorine nitrite 4 A' 406 322 -84 1.263
ClONO chlorine nitrite 5 A' 270 157 -113 1.718
CH3BO Borane, methyloxo- 7 E 897 1370 473 0.655
HSO3 HOSO2 3 A 1296 1033 -263 1.255