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 LSDA/3-21G*
Calculated values were scaled by 0.982.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3CONH2 Acetamide 20 A 259 398 140 0.650
CH3COOH Acetic acid 18 A" 93 70 -23 1.328
CH3OH Methyl alcohol 12 A" 200 397 197 0.504
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
C2H4+ Ethylene cation 4 Au 84 -862 -946 -0.098
CH3NH2 methyl amine 9 A' 780 564 -216 1.382
CH3CH2NH2 Ethylamine 13 A' 773 625 -148 1.238
CHONH2 formamide 12 A" 289 522 234 0.553
HNCO Isocyanic acid 4 A' 777 571 -206 1.360
HNCO Isocyanic acid 5 A' 577 425 -153 1.359
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C3F8 perfluoropropane 13 A2 276 192 -84 1.440
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 284 88 0.691
CF2CCl2 difluorodichloroethylene 7 B1 1327 638 -689 2.080
CF2CCl2 difluorodichloroethylene 8 B1 989 326 -663 3.035
CF2CCl2 difluorodichloroethylene 11 B2 564 456 -108 1.237
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.872
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.751
C2H2O2 Ethanedial 7 Au 127 198 71 0.641
CH3CH2CHO Propanal 24 A" 135 104 -31 1.292
C4H9N Pyrrolidine 36 A" 65 23 -42 2.821
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.248
C5H8 Cyclopentene 18 A' 254 148 -106 1.719
C4H4N2 Pyridazine 13 A2 421 335 -86 1.255
C4H4N2 Pyrazine 7 Au 350 278 -72 1.258
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.391
C2H2N4 sym-tetrazine 18 B3u 254 -114 -368 -2.238
N2H4 Hydrazine 12 B 966 502 -464 1.926
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 590 239 0.595
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 359 -850 3.368
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 393 -140 1.356
C6F6 hexafluorobenzene 8 B2g 243 188 -55 1.295
C6F6 hexafluorobenzene 20 E2u 175 135 -40 1.293
C4H6O2 2,3-Butanedione 16 Au 48 -100 -148 -0.481
C4H6O2 2,3-Butanedione 21 Bg 240 -98 -338 -2.458
C2N2 Cyanogen 4 Πg 503 771 268 0.652
C5H12 Propane, 2,2-dimethyl- 4 A2 198 284 86 0.698
C5H12 Propane, 2,2-dimethyl- 12 T1 203 340 137 0.598
C2H3NO3 Oxamic acid 3 A' 2600 3313 713 0.785
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 21 A" 162 129 -33 1.257
C3H6O Oxetane 18 B1 90 61 -28 1.464
C3H6O Oxetane 23 B2 1228 982 -246 1.251
C3O2 Carbon suboxide 7 Πu 61 151 90 0.404
HCNO fulminic acid 5 Π 224 519 295 0.432
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.289
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.234
CH3ONO Methyl nitrite 15 A" 186 128 -58 1.455
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.555
C4N2 2-Butynedinitrile 8 Πu 472 695 223 0.679
LiOH lithium hydroxide 3 Π 257 422 165 0.608
NaOH sodium hydroxide 3 Π 300 228 -72 1.315
CuO Copper Monoxide 1 Σ 640 1019 379 0.628
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.311
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CCl2 dichloromethylene 3 B2 758 620 -138 1.222
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.299
CH3OO methylperoxy radical 12 A" 170 132 -38 1.283
CH2OH Hydroxymethyl radical 9 A 234 356 122 0.657
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 885 -251 1.284
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 163 -101 1.622
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.389
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 688 209 0.696
CCl3 Trichloromethyl radical 2 A1 251 182 -69 1.380
OH- hydroxide anion 1 Σ 3738 2707 -1031 1.381
OH Hydroxyl radical 1 Σ 3738 3125 -612 1.196
NF2 Difluoroamino radical 2 A1 573 455 -118 1.260
C2Cl2 dichloroacetylene 4 Πg 333 482 149 0.690
HClO4 perchloric acid 12 A" 191 93 -98 2.061
HF Hydrogen fluoride 1 Σ 4138 3504 -635 1.181
NH3 Ammonia 2 A1 950 449 -501 2.114
H2SO4 Sulfuric acid 8 A 224 109 -115 2.052
H2SO4 Sulfuric acid 15 B 288 160 -128 1.801
H2O2 Hydrogen peroxide 4 A 371 30 -341 12.474
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
F2O Difluorine monoxide 2 A1 461 374 -87 1.231
FOOF Perfluoroperoxide 1 A 1210 972 -238 1.244
NF3 Nitrogen trifluoride 2 A1 647 522 -125 1.239
NF3 Nitrogen trifluoride 4 E 492 378 -114 1.300
AsF5 Arsenic pentafluoride 7 E' 123 97 -26 1.270
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.229
BrF5 bromine pentafluoride 6 B2 281 193 -88 1.457
ClF3 Chlorine trifluoride 3 A1 328 232 -96 1.415
ClF3 Chlorine trifluoride 6 B2 442 316 -126 1.401
NCl3 nitrogen trichloride 3 E 642 523 -119 1.227
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.362
O3 Ozone 2 A1 705 558 -147 1.263
S8 Octasulfur 3 B1 411 334 -77 1.230
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.566
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.690
N2O3 Dinitrogen trioxide 9 A" 63 165 102 0.381
SF5 Sulfur pentafluoride 9 E 387 306 -81 1.264
NaK Sodium Potassium 1 Σ 124 86 -38 1.437
Li2O dilithium oxide 3 Πu 112 19 -92 5.751
C3 carbon trimer 3 Πu 63 -51 -114 -1.255
BrNO Nitrosyl bromide 1 A' 1832 1488 -345 1.232
CuF Copper monofluoride 1 Σ 623 961 338 0.648
ND3 Ammonia-d3 2 A1 748 344 -404 2.175
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.235
NH2- amino anion 1 A1 3122 2591 -531 1.205
NH2- amino anion 3 B2 3190 2655 -535 1.201
NH Imidogen 1 Σ 3283 2759 -523 1.190
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1191 -332 1.279
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.375
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
SF5Cl sulfur chloropentafluoride 11 E 397 233 -164 1.703
H3O+ hydronium cation 2 A1 954 552 -403 1.730
DF Hydrofluoric acid-d 1 Σ 2998 2540 -458 1.180
C2H4O4 Formic acid dimer 2 Ag 2949 1753 -1196 1.682
C2H4O4 Formic acid dimer 6 Ag 1214 791 -423 1.534
C2H4O4 Formic acid dimer 13 Au 1050 98 -952 10.765
C2H4O4 Formic acid dimer 18 Bu 2939 1929 -1010 1.524
C2H4O4 Formic acid dimer 24 Bu 268 547 279 0.490
ClONO2 Chlorine nitrate 7 A' 273 223 -50 1.224
ClOO chloroperoxy radical 3 A' 201 314 112 0.642
H2OH2O water dimer 3 A' 3601 3045 -556 1.183
H2OH2O water dimer 6 A' 311 832 521 0.374
H2OH2O water dimer 7 A' 143 497 354 0.287
H2OH2O water dimer 8 A' 103 268 165 0.385
H2OH2O water dimer 10 A" 523 1021 498 0.512
H2OH2O water dimer 11 A" 108 254 146 0.426
H2OH2O water dimer 12 A" 88 -337 -425 -0.261
Na2 Sodium diatomic 1 Σg 159 300 141 0.530
H2POH Phosphinous acid 9 A" 375 203 -172 1.849
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.341
ClOF3 Chlorine trifluoride oxide 5 A' 319 250 -69 1.274
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.237
ClOF3 Chlorine trifluoride oxide 9 A" 412 333 -79 1.239
ZnCH3 Zinc monomethyl 3 A1 445 699 254 0.637
ZnCH3 Zinc monomethyl 6 E 315 655 340 0.481
ClONO chlorine nitrite 5 A' 270 201 -69 1.345
CH3BO Borane, methyloxo- 7 E 897 1430 533 0.627
HSO3 HOSO2 3 A 1296 1041 -255 1.245
ZnCH2 Zinc methylene 3 A1 514 747 233 0.688
ZnCH2 Zinc methylene 4 B1 525 765 240 0.686
ONONO Nitrosyl nitrite 9 B2 380 583 203 0.652