return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 B1B95/3-21G
Calculated values were scaled by 0.9567.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 173 -67 1.386
C4H10O Ethoxy ethane 20 A2 137 104 -33 1.318
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.359
CH3CONH2 Acetamide 20 A 259 392 133 0.661
CH3OH Methyl alcohol 12 torsion A" 200 367 167 0.544
C2H6O2S Dimethyl sulfone 7 A1 703 555 -148 1.268
C2H6O2S Dimethyl sulfone 8 A1 496 384 -112 1.293
C2H6O2S Dimethyl sulfone 9 A1 294 228 -66 1.287
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.736
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.494
C2H6O2S Dimethyl sulfone 20 B1 262 159 -103 1.647
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.538
C2H4+ Ethylene cation 4 torsion Au 84 -532 -616 -0.158
CH2I2 Diiodomethane 3 A1 704 487 -217 1.447
CH2I2 Diiodomethane 4 A1 285 110 -175 2.596
CH2I2 Diiodomethane 7 B1 896 706 -190 1.270
CHONH2 formamide 12 torsion A" 289 499 210 0.579
HNCO Isocyanic acid 4 A' 777 573 -203 1.354
HNCO Isocyanic acid 5 A' 577 413 -164 1.398
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.423
C3F8 perfluoropropane 9 A1 151 216 65 0.700
C3F8 perfluoropropane 13 A2 276 195 -81 1.418
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.500
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 30 Bu 1461 2941 1480 0.497
CH3CH2CH2CH3 Butane 35 Bu 964 3011 2047 0.320
C3H6O 2-Propen-1-ol 22 A 377 294 -84 1.285
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.883
C2H2O2 Ethanedial 7 torsion Au 127 196 69 0.649
C3F6 hexafluoropropene 13 A' 289 226 -63 1.280
C3F6 hexafluoropropene 21 A" 60 15 -45 3.925
C4H9N Pyrrolidine 36 A" 65 28 -37 2.313
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.313
C5H8 Cyclopentene 18 torsion A' 254 133 -121 1.912
KCN Potassium cyanide 3 A' 139 101 -38 1.371
N2H4 Hydrazine 6 A 780 596 -184 1.310
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.288
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
C2N2 Cyanogen 4 Πg 503 756 253 0.665
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
C2H3NO3 Oxamic acid 3 A' 2600 3375 775 0.770
C2H3NO3 Oxamic acid 15 A' 328 246 -82 1.334
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.394
C3H6O Oxetane 23 B2 1228 963 -265 1.275
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
HCNO fulminic acid 5 torsion Π 224 531 307 0.422
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 690 -2389 4.464
C5H8 1,4-Pentadiene 16 A 137 299 162 0.459
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.276
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.276
C2H4F2 1,2-difluoroethane 18 Bu 295 216 -79 1.367
C6H6 Benzvalene 10 A1 996 786 -210 1.267
H2CS- thioformaldehyde anion 4 B1 450 237 -213 1.901
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
LiOH lithium hydroxide 3 Π 257 410 153 0.626
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CFCl2 dichlorofluoromethyl radical 2 A' 747 539 -208 1.386
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.299
C2H Ethynyl radical 3 torsion Π 372 542 171 0.685
CH3 Methyl radical 2 torsion A2" 606 465 -141 1.304
SF6 Sulfur Hexafluoride 4 T1u 616 418 -198 1.473
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.515
SF6 Sulfur Hexafluoride 6 T2u 347 226 -121 1.533
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.596
HCCN cyanomethylene 4 Π 383 592 209 0.647
HCCN cyanomethylene 5 Π 129 381 252 0.339
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CH2Cl chloromethyl radical 4 B1 402 278 -124 1.446
BF3+ boron trifluoride cation 5 B2 1791 709 -1082 2.525
NH3 Ammonia 2 torsion A1 950 684 -266 1.389
H2O2 Hydrogen peroxide 4 torsion A 371 70 -301 5.294
O2+ diatomic oxygen cation 1 Σg 1873 1434 -439 1.306
HN3+ Hydrazoic acid cation 4 A' 850 577 -273 1.472
FOOF Perfluoroperoxide 1 A 1210 958 -252 1.264
FOOF Perfluoroperoxide 4 torsion A 202 161 -41 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
NF3 Nitrogen trifluoride 4 E 492 390 -102 1.260
SF4 Sulfur tetrafluoride 3 A1 532 414 -118 1.284
SF4 Sulfur tetrafluoride 4 A1 228 121 -107 1.891
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.614
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
CaBr2 Calcium dibromide 3 Πu 72 135 63 0.533
O3 Ozone 2 A1 705 559 -146 1.262
BCl3+ Boron Trichloride cation 3 E' 1104 781 -323 1.413
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.297
N2O3 Dinitrogen trioxide 9 torsion A" 63 157 94 0.400
C3O Tricarbon monoxide 5 Π 109 193 84 0.566
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 158 95 0.401
S3 Sulfur trimer 2 A1 281 454 173 0.618
Be(OH)2 Beryllium hydroxide 8 B 456 341 -115 1.337
NI3 Nitrogen triiodide 3 E 354 564 210 0.628
ND3 Ammonia-d3 2 A1 748 521 -227 1.436
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2624 -566 1.216
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.387
SiH2D2 silane-d2 8 B2 1601 2177 576 0.735
H3O+ hydronium cation 2 A1 954 485 -469 1.966
C2H4O4 Formic acid dimer 2 Ag 2949 2188 -761 1.348
C2H4O4 Formic acid dimer 24 Bu 268 404 136 0.664
NH4 Ammonium radical 2 E 1581 1251 -330 1.264
B4H10 Tetraborane(10) 11 A1 785 581 -204 1.351
B4H10 Tetraborane(10) 12 A1 559 248 -311 2.251
B4H10 Tetraborane(10) 19 A2 662 392 -270 1.690
B4H10 Tetraborane(10) 36 B2 236 372 136 0.635
AlCN Aluminum monocyanide 3 Π 132 285 154 0.462
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 465 -135 1.291
B5H9 pentaborane9 22 E 1409 1063 -346 1.325
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.644
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.676
S2 Sulfur diatomic 1 Σg 720 553 -167 1.302
H2OH2O water dimer 6 A' 311 528 217 0.589
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 218 110 0.495
CHFCl Chlorofluoromethyl radical 6 A 540 370 -170 1.458
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2208 587 0.734
C2H3NO Nitrosoethylene 11 A' 490 314 -176 1.561
SNO Nitrogen oxide sulfide 3 A' 792 452 -340 1.753
ONNO NO dimer 2 A1 239 477 237 0.502
ONNO NO dimer 3 A1 135 303 169 0.444
ONNO NO dimer 4 torsion A2 117 222 105 0.528
ONNO NO dimer 5 B2 1789 1422 -367 1.258
ONNO NO dimer 6 B2 429 696 267 0.617
AlNC Aluminum isocyanide 3 Π 100 166 66 0.603
BrOO Bromine dioxide 1 A' 1487 1037 -450 1.434
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629