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 B2PLYP=FULLultrafine/TZVP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.623
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.250
C6H6 Benzene 8 B2g 703 -998 -1701 -0.704
CH3SCH3+ dimethyl sulfide cation 15 B1 172 124 -48 1.390
C13H10 Fluorene 29 A2 566 307 -259 1.846
C13H10 Fluorene 30 A2 430 216 -214 1.993
C13H10 Fluorene 31 A2 270 124 -146 2.177
C13H10 Fluorene 32 A2 129 -536 -665 -0.241
C10H8 naphthalene 10 Au 970 803 -167 1.207
C10H8 naphthalene 12 Au 581 172 -409 3.376
C10H8 naphthalene 13 Au 195 -666 -861 -0.293
C10H8 naphthalene 27 B2g 770 293 -477 2.628
C10H8 naphthalene 28 B2g 461 -1334 -1795 -0.346
C10H8 naphthalene 47 B3u 476 359 -117 1.325
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 453 -242 1.535
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 130 -374 3.869
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -817 -969 -0.186
C6H5CHO benzaldehyde 32 A" 688 376 -312 1.828
C6H5CHO benzaldehyde 33 A" 450 363 -87 1.238
C6H5CHO benzaldehyde 34 A" 400 221 -179 1.808
C6H5CHO benzaldehyde 35 A" 217 108 -109 2.005
C6H5CHO benzaldehyde 36 torsion A" 111 -835 -946 -0.133
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 291 -396 2.360
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -733 -1031 -0.407
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.252
CH3CH2CH2CH3 Butane 5 Ag 1442 429 -1013 3.362
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.351
CH3CH2CH2CH3 Butane 36 Bu 271 3124 2853 0.087
C4H5N Pyrrole 16 B1 475 391 -84 1.214
CHSNH2 thioformamide 12 A" 393 300 -93 1.310
C3F6 hexafluoropropene 21 A" 60 34 -26 1.753
C3H4N2 1H-Imidazole 21 A" 539 448 -91 1.204
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1033 -358 1.346
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1288 398 0.691
C3H6O Oxetane 18 B1 90 48 -42 1.889
C3O2 Carbon suboxide 7 Πu 61 -25 -86 -2.423
HCNO fulminic acid 5 torsion Π 224 -112 -336 -1.997
C6H4F2 1,4-difluorobenzene 16 B2g 692 408 -284 1.695
C6H4F2 1,4-difluorobenzene 18 B2g 374 -484 -858 -0.773
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2387 4.448
C6H6 Benzvalene 10 A1 996 775 -221 1.286
H2CS- thioformaldehyde anion 4 B1 450 168 -282 2.678
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 260 -77 1.296
LiOH lithium hydroxide 3 Π 257 382 126 0.671
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.271
CFCl2 dichlorofluoromethyl radical 2 A' 747 617 -130 1.211
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.621
CH2Cl chloromethyl radical 4 B1 402 102 -300 3.929
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.472
OClO- Chlorine dioxide anion 2 A1 418 335 -83 1.247
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.204
AsSe Arsenic monoselenide 1 Σ 280 540 260 0.519
Li2O dilithium oxide 3 Πu 112 87 -24 1.277
SiC2 Silicon dicarbide 3 B2 196 -30 -226 -6.534
C3 carbon trimer 3 Πu 63 92 29 0.688
S3 Sulfur trimer 2 A1 281 560 279 0.502
SiH2D2 silane-d2 6 B1 2183 1641 -542 1.331
SiH2D2 silane-d2 8 B2 1601 2270 669 0.705
GeF Germanium monofluoride 1 Σ 809 641 -169 1.263
B5H9 pentaborane9 13 B1 240 623 383 0.385
B5H9 pentaborane9 16 B2 1036 814 -222 1.272
B5H9 pentaborane9 18 B2 600 482 -118 1.245
B5H9 pentaborane9 22 E 1409 1100 -309 1.281
CaS Calcium sulfide 1 Σ 459 365 -93 1.256
OBrO Bromine dioxide radical 3 B2 849 3459 2611 0.245
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.636
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.663
H2OH2O water dimer 8 A' 103 163 60 0.632
H2OH2O water dimer 12 A" 88 129 41 0.681
ClOF3 Chlorine trifluoride oxide 5 A' 319 261 -58 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 342 -70 1.205
CHFCl Chlorofluoromethyl radical 6 A 540 409 -131 1.321
NH2NN+ hydrazoic acid, protonated 6 A' 489 379 -110 1.292
H2CNCN cyanamide, methylene 3 A' 2208 3102 894 0.712
H2CNCN cyanamide, methylene 4 A' 1621 2254 633 0.719
C2H3NO Nitrosoethylene 11 A' 490 355 -135 1.379
SNO Nitrogen oxide sulfide 3 A' 792 540 -252 1.467
ONNO NO dimer 2 A1 239 348 109 0.688
ONNO NO dimer 3 A1 135 287 153 0.468
ONNO NO dimer 4 torsion A2 117 240 123 0.487
ONNO NO dimer 6 B2 429 671 242 0.639