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/cc-pVDZ
Calculated values were scaled by 0.9582.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.306
C4H10O Ethoxy ethane 20 A2 137 92 -45 1.486
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
C2H6O2S Dimethyl sulfone 20 B1 262 192 -70 1.362
C2H4+ Ethylene cation 4 torsion Au 84 -365 -449 -0.230
CHONH2 formamide 12 torsion A" 289 -139 -428 -2.070
CH3SCH3+ dimethyl sulfide cation 15 B1 172 120 -52 1.428
C2F6 hexafluoroethane 4 torsion A1u 68 53 -15 1.273
C3F8 perfluoropropane 13 A2 276 212 -64 1.304
CH3COCH2CH3 2-Butanone 33 torsion A" 87 25 -62 3.543
CH3COOCH3 methyl acetate 27 torsion A" 110 56 -54 1.968
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.416
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.348
C4H8O Furan, tetrahydro- 33 B 137 54 -83 2.551
CHSNH2 thioformamide 12 A" 393 257 -136 1.527
C3F6 hexafluoropropene 21 A" 60 34 -26 1.766
C2H2N2S 1,3,4-Thiadiazole 4 A1 1224 966 -258 1.267
C2H2N2S 1,3,4-Thiadiazole 6 A1 894 598 -296 1.496
CH2NN diazomethane 6 B1 406 302 -104 1.344
NH2CN cyanamide 5 torsion A' 408 663 255 0.616
C4H6O2 2,3-Butanedione 21 torsion Bg 240 106 -134 2.271
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C3H6O Oxetane 18 B1 90 38 -52 2.378
C3O2 Carbon suboxide 7 Πu 61 87 26 0.697
HCNO fulminic acid 5 torsion Π 224 -255 -479 -0.880
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2420 4.677
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 torsion B 331 99 -232 3.332
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.316
HCCCHO 2-propynal 9 A' 261 193 -68 1.349
C6H6 Benzvalene 10 A1 996 731 -265 1.362
H2CS- thioformaldehyde anion 4 B1 450 -188 -638 -2.388
NaOH sodium hydroxide 3 torsion Π 300 174 -126 1.722
SiF2+ Silicon difluoride cation 2 A1 350 258 -92 1.358
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.261
C2H Ethynyl radical 3 torsion Π 372 270 -102 1.377
C2H+ Ethynyl cation 3 Π 550 811 261 0.678
CH3 Methyl radical 2 torsion A2" 606 423 -183 1.433
CH2OH Hydroxymethyl radical 9 torsion A 234 441 207 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 151 -113 1.746
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.539
HCCN cyanomethylene 5 Π 129 -326 -455 -0.395
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.302
CH2Cl chloromethyl radical 4 B1 402 -184 -586 -2.190
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.292
HClO4 perchloric acid 12 A" 191 133 -58 1.431
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.528
OClO- Chlorine dioxide anion 2 A1 418 314 -104 1.331
N2O4 Dinitrogen tetroxide 9 B2u 265 207 -58 1.281
N2O3 Dinitrogen trioxide 9 torsion A" 63 153 90 0.411
C3O Tricarbon monoxide 5 Π 109 172 63 0.635
AsSe Arsenic monoselenide 1 Σ 280 533 253 0.526
SiC2 Silicon dicarbide 3 B2 196 -68 -264 -2.907
C3 carbon trimer 3 Πu 63 171 107 0.372
B12H12-- Dodecahydrododecaborate(2-) 13 Hg 2475 547 -1928 4.524
S3 Sulfur trimer 2 A1 281 541 260 0.519
SiH2D2 silane-d2 6 B1 2183 1562 -621 1.397
SiH2D2 silane-d2 8 B2 1601 2162 561 0.740
ClOO chloroperoxy radical 2 A' 414 179 -235 2.313
ClOO chloroperoxy radical 3 A' 201 87 -115 2.324
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.281
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.458
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.628
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.667
B4H10 Tetraborane(10) 36 B2 236 339 103 0.696
NH2BHNH2 diaminoborane 12 B1 422 294 -128 1.437
NH2BHNH2 diaminoborane 17 B2 1351 1052 -300 1.285
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 765 -271 1.355
B5H9 pentaborane9 18 B2 600 452 -148 1.328
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
OBrO Bromine dioxide radical 3 B2 849 1862 1014 0.456
OPCl Phosphorus oxychloride 2 A' 308 463 155 0.666
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.754
H2OH2O water dimer 11 A" 108 173 65 0.623
H2OH2O water dimer 12 A" 88 44 -44 1.981
H2POH Phosphinous acid 9 A" 375 232 -143 1.615
C4O4-- squarate dianion 5 B1g 1123 1573 450 0.714
C4O4-- squarate dianion 6 B1g 294 592 298 0.496
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.835
BrO3- Bromate anion 4 E 413 310 -103 1.331
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.389
ZnCH3 Zinc monomethyl 6 E 315 568 253 0.554
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2153 532 0.753
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.492
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.546
ONNO NO dimer 2 A1 239 359 120 0.667
ONNO NO dimer 3 A1 135 312 177 0.432
ONNO NO dimer 4 torsion A2 117 249 132 0.469
ONNO NO dimer 6 B2 429 658 229 0.652
BrONO Bromine nitrite 4 A' 420 303 -117 1.386