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 PBE1PBE/6-31G*
Calculated values were scaled by 0.9503.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.297
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.350
CH3CONH2 Acetamide 20 A 259 130 -129 1.995
CH3COOH Acetic acid 18 torsion A" 93 73 -20 1.279
CH3OH Methyl alcohol 12 torsion A" 200 332 132 0.602
C2H4+ Ethylene cation 4 torsion Au 84 -412 -496 -0.204
CHONH2 formamide 12 torsion A" 289 142 -147 2.036
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.447
C2F6 hexafluoroethane 4 torsion A1u 68 45 -23 1.501
C3F8 perfluoropropane 13 A2 276 206 -70 1.338
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -24 -111 -3.639
CH3COOCH3 methyl acetate 27 torsion A" 110 48 -62 2.316
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.549
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2992 2721 0.091
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.678
C3F6 hexafluoropropene 21 A" 60 22 -38 2.760
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.775
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.294
C6F6 hexafluorobenzene 7 B2g 719 511 -208 1.407
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.290
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.394
C3H6O Oxetane 18 B1 90 38 -52 2.378
C3O2 Carbon suboxide 7 Πu 61 111 50 0.548
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2409 4.599
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
C6H6 Benzvalene 10 A1 996 744 -252 1.339
H2CS- thioformaldehyde anion 4 B1 450 -79 -529 -5.716
NaOH sodium hydroxide 3 torsion Π 300 -142 -442 -2.111
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.335
CH3 Methyl radical 2 torsion A2" 606 435 -171 1.393
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.633
HCCN cyanomethylene 5 Π 129 -292 -421 -0.442
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
CH2Cl chloromethyl radical 4 B1 402 107 -295 3.755
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
BF3+ boron trifluoride cation 5 B2 1791 696 -1095 2.574
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.614
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.383
N2O3 Dinitrogen trioxide 9 torsion A" 63 141 78 0.448
C3O Tricarbon monoxide 5 Π 109 171 62 0.638
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
C3 carbon trimer 3 Πu 63 133 69 0.478
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2163 562 0.740
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
ClOO chloroperoxy radical 2 A' 414 286 -128 1.446
ClOO chloroperoxy radical 3 A' 201 125 -76 1.611
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.275
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.811
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.677
B4H10 Tetraborane(10) 36 B2 236 338 102 0.699
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 475 -125 1.264
B5H9 pentaborane9 22 E 1409 1043 -366 1.351
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.633
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.683
H2OH2O water dimer 7 A' 143 225 82 0.637
H2OH2O water dimer 11 A" 108 167 59 0.646
H2OH2O water dimer 12 A" 88 41 -47 2.161
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 88 40 0.542
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
ZnCH3 Zinc monomethyl 6 E 315 591 276 0.533
NH2NN+ hydrazoic acid, protonated 6 A' 489 270 -219 1.814
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2235 614 0.725
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.496
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.600
ONNO NO dimer 2 A1 239 396 157 0.604
ONNO NO dimer 3 A1 135 320 186 0.420
ONNO NO dimer 4 torsion A2 117 231 114 0.506
ONNO NO dimer 6 B2 429 720 291 0.596
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.301