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 mPW1PW91/6-31G**
Calculated values were scaled by 0.9515.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.297
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.361
CH3CONH2 Acetamide 20 A 259 152 -107 1.700
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.620
C2H4+ Ethylene cation 4 torsion Au 84 -424 -508 -0.199
CHONH2 formamide 12 torsion A" 289 199 -90 1.451
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.444
C2F6 hexafluoroethane 4 torsion A1u 68 47 -21 1.451
C3F8 perfluoropropane 13 A2 276 207 -69 1.331
CH3COOCH3 methyl acetate 27 torsion A" 110 50 -60 2.191
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.550
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.697
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.356
C3F6 hexafluoropropene 21 A" 60 21 -39 2.830
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.812
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.290
C6F6 hexafluorobenzene 7 B2g 719 513 -206 1.403
C4H6O2 2,3-Butanedione 21 torsion Bg 240 94 -146 2.546
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 302 99 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.363
C3H6O Oxetane 18 B1 90 46 -44 1.969
C3O2 Carbon suboxide 7 Πu 61 114 53 0.535
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2408 4.591
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.301
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 49 -401 9.230
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.265
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.328
CH3 Methyl radical 2 torsion A2" 606 446 -161 1.360
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.567
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.602
HCCN cyanomethylene 5 Π 129 -288 -417 -0.448
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.270
CH2Cl chloromethyl radical 4 B1 402 132 -270 3.045
BF3+ boron trifluoride cation 5 B2 1791 686 -1104 2.609
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.614
BCl3+ Boron Trichloride cation 3 E' 1104 794 -310 1.390
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.450
C3O Tricarbon monoxide 5 Π 109 174 65 0.626
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
SiC2 Silicon dicarbide 3 B2 196 148 -48 1.327
C3 carbon trimer 3 Πu 63 142 78 0.447
S3 Sulfur trimer 2 A1 281 578 297 0.487
TiO2 Titanium dioxide 1 A1 959 340 -619 2.823
SiH2D2 silane-d2 6 B1 2183 1559 -624 1.400
SiH2D2 silane-d2 8 B2 1601 2158 557 0.742
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH2 Zinc hydride 3 Πu 633 479 -153 1.320
ClOO chloroperoxy radical 2 A' 414 278 -136 1.488
ClOO chloroperoxy radical 3 A' 201 121 -80 1.661
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 564 -221 1.392
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.820
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.650
B4H10 Tetraborane(10) 36 B2 236 343 107 0.689
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 470 -130 1.278
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.682
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 8 A' 103 148 45 0.694
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 254 -122 1.479
Mg2 Magnesium diatomic 1 Σg 48 86 38 0.557
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NH2NN+ hydrazoic acid, protonated 6 A' 489 104 -385 4.698
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2238 617 0.724
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.497
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.601
ONNO NO dimer 1 A1 1868 398 -1471 4.698
ONNO NO dimer 5 B2 1789 720 -1069 2.486
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.134