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 B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.333
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.333
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.259
CH3CONH2 Acetamide 20 A 259 98 -161 2.642
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.641
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.321
C2H4+ Ethylene cation 4 torsion Au 84 -480 -564 -0.175
CHONH2 formamide 12 torsion A" 289 173 -115 1.665
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.413
C2F6 hexafluoroethane 4 torsion A1u 68 49 -19 1.376
C3F8 perfluoropropane 13 A2 276 198 -78 1.397
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 26 torsion A" 136 73 -63 1.870
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.320
CH3CH2CH2CH3 Butane 5 Ag 1442 401 -1041 3.598
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 3011 2740 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.487
CH2ClCHO chloroacetaldehyde 15 A" 59 175 116 0.338
C3F6 hexafluoropropene 13 A' 289 229 -60 1.260
C3F6 hexafluoropropene 21 A" 60 26 -34 2.350
CH3CH2CHO Propanal 24 torsion A" 135 96 -39 1.400
C5H8 Cyclopentene 18 torsion A' 254 145 -109 1.748
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.327
C6F6 hexafluorobenzene 7 B2g 719 549 -170 1.310
C4H6O2 2,3-Butanedione 21 torsion Bg 240 134 -106 1.794
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.367
C6H4 Benzyne 24 B2 472 334 -138 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.198
C3H6O Oxetane 18 B1 90 30 -60 3.031
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.342
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2404 4.565
C5H8 1,4-Pentadiene 16 A 137 280 143 0.490
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.280
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 93 -24 1.258
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -126 -576 -3.563
NaOH sodium hydroxide 3 torsion Π 300 139 -161 2.159
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.312
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 168 -47 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.279
CH3 Methyl radical 2 torsion A2" 606 428 -178 1.416
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.799
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.632
HCCN cyanomethylene 5 Π 129 -186 -315 -0.692
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 28 -374 14.243
HNC+ hydrogen isocyanide cation 2 Σ 2195 -8861 -11056 -0.248
HNC+ hydrogen isocyanide cation 3 Π 578 -7983 -8560 -0.072
BF3+ boron trifluoride cation 5 B2 1791 716 -1074 2.500
GaF3 Gallium trifluoride 4 E' 192 109 -83 1.762
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.393
N2O3 Dinitrogen trioxide 9 torsion A" 63 149 86 0.423
AsSe Arsenic monoselenide 1 Σ 280 442 162 0.634
Li2O dilithium oxide 3 Πu 112 162 50 0.691
C3 carbon trimer 3 Πu 63 122 59 0.520
S3 Sulfur trimer 2 A1 281 603 322 0.466
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
N(SiH3)3 trisilylamine 18 E' 190 141 -49 1.346
ZnH2 Zinc hydride 3 Πu 633 393 -240 1.611
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.289
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.373
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.746
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.720
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
BH3PH3 borane phosphine 12 E 447 357 -90 1.253
B5H9 pentaborane9 13 B1 240 584 344 0.411
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 470 -130 1.277
B5H9 pentaborane9 22 E 1409 1026 -383 1.374
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.624
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.652
H2OH2O water dimer 11 A" 108 162 54 0.666
H2OH2O water dimer 12 A" 88 57 -31 1.531
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 48 74 26 0.646
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
ZnCH3 Zinc monomethyl 6 E 315 565 250 0.557
NH2NN+ hydrazoic acid, protonated 6 A' 489 291 -198 1.680
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2252 631 0.720
C2H3NO Nitrosoethylene 11 A' 490 321 -169 1.525
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.622
ONNO NO dimer 2 A1 239 398 159 0.601
ONNO NO dimer 3 A1 135 325 191 0.413
ONNO NO dimer 4 torsion A2 117 234 117 0.499
ONNO NO dimer 6 B2 429 724 295 0.593
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.317
ZnCN Zinc monocyanide 3 Π 212 133 -79 1.591