return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.643
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.304
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.391
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.263
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.620
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.315
C2H4+ Ethylene cation 4 torsion Au 84 -441 -525 -0.191
CHONH2 formamide 12 torsion A" 289 92 -197 3.147
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.452
C2F6 hexafluoroethane 4 torsion A1u 68 47 -21 1.449
C3F8 perfluoropropane 13 A2 276 208 -68 1.324
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.321
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.522
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 3011 2740 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.698
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.452
CH2ClCHO chloroacetaldehyde 15 A" 59 175 116 0.337
CHSNH2 thioformamide 12 A" 393 310 -83 1.266
C3F6 hexafluoropropene 21 A" 60 26 -34 2.334
C5H8 Cyclopentene 18 torsion A' 254 151 -103 1.680
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.340
NH2CN cyanamide 5 torsion A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.458
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1022 -369 1.361
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.257
C3H6O Oxetane 18 B1 90 56 -34 1.598
HCNO fulminic acid 5 torsion Π 224 158 -66 1.420
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.673
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -95 -545 -4.754
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.369
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CFCl2 dichlorofluoromethyl radical 2 A' 747 596 -151 1.254
CH3OO methylperoxy radical 12 torsion A" 170 132 -38 1.284
CH3 Methyl radical 2 torsion A2" 606 440 -167 1.380
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 152 -112 1.737
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.578
HCCN cyanomethylene 5 Π 129 -256 -385 -0.503
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
CH2Cl chloromethyl radical 4 B1 402 -86 -488 -4.676
HClO4 perchloric acid 12 A" 191 147 -44 1.303
BF3+ boron trifluoride cation 5 B2 1791 627 -1164 2.857
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.518
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
BCl3+ Boron Trichloride cation 3 E' 1104 810 -294 1.363
N2O3 Dinitrogen trioxide 9 torsion A" 63 147 84 0.427
C3O Tricarbon monoxide 5 Π 109 159 50 0.687
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.696
SiC2 Silicon dicarbide 3 B2 196 66 -131 2.996
C3 carbon trimer 3 Πu 63 117 54 0.541
S3 Sulfur trimer 2 A1 281 585 304 0.480
TiO2 Titanium dioxide 1 A1 959 334 -625 2.873
SiH2D2 silane-d2 6 B1 2183 1547 -636 1.412
SiH2D2 silane-d2 8 B2 1601 2140 539 0.748
ClOO chloroperoxy radical 2 A' 414 287 -127 1.443
ClOO chloroperoxy radical 3 A' 201 131 -70 1.532
B4H10 Tetraborane(10) 10 A1 827 635 -192 1.302
B4H10 Tetraborane(10) 11 A1 785 558 -227 1.406
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.840
B4H10 Tetraborane(10) 19 A2 662 393 -269 1.683
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 766 -270 1.353
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1007 -402 1.399
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 234 -142 1.605
Mg2 Magnesium diatomic 1 Σg 48 86 38 0.559
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
NH2NN+ hydrazoic acid, protonated 6 A' 489 355 -134 1.379
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2249 628 0.721
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.500
SNO Nitrogen oxide sulfide 3 A' 792 495 -298 1.602
ONNO NO dimer 1 A1 1868 410 -1459 4.561
ONNO NO dimer 5 B2 1789 725 -1064 2.469