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 B3LYPultrafine/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.677
C2H6O2S Dimethyl sulfone 20 B1 262 176 -86 1.487
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.489
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.240
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.237
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.263
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.500
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.758
C3F6 hexafluoropropene 21 A" 60 37 -23 1.634
C4H2 Diacetylene 7 Πg 482 -61 -543 -7.927
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.416
C3H6O Oxetane 18 B1 90 58 -32 1.544
C3H6O Oxetane 23 B2 1228 991 -237 1.239
C3O2 Carbon suboxide 7 Πu 61 -37 -98 -1.658
HCNO fulminic acid 5 torsion Π 224 114 -110 1.968
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.253
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.631
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.325
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 303 -147 1.486
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.343
CFCl2 dichlorofluoromethyl radical 2 A' 747 580 -167 1.289
C2H Ethynyl radical 3 torsion Π 372 -344 -715 -1.081
CH2OH Hydroxymethyl radical 9 torsion A 234 391 157 0.598
HCCN cyanomethylene 5 Π 129 -302 -431 -0.427
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
CH2Cl chloromethyl radical 4 B1 402 202 -200 1.985
BF3+ boron trifluoride cation 5 B2 1791 681 -1110 2.631
F2SO Thionyl Fluoride 4 A' 378 303 -74 1.246
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.301
BCl3+ Boron Trichloride cation 3 E' 1104 794 -309 1.390
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.245
SF5 Sulfur pentafluoride 3 A1 554 446 -108 1.242
SF5 Sulfur pentafluoride 9 E 387 295 -92 1.313
SiC2 Silicon dicarbide 3 B2 196 -154 -351 -1.273
C3 carbon trimer 3 Πu 63 -114 -178 -0.555
C4 Carbon tetramer 4 Πg 323 158 -165 2.039
S3 Sulfur trimer 2 A1 281 563 282 0.499
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.403
SiH2D2 silane-d2 8 B2 1601 2153 552 0.744
HSSSH trisulfane 5 A' 240 190 -50 1.260
H3O+ hydronium cation 2 A1 954 768 -186 1.242
Br3- tribromide anion 2 Σu 214 172 -42 1.247
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.274
B4H10 Tetraborane(10) 11 A1 785 535 -250 1.466
B4H10 Tetraborane(10) 12 A1 559 219 -340 2.547
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.657
B4H10 Tetraborane(10) 36 B2 236 342 106 0.690
Cl3- trichloride anion 2 Σu 327 254 -73 1.290
BH3PH3 borane phosphine 12 E 447 358 -89 1.248
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 452 -148 1.327
B5H9 pentaborane9 22 E 1409 1034 -375 1.363
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.669
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.769
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 12 A" 88 127 39 0.693
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.397
NH2NN+ hydrazoic acid, protonated 6 A' 489 318 -171 1.540
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2226 605 0.728
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.441
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.613
ONNO NO dimer 2 A1 239 394 154 0.608
ONNO NO dimer 3 A1 135 290 155 0.464
ONNO NO dimer 4 torsion A2 117 222 105 0.526
ONNO NO dimer 6 B2 429 699 270 0.614
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.323
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.290