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 LSDA/cc-pVTZ
Calculated values were scaled by 0.9891.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.279
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.241
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.470
CH3CH2CH2CH3 Butane 8 Ag 1151 830 -321 1.386
CH3CH2CH2CH3 Butane 36 Bu 271 3014 2743 0.090
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.598
C3F6 hexafluoropropene 21 A" 60 36 -24 1.673
C4H6O2 2,3-Butanedione 13 Au 1111 878 -233 1.266
C4H6O2 2,3-Butanedione 16 torsion Au 48 31 -17 1.544
C4H6O2 2,3-Butanedione 21 torsion Bg 240 80 -160 3.018
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1042 -349 1.335
C5H12 Propane, 2,2-dimethyl- 12 T1 203 324 121 0.626
C2H3NO3 Oxamic acid 3 A' 2600 3432 832 0.758
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.003
C3H6O Oxetane 12 A2 986 799 -187 1.235
C3H6O Oxetane 18 B1 90 -70 -160 -1.288
HCNO fulminic acid 5 torsion Π 224 -47 -271 -4.738
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 647 -2432 4.762
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.310
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 87 -30 1.348
C6H6 Benzvalene 10 A1 996 746 -250 1.334
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.234
H2CS- thioformaldehyde anion 4 B1 450 258 -192 1.745
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.320
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C2H Ethynyl radical 3 torsion Π 372 268 -104 1.388
CH3OO methylperoxy radical 12 torsion A" 170 117 -53 1.447
CH2OH Hydroxymethyl radical 9 torsion A 234 348 114 0.672
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.293
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 161 -103 1.636
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.420
HCCN cyanomethylene 5 Π 129 -72 -201 -1.782
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
CH2Cl chloromethyl radical 4 B1 402 313 -89 1.285
HClO4 perchloric acid 12 A" 191 152 -39 1.255
BF3+ boron trifluoride cation 5 B2 1791 1225 -566 1.462
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.225
N2O3 Dinitrogen trioxide 9 torsion A" 63 147 84 0.429
C3 carbon trimer 3 Πu 63 -88 -151 -0.723
S3 Sulfur trimer 2 A1 281 593 312 0.474
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.235
HSSSH trisulfane 5 A' 240 198 -42 1.215
H3O+ hydronium cation 2 A1 954 729 -225 1.309
C2H4O4 Formic acid dimer 2 Ag 2949 1964 -985 1.501
C2H4O4 Formic acid dimer 18 Bu 2939 2167 -772 1.356
C2H4O4 Formic acid dimer 24 Bu 268 458 190 0.585
ClOO chloroperoxy radical 3 A' 201 323 122 0.623
B4H10 Tetraborane(10) 7 A1 1145 937 -208 1.223
B4H10 Tetraborane(10) 10 A1 827 639 -188 1.293
B4H10 Tetraborane(10) 11 A1 785 613 -172 1.280
B4H10 Tetraborane(10) 12 A1 559 193 -366 2.902
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.633
B2H6 Diborane 14 B2u 369 267 -101 1.380
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 772 -264 1.342
B5H9 pentaborane9 18 B2 600 494 -106 1.215
B5H9 pentaborane9 22 E 1409 1001 -408 1.407
H2OH2O water dimer 6 A' 311 471 160 0.661
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 10 A" 523 775 252 0.675
H2OH2O water dimer 11 A" 108 180 72 0.600
H2OH2O water dimer 12 A" 88 50 -38 1.753
H2POH Phosphinous acid 9 A" 375 258 -118 1.456
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.402
ClONO chlorine nitrite 5 A' 270 185 -85 1.461
ZnCN Zinc monocyanide 3 Π 212 166 -46 1.279