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 B3PW91/TZVP
Calculated values were scaled by 0.9643.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.282
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.515
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.250
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.524
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.656
C3F6 hexafluoropropene 21 A" 60 33 -27 1.839
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1002 -389 1.388
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.616
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 745 -251 1.338
H2CS- thioformaldehyde anion 4 B1 450 216 -234 2.079
CaO Calcium monoxide 1 Σ 723 549 -173 1.315
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.332
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.280
CH2OH Hydroxymethyl radical 9 torsion A 234 395 161 0.592
HCCN cyanomethylene 5 Π 129 -263 -392 -0.490
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.961
BF3+ boron trifluoride cation 5 B2 1791 759 -1032 2.360
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.502
OClO- Chlorine dioxide anion 2 A1 418 331 -87 1.264
BCl3+ Boron Trichloride cation 3 E' 1104 800 -304 1.380
Li2O dilithium oxide 3 Πu 112 88 -23 1.264
SiC2 Silicon dicarbide 3 B2 196 113 -84 1.745
C3 carbon trimer 3 Πu 63 100 36 0.636
S3 Sulfur trimer 2 A1 281 573 292 0.490
TiO2 Titanium dioxide 1 A1 959 335 -624 2.859
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.404
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
H3O+ hydronium cation 2 A1 954 739 -215 1.291
GeF Germanium monofluoride 1 Σ 809 620 -189 1.306
B4H10 Tetraborane(10) 10 A1 827 648 -179 1.276
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.393
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.791
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.643
B4H10 Tetraborane(10) 36 B2 236 343 107 0.688
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 471 -129 1.275
B5H9 pentaborane9 22 E 1409 1033 -376 1.364
CaS Calcium sulfide 1 Σ 459 354 -105 1.297
OPCl Phosphorus oxychloride 2 A' 308 474 166 0.650
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.694
H2POH Phosphinous acid 9 A" 375 245 -130 1.530
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
NH2NN+ hydrazoic acid, protonated 6 A' 489 54 -435 9.012
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.456
SNO Nitrogen oxide sulfide 3 A' 792 501 -291 1.582
ONNO NO dimer 1 A1 1868 394 -1474 4.737
ONNO NO dimer 5 B2 1789 704 -1085 2.542
ClONO chlorine nitrite 5 A' 270 213 -57 1.268