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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 B3LYPultrafine/aug-cc-pVTZ
Calculated values were scaled by 0.9675.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.622
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.289
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.412
CH3CONH2 Acetamide 20 A 259 195 -64 1.328
CH3COOH Acetic acid 18 torsion A" 93 67 -26 1.384
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.326
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.427
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.287
C3F8 perfluoropropane 13 A2 276 218 -58 1.267
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -12 -99 -7.553
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.575
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.252
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 106 -27 1.252
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.514
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 30 Bu 1461 2921 1460 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.723
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.523
C5H12 Pentane 23 A2 131 104 -27 1.258
C3F6 hexafluoropropene 21 A" 60 38 -22 1.582
C5H8 Cyclopentene 18 torsion A' 254 132 -122 1.926
C4H6O2 2,3-Butanedione 21 torsion Bg 240 110 -130 2.183
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 985 -406 1.412
C3H6O Oxetane 18 B1 90 50 -40 1.791
C3H6O Oxetane 23 B2 1228 989 -239 1.241
CH3OC2H5 Ethane, methoxy- 29 A" 248 199 -49 1.243
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.635
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C5H8 1,4-Pentadiene 33 torsion B 331 99 -232 3.331
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.313
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 291 -159 1.547
C4H6O Cyclobutanone 12 A2 1163 917 -246 1.268
C4H6O Cyclobutanone 13 A2 909 602 -307 1.509
C4H6O Cyclobutanone 20 B1 63 9 -54 6.719
NaOH sodium hydroxide 3 torsion Π 300 149 -151 2.015
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.283
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.678
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
CFCl2 dichlorofluoromethyl radical 2 A' 747 566 -181 1.319
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.321
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.390
CH2OH Hydroxymethyl radical 9 torsion A 234 395 161 0.593
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 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 358 103 -255 3.487
HCCN cyanomethylene 5 Π 129 -216 -345 -0.596
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.257
CH2Cl chloromethyl radical 4 B1 402 189 -213 2.123
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
HClO4 perchloric acid 12 A" 191 150 -41 1.271
BF3+ boron trifluoride cation 5 B2 1791 734 -1057 2.440
SF4 Sulfur tetrafluoride 2 A1 558 829 271 0.673
SF4 Sulfur tetrafluoride 4 A1 228 517 289 0.441
BCl3+ Boron Trichloride cation 3 E' 1104 780 -323 1.414
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.475
SiC2 Silicon dicarbide 3 B2 196 92 -104 2.129
C3 carbon trimer 3 Πu 63 99 36 0.640
Br3- tribromide anion 2 Σu 214 170 -44 1.261
GeF Germanium monofluoride 1 Σ 809 617 -192 1.312
ClOO chloroperoxy radical 2 A' 414 310 -104 1.335
ClOO chloroperoxy radical 3 A' 201 109 -92 1.841
B4H10 Tetraborane(10) 10 A1 827 657 -170 1.259
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.455
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.583
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.616
B4H10 Tetraborane(10) 36 B2 236 353 117 0.668
Cl3- trichloride anion 2 Σu 327 245 -82 1.332
B5H9 pentaborane9 13 B1 240 598 358 0.402
B5H9 pentaborane9 16 B2 1036 782 -254 1.324
B5H9 pentaborane9 18 B2 600 458 -142 1.311
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.663
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.711
F3- trifluoride anion 2 Σu 550 433 -117 1.271
H2POH Phosphinous acid 9 A" 375 251 -124 1.494
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
ZnCH3 Zinc monomethyl 6 E 315 580 265 0.543
NH2NN+ hydrazoic acid, protonated 6 A' 489 338 -151 1.447
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2224 603 0.729
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.431
SNO Nitrogen oxide sulfide 3 A' 792 493 -299 1.607
ONNO NO dimer 2 A1 239 396 156 0.605
ONNO NO dimer 3 A1 135 284 150 0.474
ONNO NO dimer 4 torsion A2 117 224 107 0.521
ONNO NO dimer 6 B2 429 700 270 0.613