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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/cc-pVTZ
Calculated values were scaled by 0.9667.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.619
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.356
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.271
C2H3NO3 Oxamic acid 3 A' 2600 3467 867 0.750
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.261
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.256
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.612
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.635
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.315
H2CS- thioformaldehyde anion 4 B1 450 179 -271 2.508
C3H6O Oxetane 18 B1 90 65 -25 1.381
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.284
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 992 -399 1.402
C2H Ethynyl radical 3 torsion Π 372 295 -76 1.258
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.348
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.573
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C5H8 Cyclopentene 18 torsion A' 254 130 -124 1.950
C3F6 hexafluoropropene 21 A" 60 36 -24 1.655
C5H12 Pentane 23 A2 131 104 -27 1.255
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 30 Bu 1461 2920 1459 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.248
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.242
CH3COOCH3 methyl acetate 27 torsion A" 110 48 -62 2.282
CH3COCH2CH3 2-Butanone 33 torsion A" 87 19 -68 4.462
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.462
CHONH2 formamide 12 torsion A" 289 199 -90 1.450
CH3OH Methyl alcohol 12 torsion A" 200 291 91 0.688
CH3CONH2 Acetamide 20 A 259 151 -108 1.719
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.294
C4H10O Ethoxy ethane 20 A2 137 96 -41 1.432
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.244
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 744 -252 1.339
C4H6O Cyclobutanone 12 A2 1163 916 -247 1.270
C4H6O Cyclobutanone 13 A2 909 603 -306 1.509
C4H6O Cyclobutanone 20 B1 63 13 -50 4.793
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
CFCl2 dichlorofluoromethyl radical 2 A' 747 568 -179 1.316
C4H9N Cyclobutylamine 21 A' 174 132 -42 1.316
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 155 -109 1.703
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.489
HCCN cyanomethylene 5 Π 129 -214 -343 -0.601
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.263
CH2Cl chloromethyl radical 4 B1 402 181 -221 2.216
BF3+ boron trifluoride cation 5 B2 1791 735 -1056 2.437
CaBr2 Calcium dibromide 3 Πu 72 23 -49 3.155
BCl3+ Boron Trichloride cation 3 E' 1104 782 -322 1.411
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.456
SiC2 Silicon dicarbide 3 B2 196 98 -98 1.997
S3 Sulfur trimer 2 A1 281 571 290 0.492
Br3- tribromide anion 2 Σu 214 171 -43 1.248
GeF Germanium monofluoride 1 Σ 809 630 -179 1.284
Cl3- trichloride anion 2 Σu 327 254 -73 1.287
OPCl Phosphorus oxychloride 2 A' 308 466 158 0.660
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.708
NH2NN+ hydrazoic acid, protonated 6 A' 489 315 -174 1.554
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.612
ONNO NO dimer 2 A1 239 393 154 0.609
ONNO NO dimer 3 A1 135 295 160 0.457
ONNO NO dimer 4 torsion A2 117 235 118 0.498
ONNO NO dimer 6 B2 429 698 269 0.615
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.440
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2227 606 0.728
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
H2POH Phosphinous acid 9 A" 375 254 -122 1.480
B5H9 pentaborane9 13 B1 240 598 358 0.402
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 457 -143 1.312
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
B4H10 Tetraborane(10) 10 A1 827 657 -170 1.259
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.456
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.586
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.617
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.395
SiH2D2 silane-d2 8 B2 1601 2165 564 0.740
C3 carbon trimer 3 Πu 63 102 39 0.621