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 B3LYP/6-31+G**
Calculated values were scaled by 0.9642.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.284
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.363
CH3COOH Acetic acid 18 torsion A" 93 66 -27 1.415
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.664
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.270
C2H4+ Ethylene cation 4 torsion Au 84 -455 -539 -0.185
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.523
CH3COCl Acetyl Chloride 15 torsion A" 166 123 -43 1.345
C3F8 perfluoropropane 13 A2 276 215 -61 1.284
CH3COOCH3 methyl acetate 27 torsion A" 110 27 -83 4.034
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.326
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 810 -341 1.421
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
CH2ClCHO chloroacetaldehyde 15 A" 59 159 100 0.371
C3F6 hexafluoropropene 21 A" 60 23 -37 2.610
C4H6O2 2,3-Butanedione 21 torsion Bg 240 107 -133 2.253
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 981 -410 1.418
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.676
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.259
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C3H6O Oxetane 18 B1 90 44 -46 2.039
C3O2 Carbon suboxide 7 Πu 61 167 106 0.366
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2406 4.579
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
HCCBr bromoacetylene 5 Π 295 450 155 0.656
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 273 -177 1.646
C4H6O Cyclobutanone 12 A2 1163 916 -247 1.270
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
C4H6O Cyclobutanone 20 B1 63 12 -51 5.447
NaOH sodium hydroxide 3 torsion Π 300 230 -70 1.306
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.297
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.324
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.275
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.568
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.534
HCCN cyanomethylene 5 Π 129 -240 -369 -0.538
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.270
CH2Cl chloromethyl radical 4 B1 402 174 -228 2.310
BF3+ boron trifluoride cation 5 B2 1791 725 -1066 2.469
BeBr2 Beryllium bromide 3 Πu 207 304 97 0.682
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.308
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.394
N2O3 Dinitrogen trioxide 9 torsion A" 63 131 68 0.479
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.291
C3O Tricarbon monoxide 5 Π 109 201 92 0.543
SiC2 Silicon dicarbide 3 B2 196 -112 -309 -1.749
C3 carbon trimer 3 Πu 63 179 116 0.354
S3 Sulfur trimer 2 A1 281 554 273 0.507
HSSSH trisulfane 5 A' 240 192 -48 1.250
H3O+ hydronium cation 2 A1 954 738 -216 1.293
GeF Germanium monofluoride 1 Σ 809 642 -167 1.261
ClOO chloroperoxy radical 2 A' 414 289 -124 1.430
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.453
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.695
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.623
B4H10 Tetraborane(10) 36 B2 236 352 116 0.671
Cl3- trichloride anion 2 Σu 327 254 -73 1.287
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1057 -352 1.333
OPCl Phosphorus oxychloride 2 A' 308 461 153 0.668
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.736
H2OH2O water dimer 8 A' 103 164 61 0.628
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 12 A" 88 137 49 0.641
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.397
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
NH2NN+ hydrazoic acid, protonated 6 A' 489 174 -315 2.802
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2220 599 0.730
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 239 388 148 0.618
ONNO NO dimer 3 A1 135 284 150 0.473
ONNO NO dimer 4 torsion A2 117 217 100 0.539
ONNO NO dimer 6 B2 429 690 261 0.622
AlNC Aluminum isocyanide 3 Π 100 162 62 0.617
ClONO chlorine nitrite 5 A' 270 216 -54 1.248
ZnCH2 Zinc methylene 2 A1 1342 2980 1639 0.450
ZnCH2 Zinc methylene 3 A1 514 1268 754 0.405