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/6-31G*
Calculated values were scaled by 0.9603.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.291
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
CH3CONH2 Acetamide 20 A 259 129 -130 2.006
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.605
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
C2H4+ Ethylene cation 4 torsion Au 84 -419 -503 -0.201
CHONH2 formamide 12 torsion A" 289 82 -206 3.511
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.522
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.265
C2F6 hexafluoroethane 4 torsion A1u 68 45 -23 1.511
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 torsion A" 110 50 -60 2.200
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.539
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2987 2716 0.091
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.669
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.599
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.368
CHSNH2 thioformamide 12 A" 393 314 -79 1.254
C3F6 hexafluoropropene 21 A" 60 20 -40 3.015
C5H8 Cyclopentene 18 torsion A' 254 134 -120 1.895
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.282
C6F6 hexafluorobenzene 7 B2g 719 501 -218 1.435
NH2CN cyanamide 5 torsion A' 408 585 177 0.697
C4H6O2 2,3-Butanedione 21 torsion Bg 240 109 -131 2.199
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1002 -389 1.388
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 785 -199 1.253
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.498
C3H6O Oxetane 18 B1 90 62 -27 1.438
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2410 4.607
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
C6H6 Benzvalene 10 A1 996 742 -254 1.343
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.390
H2CS- thioformaldehyde anion 4 B1 450 -166 -616 -2.706
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.304
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.269
CH3 Methyl radical 2 torsion A2" 606 435 -171 1.394
CH2OH Hydroxymethyl radical 9 torsion A 234 433 199 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.757
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.568
HCCN cyanomethylene 5 Π 129 -279 -408 -0.462
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
CH2Cl chloromethyl radical 4 B1 402 -98 -500 -4.088
HClO4 perchloric acid 12 A" 191 151 -40 1.268
BF3+ boron trifluoride cation 5 B2 1791 746 -1045 2.401
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.254
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.257
BeBr2 Beryllium bromide 3 Πu 207 341 134 0.606
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.289
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.394
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3O Tricarbon monoxide 5 Π 109 189 80 0.578
SiC2 Silicon dicarbide 3 B2 196 68 -128 2.892
C3 carbon trimer 3 Πu 63 178 114 0.357
S3 Sulfur trimer 2 A1 281 555 274 0.507
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 300 -83 1.275
Fe(CO)5 Iron pentacarbonyl 13 E' 474 377 -98 1.259
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.246
SiH2D2 silane-d2 6 B1 2183 1571 -612 1.389
SiH2D2 silane-d2 8 B2 1601 2174 573 0.736
ZnH2 Zinc hydride 3 Πu 633 499 -133 1.267
ClOO chloroperoxy radical 2 A' 414 300 -114 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.657
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.457
B4H10 Tetraborane(10) 12 A1 559 203 -356 2.749
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.657
B4H10 Tetraborane(10) 36 B2 236 343 107 0.689
B5H9 pentaborane9 13 B1 240 607 367 0.396
B5H9 pentaborane9 16 B2 1036 775 -261 1.337
B5H9 pentaborane9 18 B2 600 459 -141 1.308
B5H9 pentaborane9 22 E 1409 1068 -341 1.319
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.663
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.739
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 224 81 0.639
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 -65 -153 -1.348
H2POH Phosphinous acid 9 A" 375 241 -134 1.556
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.403
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531
NH2NN+ hydrazoic acid, protonated 6 A' 489 311 -178 1.573
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2224 603 0.729
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.470
SNO Nitrogen oxide sulfide 3 A' 792 490 -303 1.618
ONNO NO dimer 2 A1 239 390 151 0.614
ONNO NO dimer 3 A1 135 303 169 0.443
ONNO NO dimer 4 torsion A2 117 233 116 0.503
ONNO NO dimer 6 B2 429 692 263 0.620
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.288