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 PBEPBE/6-31G(2df,p)
Calculated values were scaled by 0.9897.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.295
C4H10O Ethoxy ethane 20 A2 137 111 -26 1.239
CH3CONH2 Acetamide 20 A 259 209 -50 1.241
CH3COOH Acetic acid 18 torsion A" 93 58 -35 1.594
CH3OH Methyl alcohol 12 torsion A" 200 322 122 0.622
C2H6O2S Dimethyl sulfone 13 A2 326 268 -58 1.217
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H4+ Ethylene cation 4 torsion Au 84 -620 -704 -0.136
C2H2 Acetylene 4 Πg 612 477 -135 1.282
CHONH2 formamide 12 torsion A" 289 124 -165 2.330
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.501
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.277
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.358
C3F8 perfluoropropane 13 A2 276 206 -70 1.343
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.240
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.537
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 3021 2750 0.090
C3H6O 2-Propen-1-ol 22 A 377 310 -68 1.218
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.656
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.507
CH2ClCHO chloroacetaldehyde 15 A" 59 182 123 0.323
CH3OCHO methyl formate 18 torsion A" 130 93 -37 1.394
CHSNH2 thioformamide 12 A" 393 322 -71 1.221
C3F6 hexafluoropropene 13 A' 289 236 -53 1.225
C3F6 hexafluoropropene 21 A" 60 21 -39 2.811
C5H8 Cyclopentene 18 torsion A' 254 134 -120 1.899
C2H4O3 trioxolane124 21 B 193 154 -39 1.254
C4H4N2 Pyridazine 13 A2 421 343 -78 1.226
C2H2N4 sym-tetrazine 18 B3u 254 103 -151 2.472
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.297
C6F6 hexafluorobenzene 7 B2g 719 499 -220 1.440
NH2CN cyanamide 5 torsion A' 408 590 182 0.692
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.232
C4H6O2 2,3-Butanedione 13 Au 1111 896 -215 1.241
C4H6O2 2,3-Butanedione 21 torsion Bg 240 91 -149 2.628
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.371
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.666
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.747
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.234
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.277
C3H6O Oxetane 12 A2 986 801 -185 1.230
C3H6O Oxetane 18 B1 90 33 -56 2.694
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3O2 Carbon suboxide 7 Πu 61 88 27 0.690
HCNO fulminic acid 5 torsion Π 224 -277 -501 -0.809
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.395
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.672
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.283
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.234
CH3ONO Methyl nitrite 15 torsion A" 186 142 -44 1.309
C6H6 Benzvalene 10 A1 996 742 -254 1.343
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.631
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 139 -31 1.221
H2CS- thioformaldehyde anion 4 B1 450 -153 -603 -2.944
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.364
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.698
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.309
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.374
CH3 Methyl radical 2 torsion A2" 606 466 -140 1.300
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.535
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 158 -106 1.675
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.421
HCCN cyanomethylene 5 Π 129 -248 -377 -0.521
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.269
CH2Cl chloromethyl radical 4 B1 402 113 -289 3.571
HClO4 perchloric acid 12 A" 191 134 -57 1.423
BF3+ boron trifluoride cation 5 B2 1791 1143 -648 1.567
GaF3 Gallium trifluoride 4 E' 192 101 -91 1.896
BeBr2 Beryllium bromide 3 Πu 207 296 89 0.698
CaF2 Calcium difluoride 2 A1 120 93 -27 1.284
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.234
OClO- Chlorine dioxide anion 2 A1 418 334 -84 1.252
BCl3+ Boron Trichloride cation 3 E' 1104 848 -256 1.301
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.405
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
SF5 Sulfur pentafluoride 9 E 387 317 -71 1.223
AsSe Arsenic monoselenide 1 Σ 280 429 149 0.652
C3 carbon trimer 3 Πu 63 98 34 0.649
C4 Carbon tetramer 4 Πg 323 199 -124 1.624
ClOOCl Dichlorine dioxide 1 A 750 1112 362 0.675
S3 Sulfur trimer 2 A1 281 577 296 0.487
HSSSH trisulfane 5 A' 240 195 -45 1.228
N(SiH3)3 trisilylamine 18 E' 190 155 -35 1.228
ZnH2 Zinc hydride 3 Πu 633 349 -284 1.813
NH4 Ammonium radical 2 E 1581 1264 -317 1.251
ClOO chloroperoxy radical 3 A' 201 294 92 0.686
B4H10 Tetraborane(10) 7 A1 1145 933 -212 1.227
B4H10 Tetraborane(10) 10 A1 827 637 -190 1.298
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 193 -366 2.898
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.655
BH3PH3 borane phosphine 12 E 447 359 -88 1.244
B2H6 Diborane 14 B2u 369 296 -73 1.245
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 772 -264 1.342
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1018 -391 1.384
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.644
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.729
H2POH Phosphinous acid 9 A" 375 243 -132 1.542
Mg2 Magnesium diatomic 1 Σg 48 107 59 0.447
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.386
ZnCH3 Zinc monomethyl 6 E 315 575 260 0.548
NH2NN+ hydrazoic acid, protonated 6 A' 489 314 -175 1.557
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
C2H3NO Nitrosoethylene 11 A' 490 320 -170 1.530
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.598
ONNO NO dimer 2 A1 239 391 151 0.613
ONNO NO dimer 3 A1 135 297 162 0.453
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 671 242 0.639
AlNC Aluminum isocyanide 3 Π 100 53 -47 1.876
ClONO chlorine nitrite 4 A' 406 305 -101 1.331
ClONO chlorine nitrite 5 A' 270 163 -107 1.658
ZnCN Zinc monocyanide 3 Π 212 104 -108 2.042
HSO3 Hydroxysulfonyl radical 3 A 1296 1064 -232 1.218