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**
Calculated values were scaled by 0.9863.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
CH3COOH Acetic acid 18 torsion A" 93 63 -30 1.477
CH3COCl Acetyl Chloride 15 torsion A" 166 126 -40 1.314
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.232
CH3OCHO methyl formate 18 torsion A" 130 97 -33 1.336
CH2ClCHO chloroacetaldehyde 15 A" 59 176 117 0.336
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 3019 2748 0.090
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
C4H4N2 Pyridazine 13 A2 421 340 -81 1.236
CF3CHF2 pentafluoroethane 18 torsion A" 75 55 -20 1.355
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
C3F8 perfluoropropane 13 A2 276 205 -71 1.346
C2F6 hexafluoroethane 4 torsion A1u 68 43 -25 1.586
C5H12 Propane, 2,2-dimethyl- 12 T1 203 312 109 0.652
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.580
CHONH2 formamide 12 torsion A" 289 151 -138 1.909
C2H2 Acetylene 4 Πg 612 481 -131 1.273
HCCCl Chloroacetylene 5 Π 326 266 -60 1.227
C2H4+ Ethylene cation 4 torsion Au 84 -610 -694 -0.138
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.248
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.263
CH3OH Methyl alcohol 12 torsion A" 200 334 134 0.600
CH3CONH2 Acetamide 20 A 259 75 -183 3.428
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.290
C4H10O Ethoxy ethane 20 A2 137 107 -30 1.285
C4H10O Ethoxy ethane 28 B1 126 104 -22 1.217
H2CS- thioformaldehyde anion 4 B1 450 -128 -578 -3.510
CHSNH2 thioformamide 12 A" 393 321 -72 1.224
C2F4 Tetrafluoroethylene 7 B2g 508 414 -94 1.227
C3F6 hexafluoropropene 13 A' 289 236 -53 1.227
C3F6 hexafluoropropene 21 A" 60 15 -45 4.070
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.219
LiOH lithium hydroxide 3 Π 257 205 -51 1.250
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.818
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.297
FCO+ Carbonyl fluoride cation 3 Π 650 523 -127 1.244
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.310
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
CH3 Methyl radical 2 torsion A2" 606 459 -147 1.320
C2H2N4 sym-tetrazine 5 Au 335 269 -66 1.244
C2H2N4 sym-tetrazine 18 B3u 254 109 -145 2.328
C6F6 hexafluorobenzene 7 B2g 719 466 -253 1.542
HCCN cyanomethylene 5 Π 129 -292 -421 -0.441
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 899 -212 1.236
C4H6O2 2,3-Butanedione 21 torsion Bg 240 87 -153 2.751
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 774 -210 1.272
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.286
C3H6O Oxetane 12 A2 986 809 -177 1.218
C3H6O Oxetane 18 B1 90 -14 -104 -6.504
C3O2 Carbon suboxide 7 Πu 61 124 63 0.493
HCNO fulminic acid 5 torsion Π 224 -217 -441 -1.032
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.696
CH2Cl chloromethyl radical 4 B1 402 135 -267 2.986
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.287
CH3ONO Methyl nitrite 15 torsion A" 186 136 -50 1.365
C6H6 Benzvalene 10 A1 996 741 -255 1.344
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 251 -86 1.343
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
CH2OH Hydroxymethyl radical 9 torsion A 234 436 202 0.536
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 157 -107 1.676
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.421
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.651
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.266
BF3+ boron trifluoride cation 5 B2 1791 1132 -658 1.581
SOCl2 thionyl chloride 4 A' 194 158 -36 1.228
HClO4 perchloric acid 12 A" 191 132 -59 1.449
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.241
F2SO Thionyl Fluoride 4 A' 378 306 -71 1.233
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.335
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.598
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.234
BrF5 bromine pentafluoride 8 E 415 340 -75 1.219
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.243
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.244
NCl3 nitrogen trichloride 3 E 642 513 -129 1.251
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.299
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
BCl3+ Boron Trichloride cation 3 E' 1104 853 -251 1.294
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.410
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.449
SF5 Sulfur pentafluoride 3 A1 554 440 -113 1.257
SF5 Sulfur pentafluoride 8 E 525 430 -94 1.219
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.309
C3O Tricarbon monoxide 5 Π 109 178 69 0.614
C3 carbon trimer 3 Πu 63 110 46 0.579
C4 Carbon tetramer 4 Πg 323 211 -112 1.531
ClOOCl Dichlorine dioxide 1 A 750 1161 411 0.646
ClOOCl Dichlorine dioxide 5 B 653 521 -132 1.253
S3 Sulfur trimer 2 A1 281 555 274 0.506
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.762
H2OH2O water dimer 6 A' 311 475 164 0.654
H2OH2O water dimer 7 A' 143 236 93 0.605
H2OH2O water dimer 11 A" 108 186 78 0.582
H2OH2O water dimer 12 A" 88 -117 -205 -0.754
H2POH Phosphinous acid 9 A" 375 230 -146 1.634
Mg2 Magnesium diatomic 1 Σg 48 103 55 0.466
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.394
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
ClONO chlorine nitrite 4 A' 406 299 -107 1.359
ClONO chlorine nitrite 5 A' 270 158 -112 1.711
ZnCN Zinc monocyanide 3 Π 212 -87 -299 -2.429
HSO3 Hydroxysulfonyl radical 3 A 1296 1049 -247 1.236
ONNO NO dimer 2 A1 239 384 144 0.624
ONNO NO dimer 3 A1 135 291 157 0.462
ONNO NO dimer 4 torsion A2 117 237 120 0.493
ONNO NO dimer 6 B2 429 661 232 0.650
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.519
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
NH2NN+ hydrazoic acid, protonated 6 A' 489 169 -320 2.887
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.307
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 770 -266 1.346
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1031 -378 1.366
B2H6 Diborane 14 B2u 369 300 -68 1.227
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.288
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.358
B4H10 Tetraborane(10) 12 A1 559 195 -364 2.865
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.640
B4H10 Tetraborane(10) 36 B2 236 342 106 0.689
NH4 Ammonium radical 2 E 1581 1269 -312 1.246
ClONO2 Chlorine nitrate 7 A' 273 222 -51 1.232
HSSSH trisulfane 5 A' 240 192 -48 1.247
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.394
SiH2D2 silane-d2 8 B2 1601 2166 565 0.739
SiH2D2 silane-d2 9 B2 862 691 -171 1.247