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
CH3CONH2 Acetamide 20 A 259 75 -183 3.428
CH3OH Methyl alcohol 12 torsion A" 200 334 134 0.600
C2H2 Acetylene 4 Πg 612 481 -131 1.273
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.580
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
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
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
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
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.232
C3F8 perfluoropropane 13 A2 276 205 -71 1.346
C2F6 hexafluoroethane 4 torsion A1u 68 43 -25 1.586
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
CH3COCl Acetyl Chloride 15 torsion A" 166 126 -40 1.314
CHONH2 formamide 12 torsion A" 289 151 -138 1.909
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
C2H4+ Ethylene cation 4 torsion Au 84 -610 -694 -0.138
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.248
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.263
CH3COOH Acetic acid 18 torsion A" 93 63 -30 1.477
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.696
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
CH3ONO Methyl nitrite 15 torsion A" 186 136 -50 1.365
CHSNH2 thioformamide 12 A" 393 321 -72 1.224
C6H6 Benzvalene 10 A1 996 741 -255 1.344
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.818
C4H4N2 Pyridazine 13 A2 421 340 -81 1.236
C2H2N4 sym-tetrazine 5 Au 335 269 -66 1.244
C2H2N4 sym-tetrazine 18 B3u 254 109 -145 2.328
CF3CHF2 pentafluoroethane 18 torsion A" 75 55 -20 1.355
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
C6F6 hexafluorobenzene 7 B2g 719 466 -253 1.542
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.297
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
FCO+ Carbonyl fluoride cation 3 Π 650 523 -127 1.244
C5H12 Propane, 2,2-dimethyl- 12 T1 203 312 109 0.652
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
CH3 Methyl radical 2 torsion A2" 606 459 -147 1.320
CH2OH Hydroxymethyl radical 9 torsion A 234 436 202 0.536
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 266 -60 1.227
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.287
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
H2CS- thioformaldehyde anion 4 B1 450 -128 -578 -3.510
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 251 -86 1.343
CH2Cl chloromethyl radical 4 B1 402 135 -267 2.986
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
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.310
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
HCCN cyanomethylene 5 Π 129 -292 -421 -0.441
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
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
SOCl2 thionyl chloride 4 A' 194 158 -36 1.228
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.241
F2SO Thionyl Fluoride 4 A' 378 306 -71 1.233
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
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.299
BCl3+ Boron Trichloride cation 3 E' 1104 853 -251 1.294
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.449
C4 Carbon tetramer 4 Πg 323 211 -112 1.531
C3 carbon trimer 3 Πu 63 110 46 0.579
S3 Sulfur trimer 2 A1 281 555 274 0.506
C3O Tricarbon monoxide 5 Π 109 178 69 0.614
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
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.410
NCl3 nitrogen trichloride 3 E 642 513 -129 1.251
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.244
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.335
ClONO2 Chlorine nitrate 7 A' 273 222 -51 1.232
BF3+ boron trifluoride cation 5 B2 1791 1132 -658 1.581
HClO4 perchloric acid 12 A" 191 132 -59 1.449
ClOOCl Dichlorine dioxide 1 A 750 1161 411 0.646
ClOOCl Dichlorine dioxide 5 B 653 521 -132 1.253
Mg2 Magnesium diatomic 1 Σg 48 103 55 0.466
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
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
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
HSSSH trisulfane 5 A' 240 192 -48 1.247
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
NH4 Ammonium radical 2 E 1581 1269 -312 1.246
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
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
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
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.307
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.394
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
NH2NN+ hydrazoic acid, protonated 6 A' 489 169 -320 2.887
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.519
B2H6 Diborane 14 B2u 369 300 -68 1.227