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/6-31+G**
Calculated values were scaled by 0.9886.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.283
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.300
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
CH3COOH Acetic acid 18 torsion A" 93 53 -40 1.769
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.222
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.258
C2H4+ Ethylene cation 4 torsion Au 84 -616 -700 -0.136
CH3SCH3+ dimethyl sulfide cation 15 B1 172 108 -64 1.588
CH3COCl Acetyl Chloride 15 torsion A" 166 117 -49 1.422
C2F6 hexafluoroethane 4 torsion A1u 68 54 -14 1.257
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.257
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 3017 2746 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.687
CH2ClCHO chloroacetaldehyde 15 torsion A 27 13 -14 2.064
CH2ClCHO chloroacetaldehyde 15 A" 59 173 114 0.341
C3H2N2 Malononitrile 6 A1 167 137 -30 1.220
C3F6 hexafluoropropene 21 A" 60 19 -41 3.147
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.731
C4H4N2 Pyridazine 13 A2 421 340 -81 1.240
C2H2N4 sym-tetrazine 5 Au 335 273 -62 1.229
C2H2N4 sym-tetrazine 18 B3u 254 122 -132 2.078
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.414
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.288
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.257
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 -49 -139 -1.825
C3H6O Oxetane 23 B2 1228 999 -229 1.229
C3O2 Carbon suboxide 7 Πu 61 164 103 0.373
HCNO fulminic acid 5 torsion Π 224 -148 -372 -1.518
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.663
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
HCCBr bromoacetylene 5 Π 295 450 155 0.655
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.216
CH3ONO Methyl nitrite 15 torsion A" 186 147 -39 1.268
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 288 -162 1.561
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.304
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 241 -96 1.396
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 13 Au 1111 901 -210 1.234
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.454
C2H4O3 trioxolane124 21 B 193 159 -34 1.218
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 68 -23 1.337
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
C2F2 difluoroacetylene 4 Πg 270 214 -56 1.263
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.349
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
CFCl2 dichlorofluoromethyl radical 2 A' 747 578 -169 1.292
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.303
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.308
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 156 -108 1.693
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.460
SO2F2 Sulfuryl fluoride 4 A1 385 317 -68 1.214
SO2F2 Sulfuryl fluoride 5 A2 388 319 -69 1.215
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.312
CH2Cl chloromethyl radical 4 B1 402 229 -173 1.755
HCCN cyanomethylene 5 Π 129 -268 -397 -0.480
FCO+ Carbonyl fluoride cation 3 Π 650 532 -118 1.221
C2Cl2 dichloroacetylene 4 Πg 333 188 -145 1.772
HClO4 perchloric acid 7 A' 548 448 -100 1.223
HClO4 perchloric acid 8 A' 405 330 -75 1.228
HClO4 perchloric acid 11 A" 408 334 -74 1.221
ClFO3 Perchloryl fluoride 3 A1 549 443 -106 1.239
ClFO3 Perchloryl fluoride 5 E 589 483 -106 1.220
ClFO3 Perchloryl fluoride 6 E 405 314 -91 1.290
BF3+ boron trifluoride cation 5 B2 1791 1116 -675 1.604
SOCl2 thionyl chloride 4 A' 194 156 -38 1.243
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
GeF4 Germanium tetrafluoride 4 T2 274 224 -50 1.222
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
SF4 Sulfur tetrafluoride 7 B1 353 284 -69 1.242
BeBr2 Beryllium bromide 3 Πu 207 306 99 0.677
BrF3 Bromine trifluoride 3 A1 242 187 -55 1.292
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.237
BrF5 bromine pentafluoride 3 A1 369 281 -88 1.312
BrF5 bromine pentafluoride 8 E 415 332 -83 1.248
ClF3 Chlorine trifluoride 3 A1 328 238 -90 1.376
ClF3 Chlorine trifluoride 6 B2 442 342 -100 1.294
Cl2O Dichlorine monoxide 3 B2 686 547 -139 1.254
NCl3 nitrogen trichloride 3 E 642 515 -127 1.247
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 311 -107 1.344
BCl3+ Boron Trichloride cation 3 E' 1104 852 -251 1.295
N2O4 Dinitrogen tetroxide 9 B2u 265 184 -81 1.441
N2O3 Dinitrogen trioxide 9 torsion A" 63 129 66 0.489
SF5 Sulfur pentafluoride 3 A1 554 422 -132 1.313
SF5 Sulfur pentafluoride 8 E 525 418 -107 1.255
SF5 Sulfur pentafluoride 9 E 387 289 -98 1.339
C3O Tricarbon monoxide 5 Π 109 188 79 0.579
Li2O dilithium oxide 3 Πu 112 88 -23 1.264
C3 carbon trimer 3 Πu 63 119 56 0.531
C4 Carbon tetramer 4 Πg 323 242 -81 1.334
ClOOCl Dichlorine dioxide 1 A 750 1128 378 0.665
ClOOCl Dichlorine dioxide 5 B 653 521 -132 1.253
S3 Sulfur trimer 2 A1 281 554 273 0.507
SeF4 Selenium tetrafluoride 7 B1 250 187 -63 1.335
SiH2D2 silane-d2 6 B1 2183 1570 -613 1.391
SiH2D2 silane-d2 8 B2 1601 2172 571 0.737
SiH2D2 silane-d2 9 B2 862 695 -167 1.240
HSSSH trisulfane 5 A' 240 191 -49 1.254
ClONO2 Chlorine nitrate 7 A' 273 217 -56 1.258
GeF Germanium monofluoride 1 Σ 809 644 -165 1.256
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 770 -266 1.346
B5H9 pentaborane9 18 B2 600 475 -125 1.262
B5H9 pentaborane9 22 E 1409 1031 -378 1.367
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.762
Mg2 Magnesium diatomic 1 Σg 48 103 55 0.466
ClOF3 Chlorine trifluoride oxide 4 A' 482 381 -101 1.267
ClOF3 Chlorine trifluoride oxide 5 A' 319 239 -80 1.333
ClOF3 Chlorine trifluoride oxide 6 A' 224 169 -55 1.325
ClOF3 Chlorine trifluoride oxide 8 A" 499 406 -93 1.228
ClOF3 Chlorine trifluoride oxide 9 A" 412 311 -101 1.327
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.391
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536
NH2NN+ hydrazoic acid, protonated 6 A' 489 132 -357 3.709
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2183 562 0.743
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.478
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.587
ONNO NO dimer 2 A1 239 376 137 0.636
ONNO NO dimer 3 A1 135 269 134 0.501
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 6 B2 429 655 226 0.655
AlNC Aluminum isocyanide 3 Π 100 145 45 0.692
ClONO chlorine nitrite 4 A' 406 298 -108 1.362
ClONO chlorine nitrite 5 A' 270 152 -118 1.777
HSO3 Hydroxysulfonyl radical 3 A 1296 1030 -266 1.258
H2POH Phosphinous acid 9 A" 375 239 -136 1.569
H2OH2O water dimer 7 A' 143 212 69 0.676
H2OH2O water dimer 8 A' 103 176 73 0.586
H2OH2O water dimer 11 A" 108 184 76 0.588
H2OH2O water dimer 12 A" 88 146 58 0.601
B4H10 Tetraborane(10) 7 A1 1145 940 -205 1.218
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.357
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.821
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.633
B4H10 Tetraborane(10) 36 B2 236 345 109 0.683