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/6-311G*
Calculated values were scaled by 0.9896.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
C4H10O Ethoxy ethane 12 A1 240 188 -52 1.280
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.301
CH3CONH2 Acetamide 20 A 259 170 -89 1.525
CH3COOH Acetic acid 18 torsion A" 93 57 -36 1.621
CH3OH Methyl alcohol 12 torsion A" 200 351 151 0.569
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 314 100 0.682
C2H4+ Ethylene cation 4 torsion Au 84 -599 -683 -0.140
C2H2 Acetylene 4 Πg 612 475 -137 1.287
CH2I2 Diiodomethane 3 A1 704 465 -239 1.514
CH2I2 Diiodomethane 4 A1 285 112 -173 2.554
CH2I2 Diiodomethane 7 B1 896 699 -197 1.281
CH2I2 Diiodomethane 9 B2 738 532 -206 1.388
CHONH2 formamide 12 torsion A" 289 195 -93 1.477
CH3SCH3+ dimethyl sulfide cation 15 B1 172 110 -62 1.557
CH3COCl Acetyl Chloride 15 torsion A" 166 133 -33 1.249
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 211 -65 1.308
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.250
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.258
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.506
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.634
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.555
CH2ClCHO chloroacetaldehyde 15 A" 59 177 118 0.333
CH3OCHO methyl formate 18 torsion A" 130 105 -25 1.234
C3F6 hexafluoropropene 21 A" 60 22 -38 2.767
C5H8 Cyclopentene 18 torsion A' 254 144 -110 1.760
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.214
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.182
CH2NN diazomethane 6 B1 406 315 -91 1.290
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.325
C6F6 hexafluorobenzene 7 B2g 719 590 -129 1.219
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.233
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 21 torsion Bg 240 95 -145 2.513
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.386
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 16 A" 984 799 -185 1.232
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.201
C3H6O Oxetane 18 B1 90 62 -28 1.455
C3H6O Oxetane 23 B2 1228 999 -229 1.229
HCNO fulminic acid 5 torsion Π 224 -250 -475 -0.895
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 645 -2433 4.770
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.275
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 15 torsion A" 186 146 -40 1.274
C6H6 Benzvalene 10 A1 996 735 -261 1.354
H2CS- thioformaldehyde anion 4 B1 450 -127 -577 -3.542
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 256 -81 1.317
ZnS Zinc sulfide 1 Σ 455 362 -93 1.258
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.304
CH3 Methyl radical 2 torsion A2" 606 466 -140 1.300
CH2OH Hydroxymethyl radical 9 torsion A 234 459 225 0.509
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.505
HCCN cyanomethylene 5 Π 129 -271 -400 -0.476
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
CH2Cl chloromethyl radical 4 B1 402 94 -308 4.261
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 444 -105 1.236
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.270
BF3+ boron trifluoride cation 5 B2 1791 1103 -688 1.624
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.274
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
IF5 pentafluoroiodine 3 A1 318 258 -60 1.230
IF5 pentafluoroiodine 4 B1 276 220 -56 1.254
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.336
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.263
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 8 E 415 323 -92 1.284
CaBr2 Calcium dibromide 3 Πu 72 13 -59 5.633
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.230
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.445
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.357
Cl2O Dichlorine monoxide 3 B2 686 511 -175 1.344
SO2Cl2 Sulfuryl chloride 3 A1 408 335 -73 1.216
ZnF Zinc monofluoride 1 Σ 616 437 -179 1.409
ZnCl Zinc monochloride 1 Σ 388 259 -129 1.497
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.260
OClO- Chlorine dioxide anion 2 A1 418 303 -115 1.378
BCl3+ Boron Trichloride cation 3 E' 1104 853 -251 1.294
N2O4 Dinitrogen tetroxide 9 B2u 265 192 -73 1.382
N2O3 Dinitrogen trioxide 9 torsion A" 63 141 78 0.445
SF5 Sulfur pentafluoride 3 A1 554 423 -131 1.310
SF5 Sulfur pentafluoride 8 E 525 418 -107 1.255
SF5 Sulfur pentafluoride 9 E 387 289 -98 1.341
C3 carbon trimer 3 Πu 63 -70 -133 -0.911
C5H5- cylopentadienyl anion 8 E1" 625 511 -114 1.223
C4 Carbon tetramer 4 Πg 323 150 -173 2.154
C4 Carbon tetramer 5 Πu 160 127 -33 1.260
ClOOCl Dichlorine dioxide 1 A 750 1218 468 0.616
ClOOCl Dichlorine dioxide 5 B 653 502 -151 1.300
ClOOCl Dichlorine dioxide 6 B 419 333 -85 1.256
S3 Sulfur trimer 2 A1 281 543 262 0.517
SeF4 Selenium tetrafluoride 3 A1 361 296 -65 1.218
SeF4 Selenium tetrafluoride 7 B1 250 193 -57 1.293
SeF4 Selenium tetrafluoride 9 B2 409 331 -78 1.236
HSSSH trisulfane 5 A' 240 189 -51 1.271
H3O+ hydronium cation 2 A1 954 735 -219 1.299
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.255
GeF Germanium monofluoride 1 Σ 809 620 -189 1.304
B4H10 Tetraborane(10) 10 A1 827 648 -179 1.276
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.358
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.806
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.661
B4H10 Tetraborane(10) 36 B2 236 339 103 0.696
Cl3- trichloride anion 2 Σu 327 267 -60 1.225
B2H6 Diborane 14 B2u 369 289 -80 1.276
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 772 -264 1.343
B5H9 pentaborane9 18 B2 600 476 -124 1.261
B5H9 pentaborane9 22 E 1409 1031 -378 1.366
OPCl Phosphorus oxychloride 2 A' 308 451 143 0.682
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.772
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
H2OH2O water dimer 6 A' 311 473 162 0.658
H2OH2O water dimer 7 A' 143 234 91 0.611
H2OH2O water dimer 10 A" 523 754 231 0.694
H2OH2O water dimer 11 A" 108 201 93 0.537
H2OH2O water dimer 12 A" 88 -107 -195 -0.825
H2POH Phosphinous acid 9 A" 375 238 -137 1.577
Mg2 Magnesium diatomic 1 Σg 48 102 54 0.472
ClOF3 Chlorine trifluoride oxide 4 A' 482 370 -112 1.302
ClOF3 Chlorine trifluoride oxide 5 A' 319 234 -85 1.366
ClOF3 Chlorine trifluoride oxide 6 A' 224 165 -59 1.358
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.223
ClOF3 Chlorine trifluoride oxide 9 A" 412 303 -109 1.360
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.521
NH2NN+ hydrazoic acid, protonated 6 A' 489 224 -265 2.180
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2192 571 0.739
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 505 -287 1.568
ONNO NO dimer 2 A1 239 387 148 0.618
ONNO NO dimer 3 A1 135 281 147 0.478
ONNO NO dimer 4 torsion A2 117 241 124 0.486
ONNO NO dimer 6 B2 429 658 229 0.652
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.336
ClONO chlorine nitrite 4 A' 406 317 -89 1.283
ClONO chlorine nitrite 5 A' 270 146 -124 1.854
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.239
HSO3 Hydroxysulfonyl radical 3 A 1296 1057 -239 1.226