return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B97D3/6-311G**
Calculated values were scaled by 0.9857.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.289
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.516
C4H10O Ethoxy ethane 28 B1 126 98 -28 1.280
CH3CONH2 Acetamide 20 A 259 136 -123 1.902
CH3COOH Acetic acid 18 torsion A" 93 62 -31 1.495
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 torsion Au 84 -603 -687 -0.140
CH2I2 Diiodomethane 3 A1 704 449 -255 1.567
CH2I2 Diiodomethane 4 A1 285 111 -174 2.561
CH2I2 Diiodomethane 7 B1 896 697 -199 1.285
CH2I2 Diiodomethane 9 B2 738 500 -238 1.477
CHONH2 formamide 12 torsion A" 289 183 -106 1.578
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.526
CH3COCl Acetyl Chloride 15 torsion A" 166 134 -32 1.243
C3F8 perfluoropropane 13 A2 276 219 -57 1.261
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.363
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -63 -150 -1.373
CH3COOCH3 methyl acetate 26 torsion A" 136 103 -33 1.318
CH3COOCH3 methyl acetate 27 torsion A" 110 -32 -142 -3.411
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.285
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.283
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 105 -28 1.266
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.552
CH2ClCHO chloroacetaldehyde 15 A" 59 169 110 0.350
CH3OCHO methyl formate 18 torsion A" 130 92 -38 1.410
C5H12 Pentane 23 A2 131 101 -30 1.292
CHSNH2 thioformamide 12 A" 393 317 -76 1.240
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 154 -39 1.257
C3F6 hexafluoropropene 21 A" 60 17 -43 3.471
C4H8O2 1,4-Dioxane 19 Au 288 232 -56 1.242
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.228
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.843
C2H2N2O Furazan 15 B2 888 724 -164 1.227
C2H2N4 sym-tetrazine 18 B3u 254 146 -108 1.736
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.238
C4H6O2 2,3-Butanedione 9 Ag 614 496 -118 1.238
C4H6O2 2,3-Butanedione 16 torsion Au 48 37 -11 1.280
C4H6O2 2,3-Butanedione 21 torsion Bg 240 97 -143 2.484
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.656
C2H3NO3 Oxamic acid 3 A' 2600 3482 882 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.238
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.599
C3H6O Oxetane 18 B1 90 70 -19 1.275
C3H6O Oxetane 23 B2 1228 980 -248 1.253
HCNO fulminic acid 5 torsion Π 224 -195 -419 -1.152
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.225
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 647 -2432 4.760
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.341
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.341
C5H8 1,4-Pentadiene 31 B 721 589 -132 1.225
C5H8 1,4-Pentadiene 33 torsion B 331 95 -236 3.483
CH3ONO Methyl nitrite 9 A' 627 500 -127 1.253
CH3ONO Methyl nitrite 15 torsion A" 186 139 -47 1.338
C6H6 Benzvalene 10 A1 996 741 -255 1.345
C6H10 2-Hexyne 25 A' 115 92 -23 1.252
C6H10 2-Hexyne 41 A" 88 70 -18 1.257
H2CS- thioformaldehyde anion 4 B1 450 -132 -582 -3.402
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 255 -82 1.323
NaOH sodium hydroxide 3 torsion Π 300 -181 -481 -1.653
ZnO zinc monoxide 1 Σ 720 577 -143 1.247
ZnS Zinc sulfide 1 Σ 455 334 -121 1.361
CFCl2 dichlorofluoromethyl radical 2 A' 747 560 -187 1.334
C2H Ethynyl radical 3 torsion Π 372 1003 632 0.370
C2H+ Ethynyl cation 2 Σ 1832 1290 -542 1.420
C2H+ Ethynyl cation 3 Π 550 441 -109 1.247
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.274
CH3 Methyl radical 2 torsion A2" 606 482 -125 1.259
CH2OH Hydroxymethyl radical 9 torsion A 234 441 207 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 146 -118 1.807
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.750
HCCN cyanomethylene 5 Π 129 -230 -359 -0.560
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.353
CH2Cl chloromethyl radical 4 B1 402 -56 -458 -7.127
C2Cl2 dichloroacetylene 4 Πg 333 227 -106 1.467
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.317
HClO4 perchloric acid 7 A' 548 435 -113 1.259
ClFO3 Perchloryl fluoride 3 A1 549 437 -112 1.258
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.267
BF3+ boron trifluoride cation 5 B2 1791 1070 -721 1.673
SOCl2 thionyl chloride 4 A' 194 155 -39 1.249
F2SO Thionyl Fluoride 4 A' 378 299 -79 1.264
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.223
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.234
SF4 Sulfur tetrafluoride 7 B1 353 287 -66 1.232
BrF3 Bromine trifluoride 3 A1 242 180 -62 1.344
BrF3 Bromine trifluoride 6 B2 350 280 -70 1.250
BrF5 bromine pentafluoride 3 A1 369 286 -83 1.291
BrF5 bromine pentafluoride 8 E 415 326 -89 1.275
CaBr2 Calcium dibromide 3 Πu 72 18 -54 3.924
ClF3 Chlorine trifluoride 1 A1 752 596 -156 1.263
ClF3 Chlorine trifluoride 3 A1 328 224 -104 1.462
ClF3 Chlorine trifluoride 6 B2 442 325 -117 1.358
Cl2O Dichlorine monoxide 3 B2 686 483 -203 1.421
SO2Cl2 Sulfuryl chloride 3 A1 408 320 -88 1.276
SO2Cl2 Sulfuryl chloride 4 A1 218 179 -39 1.219
SO2Cl2 Sulfuryl chloride 7 B1 388 308 -80 1.261
ZnF Zinc monofluoride 1 Σ 616 379 -237 1.624
ZnCl Zinc monochloride 1 Σ 388 206 -181 1.878
BrOCl Bromine hypochlorite 1 A' 676 541 -134 1.248
ClSSCl Disulfur dichloride 2 A 466 358 -108 1.301
ClSSCl Disulfur dichloride 5 B 461 343 -118 1.346
NCl3 nitrogen trichloride 3 E 642 464 -178 1.383
PCl5 Phosphorus pentachloride 3 A2" 465 372 -93 1.248
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.291
OClO- Chlorine dioxide anion 2 A1 418 302 -116 1.384
BCl3+ Boron Trichloride cation 3 E' 1104 815 -289 1.355
S8 Octasulfur 3 B1 411 241 -170 1.705
S8 Octasulfur 10 E3 437 306 -131 1.429
N2O4 Dinitrogen tetroxide 9 B2u 265 186 -79 1.427
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.469
SCl2 Sulfur dichloride 3 B2 535 417 -118 1.283
SF5 Sulfur pentafluoride 3 A1 554 426 -127 1.299
SF5 Sulfur pentafluoride 8 E 525 421 -104 1.247
SF5 Sulfur pentafluoride 9 E 387 293 -94 1.322
C2 Carbon diatomic 1 Σg 1827 1329 -499 1.375
SiC2 Silicon dicarbide 3 B2 196 152 -45 1.294
C3 carbon trimer 3 Πu 63 33 -31 1.948
C4 Carbon tetramer 4 Πg 323 254 -69 1.272
ClOOCl Dichlorine dioxide 1 A 750 1233 483 0.608
ClOOCl Dichlorine dioxide 5 B 653 494 -159 1.321
ClOOCl Dichlorine dioxide 6 B 419 322 -97 1.300
S3- Sulfur trimer anion 3 B2 594 458 -136 1.297
S3 Sulfur trimer 2 A1 281 529 248 0.531
SeF4 Selenium tetrafluoride 7 B1 250 194 -56 1.292
SeF4 Selenium tetrafluoride 9 B2 409 334 -75 1.224
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.398
SiH2D2 silane-d2 8 B2 1601 2160 559 0.741
SF5Cl sulfur chloropentafluoride 4 A1 404 319 -85 1.267
HSSSH trisulfane 8 B 480 377 -103 1.273
HSSSH trisulfane 5 A' 240 188 -52 1.276
HSSSH trisulfane 8 A" 480 379 -101 1.268
ClONO2 Chlorine nitrate 7 A' 273 215 -58 1.270
H2O3 Hydrogen trioxide 8 B 776 634 -142 1.225
GeF Germanium monofluoride 1 Σ 809 603 -206 1.341
Cl3- trichloride anion 2 Σu 327 248 -79 1.317
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 472 -128 1.270
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.787
BrOBr Bromine oxide 3 B2 629 477 -152 1.320
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 12 A" 88 -104 -192 -0.847
H2POH Phosphinous acid 9 A" 375 238 -137 1.574
Mg2 Magnesium diatomic 1 Σg 48 96 48 0.498
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
ClS2 Sulfur chloride 2 A' 450 339 -111 1.327
BrONO2 Bromine nitrate 5 A' 564 452 -112 1.247
ZnCH3 Zinc monomethyl 3 A1 445 270 -175 1.651
ZnCH3 Zinc monomethyl 6 E 315 558 243 0.565
NH2NN+ hydrazoic acid, protonated 6 A' 489 264 -225 1.854
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2189 568 0.740
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 3 A' 792 506 -286 1.565
ONNO NO dimer 2 A1 239 377 137 0.636
ONNO NO dimer 3 A1 135 271 137 0.496
ONNO NO dimer 4 torsion A2 117 234 117 0.501
ONNO NO dimer 6 B2 429 646 217 0.664
SSCl2 Thiothionyl chloride 5 A" 377 300 -77 1.256
AlNC Aluminum isocyanide 3 Π 100 78 -22 1.287
ZnCN Zinc monocyanide 2 Σ 418 294 -124 1.420
ZnCN Zinc monocyanide 3 Π 212 148 -64 1.429
BrONO Bromine nitrite 4 A' 420 288 -132 1.458
HSO3 Hydroxysulfonyl radical 3 A 1296 1039 -257 1.247
ZnCH2 Zinc methylene 3 A1 514 352 -161 1.458