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/TZVP
Calculated values were scaled by 0.9856.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.640
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.285
C4H10O Ethoxy ethane 20 A2 137 94 -43 1.459
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.250
CH3CONH2 Acetamide 20 A 259 194 -65 1.336
CH3COOH Acetic acid 18 torsion A" 93 49 -44 1.909
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.645
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 torsion Au 84 -602 -686 -0.140
CH3SCH3+ dimethyl sulfide cation 15 B1 172 112 -60 1.533
CH3COCl Acetyl Chloride 15 torsion A" 166 121 -45 1.372
C3F8 perfluoropropane 13 A2 276 224 -52 1.234
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.299
CH3COCH2CH3 2-Butanone 32 torsion A" 106 83 -23 1.279
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -74 -161 -1.175
CH3COOCH3 methyl acetate 27 torsion A" 110 -44 -154 -2.521
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.278
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 94 -28 1.294
C6H4O2 parabenzoquinone 17 B2g 241 57 -184 4.248
C6H4O2 parabenzoquinone 30 B3u 109 84 -24 1.287
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 104 -29 1.279
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.556
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.361
C4H2O3 Maleic Anhydride 11 A2 275 223 -52 1.235
C5H12 Pentane 23 A2 131 100 -31 1.305
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 152 -41 1.269
C3F6 hexafluoropropene 21 A" 60 29 -31 2.085
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.221
C5H8 Cyclopentene 18 torsion A' 254 134 -120 1.890
C6H12N2 Triethylenediamine 23 E' 1301 1021 -280 1.274
C6H12N2 Triethylenediamine 24 E' 1061 853 -208 1.244
C6H12N2 Triethylenediamine 26 E' 834 414 -420 2.014
C2H2N2O Furazan 15 B2 888 703 -185 1.263
C4H4N2 Pyridazine 13 A2 421 341 -80 1.234
C2H2N4 sym-tetrazine 18 B3u 254 149 -105 1.701
C6F6 hexafluorobenzene 7 B2g 719 473 -246 1.521
C6F6 hexafluorobenzene 8 B2g 205 140 -65 1.463
C4H6O2 2,3-Butanedione 9 Ag 614 492 -122 1.247
C4H6O2 2,3-Butanedione 16 torsion Au 48 32 -16 1.484
C4H6O2 2,3-Butanedione 21 torsion Bg 240 114 -126 2.098
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 972 -419 1.431
C6H5F Fluorobenzene 18 B1 685 552 -133 1.241
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.648
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 16 A" 984 787 -197 1.250
C2H3NO3 Oxamic acid 17 A" 815 648 -167 1.257
C2H3NO3 Oxamic acid 18 A" 745 608 -137 1.225
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.187
C3H6O Oxetane 18 B1 90 65 -25 1.389
C3H6O Oxetane 23 B2 1228 969 -259 1.268
HCNO fulminic acid 5 torsion Π 224 -170 -394 -1.317
C6H4F2 1,4-difluorobenzene 16 B2g 692 543 -149 1.275
CH3OC2H5 Ethane, methoxy- 29 A" 248 203 -45 1.225
CD4 methane-d4 1 A1 2109 2937 828 0.718
CD4 methane-d4 2 E 1092 1515 423 0.721
CD4 methane-d4 3 T2 2259 3047 788 0.741
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.731
C5H8 1,4-Pentadiene 16 A 137 294 157 0.465
C5H8 1,4-Pentadiene 17 torsion A 102 77 -25 1.319
C5H8 1,4-Pentadiene 17 torsion A 102 77 -25 1.319
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.221
C5H8 1,4-Pentadiene 33 torsion B 331 95 -236 3.492
CH3ONO Methyl nitrite 9 A' 627 480 -147 1.306
CH3ONO Methyl nitrite 15 torsion A" 186 134 -52 1.387
C6H6 Benzvalene 10 A1 996 743 -253 1.341
C2F2 difluoroacetylene 4 Πg 270 154 -116 1.751
C6H10 2-Hexyne 25 A' 115 93 -22 1.242
C6H10 2-Hexyne 41 A" 88 70 -18 1.252
C3H7N Cyclopropylamine 12 A' 989 810 -179 1.221
H2CS- thioformaldehyde anion 4 B1 450 82 -368 5.515
CDCl3 trichloromethane-d 1 A1 2266 3089 823 0.734
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 269 -68 1.251
CaO Calcium monoxide 1 Σ 723 552 -171 1.310
NaOH sodium hydroxide 3 torsion Π 300 73 -227 4.084
SiF2 Silicon difluoride 2 A1 278 228 -50 1.219
CFCl2 dichlorofluoromethyl radical 2 A' 747 560 -187 1.335
C2H Ethynyl radical 3 torsion Π 372 1007 635 0.369
CH3OO methylperoxy radical 12 torsion A" 170 135 -35 1.258
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.305
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.828
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.758
HCCN cyanomethylene 5 Π 129 -271 -400 -0.476
C3H3 Propargyl radical 7 B1 490 397 -93 1.235
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.344
CH2Cl chloromethyl radical 4 B1 402 110 -292 3.656
C2Cl2 dichloroacetylene 4 Πg 333 250 -83 1.332
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.349
HClO4 perchloric acid 7 A' 548 432 -116 1.270
HClO4 perchloric acid 8 A' 405 332 -73 1.221
ClFO3 Perchloryl fluoride 3 A1 549 432 -117 1.272
ClFO3 Perchloryl fluoride 5 E 589 481 -108 1.223
ClFO3 Perchloryl fluoride 6 E 405 321 -84 1.263
BF3+ boron trifluoride cation 5 B2 1791 1105 -686 1.620
SOCl2 thionyl chloride 4 A' 194 156 -38 1.241
MgF2 Magnesium fluoride 3 Πu 165 130 -35 1.274
F2SO Thionyl Fluoride 4 A' 378 301 -76 1.254
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.220
SF4 Sulfur tetrafluoride 7 B1 353 286 -67 1.236
BrF3 Bromine trifluoride 3 A1 242 190 -52 1.275
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.281
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.537
Cl2O Dichlorine monoxide 3 B2 686 521 -165 1.316
SO2Cl2 Sulfuryl chloride 3 A1 408 327 -81 1.249
SO2Cl2 Sulfuryl chloride 4 A1 218 178 -40 1.228
SO2Cl2 Sulfuryl chloride 7 B1 388 315 -73 1.233
ZnCl Zinc monochloride 1 Σ 388 305 -82 1.269
CaBr Calcium monobromide 1 Σ 284 223 -60 1.269
ClSSCl Disulfur dichloride 2 A 466 374 -92 1.244
ClSSCl Disulfur dichloride 5 B 461 360 -101 1.282
NCl3 nitrogen trichloride 3 E 642 487 -155 1.318
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.305
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.349
BCl3+ Boron Trichloride cation 3 E' 1104 806 -297 1.369
S8 Octasulfur 3 B1 411 271 -140 1.517
S8 Octasulfur 10 E3 437 328 -109 1.334
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.399
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.509
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.228
SF5 Sulfur pentafluoride 3 A1 554 427 -127 1.298
SF5 Sulfur pentafluoride 8 E 525 424 -101 1.237
SF5 Sulfur pentafluoride 9 E 387 299 -88 1.296
Li2O dilithium oxide 3 Πu 112 70 -41 1.589
C2 Carbon diatomic 1 Σg 1827 1331 -496 1.373
SiC2 Silicon dicarbide 3 B2 196 97 -99 2.022
CaOH Calcium monohydroxide 3 Π 353 822 470 0.429
ClOOCl Dichlorine dioxide 1 A 750 1149 399 0.653
ClOOCl Dichlorine dioxide 5 B 653 503 -150 1.299
ClOOCl Dichlorine dioxide 6 B 419 323 -95 1.295
S3- Sulfur trimer anion 3 B2 594 482 -112 1.233
S3 Sulfur trimer 2 A1 281 542 261 0.518
SeF4 Selenium tetrafluoride 7 B1 250 204 -46 1.223
ND3 Ammonia-d3 1 A1 2420 3355 935 0.721
ND3 Ammonia-d3 3 E 2564 3487 923 0.735
ND3 Ammonia-d3 4 E 1191 1627 436 0.732
SF5Cl sulfur chloropentafluoride 4 A1 404 325 -79 1.243
HSSSH trisulfane 5 A' 240 190 -50 1.261
H3O+ hydronium cation 2 A1 954 776 -178 1.229
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.301
H2O3 Hydrogen trioxide 8 B 776 627 -150 1.239
GeF Germanium monofluoride 1 Σ 809 596 -214 1.359
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 476 -124 1.260
B5H9 pentaborane9 22 E 1409 1040 -369 1.354
CaS Calcium sulfide 1 Σ 459 343 -115 1.336
OPCl Phosphorus oxychloride 2 A' 308 448 140 0.687
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.772
BrOBr Bromine oxide 3 B2 629 492 -137 1.278
F3- trifluoride anion 1 Σg 461 365 -96 1.262
F3- trifluoride anion 2 Σu 550 445 -105 1.237
H2POH Phosphinous acid 9 A" 375 239 -136 1.568
Mg2 Magnesium diatomic 1 Σg 48 80 32 0.600
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
ClS2 Sulfur chloride 2 A' 450 357 -93 1.260
BrONO2 Bromine nitrate 5 A' 564 450 -114 1.255
ZnCH3 Zinc monomethyl 3 A1 445 323 -122 1.377
ZnCH3 Zinc monomethyl 6 E 315 560 245 0.562
NH2NN+ hydrazoic acid, protonated 6 A' 489 172 -317 2.845
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
C2H3NO Nitrosoethylene 11 A' 490 339 -151 1.447
SNO Nitrogen oxide sulfide 3 A' 792 503 -289 1.576
ZnCN Zinc monocyanide 2 Σ 418 328 -90 1.275
ZnCN Zinc monocyanide 3 Π 212 166 -46 1.280
BrONO Bromine nitrite 4 A' 420 279 -141 1.507
HSO3 Hydroxysulfonyl radical 3 A 1296 1037 -259 1.249
ZnCH2 Zinc methylene 3 A1 514 399 -115 1.287