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 B2PLYP/6-31G*
Calculated values were scaled by 0.9492.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.294
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.412
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.600
C2H4+ Ethylene cation 4 torsion Au 84 -324 -408 -0.259
C2H2 Acetylene 4 Πg 612 464 -148 1.318
CHONH2 formamide 12 torsion A" 289 -75 -364 -3.825
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.417
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.278
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.356
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.268
CH3COCH2CH3 2-Butanone 33 torsion A" 87 18 -69 4.909
CH3COOCH3 methyl acetate 27 torsion A" 110 54 -56 2.022
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.532
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.379
CHSNH2 thioformamide 12 A" 393 289 -104 1.362
C3F6 hexafluoropropene 21 A" 60 26 -34 2.327
C5H8 Cyclopentene 18 torsion A' 254 148 -106 1.715
C6H12N2 Triethylenediamine 5 A1' 806 2929 2123 0.275
C6H12N2 Triethylenediamine 6 A1' 630 1469 839 0.429
C6F6 hexafluorobenzene 7 B2g 719 391 -328 1.839
NH2CN cyanamide 5 torsion A' 408 612 204 0.667
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.150
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
C5H12 Propane, 2,2-dimethyl- 12 T1 203 290 87 0.700
C2H3NO3 Oxamic acid 3 A' 2600 3438 838 0.756
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.273
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.703
C3H6O Oxetane 18 B1 90 -17 -107 -5.207
C3O2 Carbon suboxide 7 Πu 61 115 54 0.529
HCNO fulminic acid 5 torsion Π 224 -189 -413 -1.184
Zn(CH3)2 dimethyl zinc 2 A1' 1157 2913 1756 0.397
Zn(CH3)2 dimethyl zinc 3 A1' 503 1246 743 0.404
Zn(CH3)2 dimethyl zinc 11 E' 134 2979 2845 0.045
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.617
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 torsion B 331 97 -234 3.400
HCCCl Chloroacetylene 5 Π 326 253 -73 1.287
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.313
C6H6 Benzvalene 10 A1 996 740 -256 1.345
C2F2 difluoroacetylene 4 Πg 270 183 -87 1.473
H2CS- thioformaldehyde anion 4 B1 450 -184 -634 -2.441
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 241 -96 1.399
NaOH sodium hydroxide 3 torsion Π 300 -119 -419 -2.525
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.265
C2H+ Ethynyl cation 3 Π 550 817 267 0.673
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.269
CH3 Methyl radical 2 torsion A2" 606 416 -191 1.459
CH2OH Hydroxymethyl radical 8 torsion A 482 690 208 0.699
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.538
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 141 -123 1.868
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.706
HCCN cyanomethylene 5 Π 129 -383 -512 -0.336
C6H6 2,4-Hexadiyne 2 A1' 2265 2917 652 0.777
C6H6 2,4-Hexadiyne 3 A1' 1381 2232 851 0.619
C6H6 2,4-Hexadiyne 5 A1' 554 1238 684 0.448
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.311
CH2Cl chloromethyl radical 4 B1 402 -157 -559 -2.564
C2Cl2 dichloroacetylene 4 Πg 333 213 -120 1.565
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.363
BF3+ boron trifluoride cation 5 B2 1791 1006 -784 1.779
AsF5 Arsenic pentafluoride 6 E' 372 823 451 0.452
AsF5 Arsenic pentafluoride 7 E' 123 333 210 0.370
BeBr2 Beryllium bromide 3 Πu 207 338 131 0.613
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.278
N2O4 Dinitrogen tetroxide 9 B2u 265 208 -57 1.271
N2O3 Dinitrogen trioxide 9 torsion A" 63 148 85 0.425
C3O Tricarbon monoxide 5 Π 109 178 69 0.611
AsSe Arsenic monoselenide 1 Σ 280 513 233 0.546
SiC2 Silicon dicarbide 3 B2 196 132 -64 1.483
C3 carbon trimer 3 Πu 63 170 106 0.374
C5H5- cylopentadienyl anion 6 E1' 1455 3009 1554 0.483
C5H5- cylopentadienyl anion 7 E1' 1003 1433 430 0.700
C5H5- cylopentadienyl anion 11 E2' 1020 2985 1965 0.342
C5H5- cylopentadienyl anion 12 E2' 854 1362 508 0.627
SiH2D2 silane-d2 6 B1 2183 1580 -603 1.382
SiH2D2 silane-d2 8 B2 1601 2185 584 0.733
ZnH2 Zinc hydride 3 Πu 633 496 -137 1.276
FOO Dioxygen monofluoride radical 2 A' 579 1296 717 0.447
FOO Dioxygen monofluoride radical 3 A' 376 556 180 0.676
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.647
B4H10 Tetraborane(10) 19 A2 662 406 -256 1.632
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 18 B2 600 465 -135 1.291
B5H9 pentaborane9 22 E 1409 1071 -338 1.315
OBrO Bromine dioxide radical 3 B2 849 4146 3297 0.205
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.659
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.739
H2OH2O water dimer 7 A' 143 216 73 0.661
H2OH2O water dimer 11 A" 108 158 50 0.683
H2OH2O water dimer 12 A" 88 25 -63 3.523
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.833
Al2 Aluminum diatomic 1 Σg 284 208 -76 1.367
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.401
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2143 522 0.756
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.482
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.543
ONNO NO dimer 2 A1 239 346 107 0.691
ONNO NO dimer 3 A1 135 303 169 0.444
ONNO NO dimer 4 torsion A2 117 242 125 0.484
ONNO NO dimer 6 B2 429 647 218 0.663
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.291
C60 Buckminsterfullerene 45 Hu 535 8812 8277 0.061
C60 Buckminsterfullerene 46 Hu 403 -6306 -6709 -0.064