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 M06-2X/6-31G*
Calculated values were scaled by 0.947.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 70 -75 2.085
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
C4H10O Ethoxy ethane 12 A1 240 188 -52 1.276
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.309
C4H10O Ethoxy ethane 28 B1 126 94 -32 1.347
CH3CONH2 Acetamide 20 A 259 196 -62 1.318
CH3COOH Acetic acid 18 torsion A" 93 -87 -180 -1.066
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
C2Cl6 hexachloroethane 4 A1u 61 93 32 0.656
C2H4+ Ethylene cation 4 torsion Au 84 -247 -331 -0.340
CHONH2 formamide 12 torsion A" 289 142 -147 2.033
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.316
CH3COCl Acetyl Chloride 15 torsion A" 166 109 -57 1.529
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -251 -441 -0.758
C3F8 perfluoropropane 13 A2 276 210 -66 1.317
CH3COCH2CH3 2-Butanone 32 torsion A" 106 65 -41 1.623
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -93 -180 -0.937
CH3COOCH3 methyl acetate 26 torsion A" 136 102 -34 1.331
CH3COOCH3 methyl acetate 27 torsion A" 110 -86 -196 -1.280
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 30 Bu 1461 2918 1457 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.567
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.495
CH2ClCHO chloroacetaldehyde 15 A" 59 152 93 0.388
C2F4 Tetrafluoroethylene 1 Ag 1872 1435 -437 1.305
C2F4 Tetrafluoroethylene 2 Ag 778 428 -350 1.819
C2F4 Tetrafluoroethylene 4 torsion Au 190 277 87 0.685
C2F4 Tetrafluoroethylene 5 B1u 1186 761 -425 1.559
C2F4 Tetrafluoroethylene 6 B1u 558 360 -198 1.550
C2F4 Tetrafluoroethylene 8 B2u 1337 695 -642 1.923
C2F4 Tetrafluoroethylene 10 B3g 1340 810 -530 1.654
C2F4 Tetrafluoroethylene 11 B3g 551 387 -164 1.424
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.416
C2Cl4 Tetrachloroethylene 2 Ag 447 648 201 0.690
C2Cl4 Tetrachloroethylene 4 Au 110 -198 -308 -0.556
C2Cl4 Tetrachloroethylene 5 B1u 777 1155 378 0.673
C2Cl4 Tetrachloroethylene 7 B2g 512 390 -122 1.312
C2Cl4 Tetrachloroethylene 8 B2u 908 1596 688 0.569
C2Cl4 Tetrachloroethylene 9 B2u 176 -65 -241 -2.705
C2Cl4 Tetrachloroethylene 10 B3g 1000 1661 661 0.602
C2Cl4 Tetrachloroethylene 12 B3u 288 -455 -743 -0.633
C5H8 Cyclopentene 18 torsion A' 254 146 -108 1.736
KCN Potassium cyanide 3 A' 139 201 62 0.691
CF3CHF2 pentafluoroethane 18 torsion A" 75 54 -21 1.383
C6F6 hexafluorobenzene 7 B2g 719 525 -194 1.370
NH2CN cyanamide 5 torsion A' 408 603 195 0.677
C4H6O2 2,3-Butanedione 16 torsion Au 48 69 21 0.699
C4H6O2 2,3-Butanedione 21 torsion Bg 240 157 -83 1.529
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 321 118 0.633
C2H3NO3 Oxamic acid 3 A' 2600 3439 839 0.756
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.458
C3O2 Carbon suboxide 7 Πu 61 110 49 0.554
HCNO fulminic acid 5 torsion Π 224 384 160 0.583
CH3COF Acetyl fluoride 15 torsion A" 123 71 -52 1.729
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 689 -2390 4.467
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
C5H8 1,4-Pentadiene 17 torsion A 102 75 -27 1.359
C5H8 1,4-Pentadiene 17 torsion A 102 75 -27 1.359
CH3F Methyl fluoride 5 E 1467 2995 1528 0.490
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.456
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 89 -28 1.309
CH3SSCH3 Disulfide, dimethyl 24 B 134 193 59 0.694
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -144 -594 -3.126
NaOH sodium hydroxide 3 torsion Π 300 192 -108 1.562
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.698
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.356
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 132 -39 1.298
CFCl2 dichlorofluoromethyl radical 2 A' 747 586 -161 1.274
C2H5 Ethyl radical 9 A' 528 414 -114 1.275
C2H+ Ethynyl cation 3 Π 550 900 350 0.611
CH3OO methylperoxy radical 12 torsion A" 170 97 -73 1.755
CH3 Methyl radical 2 torsion A2" 606 300 -307 2.023
CH2OH Hydroxymethyl radical 8 torsion A 482 696 214 0.692
CH2OH Hydroxymethyl radical 9 torsion A 234 406 172 0.577
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 111 -153 2.371
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 63 -295 5.642
HCCN cyanomethylene 5 Π 129 -369 -498 -0.349
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.300
CH2Cl chloromethyl radical 4 B1 402 -243 -645 -1.657
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.428
HClO4 perchloric acid 12 A" 191 145 -46 1.320
BF3+ boron trifluoride cation 5 B2 1791 621 -1170 2.884
MgF2 Magnesium fluoride 3 Πu 165 124 -41 1.336
FOOF Perfluoroperoxide 5 B 614 907 293 0.677
BeBr2 Beryllium bromide 3 Πu 207 335 128 0.618
BCl3+ Boron Trichloride cation 3 E' 1104 689 -415 1.602
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.448
C3O Tricarbon monoxide 5 Π 109 186 77 0.587
SiC2 Silicon dicarbide 3 B2 196 -68 -265 -2.869
C3 carbon trimer 3 Πu 63 157 94 0.403
H2S2 Disulfane 4 torsion A 417 198 -219 2.103
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.398
SiH2D2 silane-d2 8 B2 1601 2160 559 0.741
HSSSH trisulfane 5 A' 240 186 -54 1.290
ClOO chloroperoxy radical 2 A' 414 178 -236 2.328
ClOO chloroperoxy radical 3 A' 201 103 -98 1.956
B4H10 Tetraborane(10) 11 A1 785 560 -225 1.403
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.535
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.699
B4H10 Tetraborane(10) 36 B2 236 352 116 0.670
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 771 -265 1.343
B5H9 pentaborane9 18 B2 600 473 -127 1.268
B5H9 pentaborane9 22 E 1409 1052 -357 1.340
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.674
H2OH2O water dimer 6 A' 311 504 193 0.617
H2OH2O water dimer 7 A' 143 263 120 0.544
H2OH2O water dimer 11 A" 108 265 157 0.408
F3- trifluoride anion 2 Σu 550 414 -136 1.329
H2POH Phosphinous acid 9 A" 375 231 -145 1.627
H3+ hydrogen trimer cation 2 E' 2521 3251 730 0.776
Mg2 Magnesium diatomic 1 Σg 48 72 24 0.669
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.394
ZnCH3 Zinc monomethyl 6 E 315 573 258 0.550
NH2NN+ hydrazoic acid, protonated 6 A' 489 377 -112 1.296
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2276 655 0.712
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.467
SNO Nitrogen oxide sulfide 3 A' 792 485 -307 1.633
ONNO NO dimer 2 A1 239 423 184 0.566
ONNO NO dimer 3 A1 135 351 216 0.384
ONNO NO dimer 4 torsion A2 117 222 105 0.526
ONNO NO dimer 6 B2 429 763 333 0.563
ClONO chlorine nitrite 4 A' 406 600 194 0.677
ZnCN Zinc monocyanide 3 Π 212 111 -101 1.909
ONONO Nitrosyl nitrite 9 B2 380 573 193 0.663