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/TZVP
Calculated values were scaled by 0.9462.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -241 -431 -0.788
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.510
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.414
CH3CH2CH2CH3 Butane 30 Bu 1461 2900 1439 0.504
CH3CH2CH2CH3 Butane 36 Bu 271 2974 2703 0.091
C3H6O 2-Propen-1-ol 24 A 188 124 -64 1.518
C3F6 hexafluoropropene 21 A" 60 34 -26 1.739
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.393
C3O2 Carbon suboxide 7 Πu 61 35 -26 1.746
HCNO fulminic acid 5 torsion Π 224 388 164 0.578
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 679 -2400 4.534
CH3F Methyl fluoride 5 E 1467 2989 1522 0.491
P(CH3)3 trimethylphosphine 22 E 259 166 -93 1.561
C6H6 Benzvalene 10 A1 996 737 -259 1.351
C5H8O Methyl cyclopropyl ketone 35 A" 125 79 -46 1.584
H2CS- thioformaldehyde anion 4 B1 450 260 -190 1.733
CaO Calcium monoxide 1 Σ 723 550 -173 1.314
LiOH lithium hydroxide 3 Π 257 400 144 0.641
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.326
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.351
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.352
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.277
C2H5 Ethyl radical 9 A' 528 412 -116 1.280
C2H Ethynyl radical 3 torsion Π 372 544 173 0.683
CH3 Methyl radical 2 torsion A2" 606 414 -192 1.465
CH2OH Hydroxymethyl radical 9 torsion A 234 385 151 0.607
HCCN cyanomethylene 5 Π 129 -359 -488 -0.359
HNCS Isothiocyanic acid 4 A' 615 483 -132 1.273
HNCS Isothiocyanic acid 5 A' 469 361 -108 1.299
CHCl2 dichloromethyl radical 4 A' 190 282 92 0.674
CH2Cl chloromethyl radical 4 B1 402 -147 -549 -2.735
HClO4 perchloric acid 12 A" 191 149 -42 1.286
BF3+ boron trifluoride cation 5 B2 1791 614 -1177 2.917
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.300
CaBr2 Calcium dibromide 3 Πu 72 44 -28 1.621
BCl3+ Boron Trichloride cation 3 E' 1104 661 -443 1.669
SiC2 Silicon dicarbide 3 B2 196 -131 -328 -1.497
C3 carbon trimer 3 Πu 63 119 55 0.535
S3 Sulfur trimer 2 A1 281 591 310 0.475
H2S2 Disulfane 4 torsion A 417 259 -159 1.614
SiH2D2 silane-d2 6 B1 2183 1539 -644 1.419
SiH2D2 silane-d2 8 B2 1601 2129 528 0.752
HSSSH trisulfane 5 A' 240 186 -54 1.293
H3O+ hydronium cation 2 A1 954 706 -248 1.352
GeF Germanium monofluoride 1 Σ 809 627 -182 1.291
B4H10 Tetraborane(10) 11 A1 785 560 -225 1.401
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.530
B4H10 Tetraborane(10) 19 A2 662 391 -271 1.694
B4H10 Tetraborane(10) 36 B2 236 347 111 0.679
BH3PH3 borane phosphine 12 E 447 347 -100 1.288
B5H9 pentaborane9 13 B1 240 592 352 0.405
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 471 -129 1.274
B5H9 pentaborane9 22 E 1409 1031 -378 1.366
CaS Calcium sulfide 1 Σ 459 348 -111 1.319
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.681
H2OH2O water dimer 11 A" 108 195 87 0.553
H2OH2O water dimer 12 A" 88 144 56 0.610
F3- trifluoride anion 2 Σu 550 285 -265 1.930
H2POH Phosphinous acid 9 A" 375 234 -141 1.604
Mg2 Magnesium diatomic 1 Σg 48 12 -36 4.071
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
NH2NN+ hydrazoic acid, protonated 6 A' 489 304 -185 1.609
H2CNCN cyanamide, methylene 3 A' 2208 2939 731 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2265 644 0.716
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.438
SNO Nitrogen oxide sulfide 3 A' 792 486 -306 1.631
ONNO NO dimer 2 A1 239 420 181 0.570
ONNO NO dimer 3 A1 135 343 208 0.392
ONNO NO dimer 4 torsion A2 117 215 98 0.544
ONNO NO dimer 6 B2 429 761 332 0.564
AlNC Aluminum isocyanide 3 Π 100 144 44 0.696