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 HSEh1PBE/6-31G**
Calculated values were scaled by 0.9543.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 324 124 0.617
CHONH2 formamide 12 torsion A" 289 194 -95 1.487
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.446
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.532
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.676
CH2ClCHO chloroacetaldehyde 15 A" 59 168 109 0.350
C3F6 hexafluoropropene 21 A" 60 21 -39 2.852
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.288
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
C3H6O Oxetane 18 B1 90 33 -57 2.713
C3O2 Carbon suboxide 7 Πu 61 115 54 0.532
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2408 4.588
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C6H6 Benzvalene 10 A1 996 747 -249 1.332
H2CS- thioformaldehyde anion 4 B1 450 24 -426 18.888
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.260
CH3 Methyl radical 2 torsion A2" 606 452 -155 1.342
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
HCCN cyanomethylene 5 Π 129 -287 -416 -0.450
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
CH2Cl chloromethyl radical 4 B1 402 148 -254 2.713
BF3+ boron trifluoride cation 5 B2 1791 688 -1103 2.602
BeBr2 Beryllium bromide 3 Πu 207 338 131 0.612
BCl3+ Boron Trichloride cation 3 E' 1104 801 -303 1.378
C3O Tricarbon monoxide 5 Π 109 173 64 0.628
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
C3 carbon trimer 3 Πu 63 136 73 0.466
S3 Sulfur trimer 2 A1 281 579 298 0.485
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.404
SiH2D2 silane-d2 8 B2 1601 2152 551 0.744
H3O+ hydronium cation 2 A1 954 757 -197 1.261
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.285
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.376
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.832
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.648
B4H10 Tetraborane(10) 36 B2 236 341 105 0.691
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 473 -127 1.268
B5H9 pentaborane9 22 E 1409 1034 -375 1.363
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.686
H2OH2O water dimer 7 A' 143 220 77 0.650
H2OH2O water dimer 8 A' 103 149 46 0.693
H2OH2O water dimer 11 A" 108 168 60 0.644
H2OH2O water dimer 12 A" 88 63 -25 1.403
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 88 40 0.544
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
NH2NN+ hydrazoic acid, protonated 6 A' 489 49 -440 9.932
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2242 621 0.723
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.492
SNO Nitrogen oxide sulfide 3 A' 792 496 -296 1.596
ONNO NO dimer 2 A1 239 395 156 0.606
ONNO NO dimer 3 A1 135 322 187 0.418
ONNO NO dimer 4 torsion A2 117 234 117 0.499
ONNO NO dimer 6 B2 429 718 289 0.597
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.606