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=FULL/6-31+G**
Calculated values were scaled by 0.951.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.664
C2H4+ Ethylene cation 4 torsion Au 84 -357 -441 -0.235
CHONH2 formamide 12 torsion A" 289 184 -105 1.573
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.419
C2Br4 tetrabromoethene 7 B2g 464 964 500 0.482
C10H8 naphthalene 27 B2g 770 499 -271 1.543
C10H8 naphthalene 28 B2g 461 353 -108 1.306
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 498 -197 1.396
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 292 -212 1.723
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 476 -211 1.443
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.279
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.326
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.530
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.417
CH3CH2CH2CH3 Butane 36 Bu 271 2992 2721 0.091
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.739
C3F6 hexafluoropropene 21 A" 60 28 -32 2.169
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
C3H6O Oxetane 18 B1 90 -55 -145 -1.638
C3O2 Carbon suboxide 7 Πu 61 159 98 0.383
HCNO fulminic acid 5 torsion Π 224 -47 -271 -4.793
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 530 -142 1.268
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.602
HCCBr bromoacetylene 5 Π 295 439 144 0.673
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.335
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 266 -184 1.692
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 227 -110 1.488
LiOH lithium hydroxide 3 Π 257 376 120 0.681
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.262
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.335
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
HCCN cyanomethylene 5 Π 129 -365 -494 -0.353
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
CH2Cl chloromethyl radical 4 B1 402 128 -274 3.146
BF3+ boron trifluoride cation 5 B2 1791 1053 -738 1.701
BeBr2 Beryllium bromide 3 Πu 207 301 94 0.688
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.304
N2O4 Dinitrogen tetroxide 9 B2u 265 199 -66 1.331
C3O Tricarbon monoxide 5 Π 109 188 79 0.578
AsSe Arsenic monoselenide 1 Σ 280 498 218 0.562
Li2O dilithium oxide 3 Πu 112 72 -40 1.551
SiC2 Silicon dicarbide 3 B2 196 -19 -215 -10.346
C3 carbon trimer 3 Πu 63 160 96 0.397
MgOH magnesium hydroxide 3 torsion Π 188 -111 -299 -1.699
S3 Sulfur trimer 2 A1 281 535 254 0.526
SiH2D2 silane-d2 6 B1 2183 1581 -602 1.381
SiH2D2 silane-d2 8 B2 1601 2187 586 0.732
GeF Germanium monofluoride 1 Σ 809 639 -171 1.267
ClOO chloroperoxy radical 2 A' 414 675 261 0.613
ClOO chloroperoxy radical 3 A' 201 407 205 0.495
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.628
B4H10 Tetraborane(10) 19 A2 662 411 -251 1.613
B4H10 Tetraborane(10) 36 B2 236 354 118 0.666
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 463 -137 1.296
B5H9 pentaborane9 22 E 1409 1060 -349 1.329
OBrO Bromine dioxide radical 3 B2 849 6200 5351 0.137
OPCl Phosphorus oxychloride 2 A' 308 462 154 0.666
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.740
H2OH2O water dimer 8 A' 103 164 61 0.629
H2OH2O water dimer 11 A" 108 172 64 0.627
H2OH2O water dimer 12 A" 88 138 50 0.638
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.398
NH2NN+ hydrazoic acid, protonated 6 A' 489 355 -134 1.379
H2CNCN cyanamide, methylene 3 A' 2208 2977 769 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2136 515 0.759
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.459
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.545
ONNO NO dimer 3 A1 135 278 143 0.484
ONNO NO dimer 4 torsion A2 117 226 109 0.518
ONNO NO dimer 6 B2 429 640 211 0.670
AlNC Aluminum isocyanide 3 Π 100 159 59 0.628