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 B2PLYP=FULL/6-31G*
Calculated values were scaled by 0.9484.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.608
C2H4+ Ethylene cation 4 torsion Au 84 -327 -411 -0.257
C2H2 Acetylene 4 Πg 612 468 -144 1.308
CHONH2 formamide 12 torsion A" 289 -64 -353 -4.504
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.415
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.532
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2988 2717 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.708
CHSNH2 thioformamide 12 A" 393 291 -102 1.351
C3F6 hexafluoropropene 21 A" 60 26 -34 2.272
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
C3H6O Oxetane 18 B1 90 -15 -104 -6.169
C3O2 Carbon suboxide 7 Πu 61 118 57 0.516
HCNO fulminic acid 5 torsion Π 224 -170 -394 -1.318
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.608
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.311
C6H6 Benzvalene 10 A1 996 741 -255 1.345
H2CS- thioformaldehyde anion 4 B1 450 -181 -631 -2.489
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 252 -85 1.339
GeO2 Germanium dioxide 3 Πu 196 154 -42 1.272
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.266
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.278
CH3 Methyl radical 2 torsion A2" 606 416 -190 1.457
CH2OH Hydroxymethyl radical 8 torsion A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 torsion A 234 436 202 0.537
HCCN cyanomethylene 5 Π 129 -373 -502 -0.346
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CH2Cl chloromethyl radical 4 B1 402 -152 -554 -2.648
BF3+ boron trifluoride cation 5 B2 1791 1007 -784 1.778
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.611
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.278
N2O4 Dinitrogen tetroxide 9 B2u 265 209 -56 1.268
C3O Tricarbon monoxide 5 Π 109 181 72 0.603
AsSe Arsenic monoselenide 1 Σ 280 510 230 0.549
SiC2 Silicon dicarbide 3 B2 196 140 -56 1.400
C3 carbon trimer 3 Πu 63 174 110 0.365
MgOH magnesium hydroxide 3 torsion Π 188 -233 -421 -0.806
S3 Sulfur trimer 2 A1 281 536 255 0.524
SiH2D2 silane-d2 6 B1 2183 1579 -604 1.383
SiH2D2 silane-d2 8 B2 1601 2184 583 0.733
ClOO chloroperoxy radical 3 A' 201 -306 -508 -0.658
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.430
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.642
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.635
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 18 B2 600 466 -134 1.289
B5H9 pentaborane9 22 E 1409 1071 -338 1.316
OBrO Bromine dioxide radical 3 B2 849 4668 3819 0.182
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.740
H2OH2O water dimer 7 A' 143 216 73 0.662
H2OH2O water dimer 11 A" 108 159 51 0.681
H2OH2O water dimer 12 A" 88 34 -54 2.589
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.401
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2144 523 0.756
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.482
SNO Nitrogen oxide sulfide 3 A' 792 513 -280 1.545
ONNO NO dimer 2 A1 239 346 107 0.691
ONNO NO dimer 3 A1 135 303 169 0.443
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 647 218 0.663
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.329