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 G3B3
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 347 147 0.576
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
CHONH2 formamide 12 torsion A" 289 85 -204 3.408
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.477
C3F8 perfluoropropane 13 A2 276 219 -57 1.261
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.248
CH3CH2CH2CH3 Butane 5 Ag 1442 424 -1018 3.399
CH3CH2CH2CH3 Butane 8 Ag 1151 847 -304 1.358
CH3CH2CH2CH3 Butane 36 Bu 271 3111 2840 0.087
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 193 -2767 15.339
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.112
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 625 -821 2.312
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 726 -718 1.988
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1067 -217 1.203
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1515 789 0.479
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1519 889 0.415
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3124 2873 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3136 2934 0.064
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.088
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 773 -2237 3.895
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 979 -280 1.286
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3183 2420 0.240
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3209 3086 0.038
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.602
CH2ClCHO chloroacetaldehyde 15 torsion A 27 46 19 0.584
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.353
C3F6 hexafluoropropene 21 A" 60 30 -30 1.968
KCN Potassium cyanide 3 A' 139 203 64 0.685
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.229
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1044 -347 1.333
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1283 393 0.694
C3H6O Oxetane 18 B1 90 67 -23 1.340
C3O2 Carbon suboxide 7 Πu 61 130 69 0.469
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 697 -2382 4.419
P(CH3)3 trimethylphosphine 22 E 259 207 -52 1.252
C6H6 Benzvalene 10 A1 996 773 -223 1.289
H2CS- thioformaldehyde anion 4 B1 450 -179 -629 -2.514
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.281
SiF2+ Silicon difluoride cation 2 A1 350 290 -60 1.205
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.266
CFCl2 dichlorofluoromethyl radical 2 A' 747 596 -151 1.252
C2H Ethynyl radical 3 torsion Π 372 -270 -641 -1.377
CH3 Methyl radical 2 torsion A2" 606 454 -153 1.337
CH2OH Hydroxymethyl radical 9 torsion A 234 450 216 0.520
HCCN cyanomethylene 5 Π 129 -290 -419 -0.444
CHCl2 dichloromethyl radical 4 A' 190 305 115 0.623
CH2Cl chloromethyl radical 4 B1 402 -97 -499 -4.159
HClO4 perchloric acid 12 A" 191 153 -38 1.251
BF3+ boron trifluoride cation 5 B2 1791 775 -1015 2.309
MgF2 Magnesium fluoride 3 Πu 165 137 -28 1.204
NF3 Nitrogen trifluoride 1 A1 1032 644 -388 1.603
NF3 Nitrogen trifluoride 2 A1 647 1062 415 0.609
NF3 Nitrogen trifluoride 3 E 907 482 -425 1.883
NF3 Nitrogen trifluoride 4 E 492 930 438 0.529
SF4 Sulfur tetrafluoride 4 A1 228 189 -39 1.206
BeBr2 Beryllium bromide 3 Πu 207 375 168 0.552
BrF3 Bromine trifluoride 3 A1 242 -79 -321 -3.065
BrF3 Bromine trifluoride 6 B2 350 -68 -418 -5.120
CaBr2 Calcium dibromide 3 Πu 72 55 -17 1.299
OClO- Chlorine dioxide anion 2 A1 418 338 -80 1.237
BCl3+ Boron Trichloride cation 3 E' 1104 825 -279 1.339
SF5 Sulfur pentafluoride 9 E 387 318 -69 1.217
C3O Tricarbon monoxide 5 Π 109 196 87 0.555
SiC2 Silicon dicarbide 3 B2 196 84 -113 2.343
C3 carbon trimer 3 Πu 63 185 122 0.343
S3 Sulfur trimer 2 A1 281 577 296 0.487
HDO Water-d1 2 A' 2727 3727 1000 0.732
B4H10 Tetraborane(10) 10 A1 827 683 -144 1.211
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.399
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.639
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.591
B4H10 Tetraborane(10) 36 B2 236 357 121 0.661
B5H9 pentaborane9 13 B1 240 632 392 0.380
B5H9 pentaborane9 16 B2 1036 808 -228 1.283
B5H9 pentaborane9 18 B2 600 478 -122 1.256
B5H9 pentaborane9 22 E 1409 1113 -296 1.266
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.669
H2OH2O water dimer 6 A' 311 464 153 0.671
H2OH2O water dimer 7 A' 143 233 90 0.614
H2OH2O water dimer 11 A" 108 171 63 0.632
H2OH2O water dimer 12 A" 88 -67 -155 -1.318
H2POH Phosphinous acid 9 A" 375 253 -122 1.483
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.348
NH2NN+ hydrazoic acid, protonated 6 A' 489 324 -165 1.508
H2CNCN cyanamide, methylene 3 A' 2208 3101 893 0.712
H2CNCN cyanamide, methylene 4 A' 1621 2316 695 0.700
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.554
ONNO NO dimer 2 A1 239 407 167 0.589
ONNO NO dimer 3 A1 135 317 183 0.424
ONNO NO dimer 4 torsion A2 117 244 127 0.480
ONNO NO dimer 6 B2 429 721 292 0.595
ZnCN Zinc monocyanide 3 Π 212 53 -159 4.038