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 LSDA/cc-pVDZ
Calculated values were scaled by 0.989.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 338 138 0.591
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.258
C2H6O2S Dimethyl sulfone 19 B1 396 317 -79 1.249
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.337
CHONH2 formamide 12 torsion A" 289 237 -51 1.216
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.239
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.482
CH3CH2CH2CH3 Butane 8 Ag 1151 833 -318 1.382
CH3CH2CH2CH3 Butane 36 Bu 271 3031 2760 0.089
C3H6O 2-Propen-1-ol 22 A 377 300 -78 1.259
C3H6O 2-Propen-1-ol 24 A 188 116 -72 1.615
C3F6 hexafluoropropene 13 A' 289 231 -58 1.252
C3F6 hexafluoropropene 21 A" 60 27 -33 2.197
CF3CHF2 pentafluoroethane 18 torsion A" 75 45 -30 1.680
C4H6O2 2,3-Butanedione 13 Au 1111 865 -246 1.285
C4H6O2 2,3-Butanedione 16 torsion Au 48 -44 -92 -1.085
C4H6O2 2,3-Butanedione 21 torsion Bg 240 39 -201 6.176
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1050 -341 1.325
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.296
C2H3NO3 Oxamic acid 21 A" 162 91 -71 1.772
C3H6O Oxetane 12 A2 986 794 -192 1.242
C3H6O Oxetane 18 B1 90 -61 -151 -1.478
C3O2 Carbon suboxide 7 Πu 61 106 45 0.573
HCNO fulminic acid 5 torsion Π 224 -144 -368 -1.560
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 639 -2440 4.818
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.334
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.263
CH3ONO Methyl nitrite 15 torsion A" 186 143 -43 1.299
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.593
C6H6 Benzvalene 10 A1 996 737 -259 1.351
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 137 -33 1.243
H2CS- thioformaldehyde anion 4 B1 450 84 -366 5.368
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.427
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.331
CH3 Methyl radical 2 torsion A2" 606 484 -122 1.252
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 169 -95 1.558
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 108 -250 3.304
HCCN cyanomethylene 5 Π 129 23 -106 5.666
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
CH2Cl chloromethyl radical 4 B1 402 220 -182 1.826
HClO4 perchloric acid 12 A" 191 118 -73 1.619
ClFO3 Perchloryl fluoride 6 E 405 332 -73 1.221
BF3+ boron trifluoride cation 5 B2 1791 1206 -585 1.485
PF5 Phosphorus pentafluoride 7 torsion E' 174 139 -35 1.256
F2SO Thionyl Fluoride 4 A' 378 309 -69 1.223
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.215
ClF3 Chlorine trifluoride 3 A1 328 262 -66 1.252
ClF3 Chlorine trifluoride 6 B2 442 359 -83 1.232
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.293
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.289
N2O4 Dinitrogen tetroxide 9 B2u 265 215 -50 1.231
N2O3 Dinitrogen trioxide 9 torsion A" 63 158 95 0.399
SF5 Sulfur pentafluoride 3 A1 554 456 -98 1.214
SF5 Sulfur pentafluoride 9 E 387 307 -81 1.263
C3O Tricarbon monoxide 5 Π 109 178 69 0.614
C3 carbon trimer 3 Πu 63 120 56 0.529
ClOOCl Dichlorine dioxide 1 A 750 1208 458 0.621
S3 Sulfur trimer 2 A1 281 582 301 0.483
B2Cl4 Diboron tetrachloride 9 E 104 81 -23 1.280
HSSSH trisulfane 5 A' 240 194 -46 1.239
H3O+ hydronium cation 2 A1 954 786 -168 1.214
C2H4O4 Formic acid dimer 2 Ag 2949 1893 -1056 1.558
C2H4O4 Formic acid dimer 18 Bu 2939 2051 -887 1.432
C2H4O4 Formic acid dimer 24 Bu 268 498 230 0.538
ClOO chloroperoxy radical 3 A' 201 320 118 0.630
B4H10 Tetraborane(10) 7 A1 1145 928 -217 1.233
B4H10 Tetraborane(10) 10 A1 827 626 -201 1.321
B4H10 Tetraborane(10) 11 A1 785 601 -184 1.305
B4H10 Tetraborane(10) 12 A1 559 194 -365 2.882
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.662
B4H10 Tetraborane(10) 23 B1 1196 984 -212 1.216
B4H10 Tetraborane(10) 33 B2 1064 862 -202 1.234
B2H6 Diborane 14 B2u 369 240 -128 1.534
B5H9 pentaborane9 13 B1 240 592 352 0.405
B5H9 pentaborane9 16 B2 1036 756 -280 1.370
B5H9 pentaborane9 18 B2 600 484 -116 1.239
B5H9 pentaborane9 22 E 1409 977 -432 1.442
H2OH2O water dimer 6 A' 311 644 333 0.483
H2OH2O water dimer 7 A' 143 351 208 0.407
H2OH2O water dimer 8 A' 103 195 92 0.528
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 229 121 0.472
H2OH2O water dimer 12 A" 88 -214 -302 -0.410
H2POH Phosphinous acid 9 A" 375 232 -143 1.618
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.403
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.215
ClONO chlorine nitrite 5 A' 270 180 -90 1.500
ZnCN Zinc monocyanide 3 Π 212 174 -38 1.219
HSO3 Hydroxysulfonyl radical 3 A 1296 1027 -269 1.262