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/aug-cc-pVDZ
Calculated values were scaled by 0.9887.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.665
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.250
C2H6O2S Dimethyl sulfone 19 B1 396 313 -83 1.265
C2H6O2S Dimethyl sulfone 20 B1 262 185 -77 1.414
C2H2+ acetylene cation 5 Πu 837 672 -165 1.245
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.474
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.391
CH3CH2CH2CH3 Butane 36 Bu 271 3028 2757 0.089
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
C2H2O2 Ethanedial 7 torsion Au 127 104 -23 1.224
C3F6 hexafluoropropene 13 A' 289 235 -54 1.232
C3F6 hexafluoropropene 21 A" 60 31 -29 1.947
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.248
NH2CN cyanamide 6 A' 487 389 -98 1.252
CH3CHFCH3 2-Fluoropropane 27 A" 243 195 -48 1.246
C4H6O2 2,3-Butanedione 13 Au 1111 860 -251 1.292
C4H6O2 2,3-Butanedione 16 torsion Au 48 34 -14 1.412
C4H6O2 2,3-Butanedione 21 torsion Bg 240 84 -156 2.857
C4H2 Diacetylene 7 Πg 482 -130 -612 -3.710
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1041 -350 1.337
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.624
C2H3NO3 Oxamic acid 3 A' 2600 3419 819 0.761
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 21 A" 162 83 -79 1.941
CH3CCCH3 2-Butyne 16 E" 371 250 -121 1.484
C3H6O Oxetane 12 A2 986 790 -196 1.248
C3H6O Oxetane 18 B1 90 -75 -165 -1.193
HCNO fulminic acid 5 torsion Π 224 -140 -364 -1.604
CH3OC2H5 Ethane, methoxy- 29 A" 248 200 -48 1.241
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 645 -2434 4.774
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
P(CH3)3 trimethylphosphine 19 E 931 765 -166 1.217
P(CH3)3 trimethylphosphine 22 E 259 191 -68 1.357
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.266
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 63 -54 1.862
C6H6 Benzvalene 10 A1 996 738 -258 1.350
C2F2 difluoroacetylene 4 Πg 270 205 -65 1.318
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 140 -30 1.218
H2CS- thioformaldehyde anion 4 B1 450 356 -94 1.263
C4N2 2-Butynedinitrile 7 Πg 263 172 -91 1.528
NaOH sodium hydroxide 3 torsion Π 300 100 -200 3.000
SiF2 Silicon difluoride 2 A1 278 228 -50 1.218
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.409
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
CH3OO methylperoxy radical 12 torsion A" 170 118 -52 1.439
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 190 -74 1.387
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 112 -246 3.207
HCCN cyanomethylene 5 Π 129 -188 -317 -0.685
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.234
SO2F2 Sulfuryl fluoride 5 A2 388 311 -77 1.249
SO2F2 Sulfuryl fluoride 9 B2 553 450 -103 1.228
C3H3 Propargyl radical 7 B1 490 376 -114 1.302
CH3SO2NH2 methanesulfonamide 21 A" 429 349 -80 1.228
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
C4H6 Methylenecyclopropane 17 B1 360 264 -96 1.365
CH2Cl chloromethyl radical 4 B1 402 317 -85 1.268
C2Cl2 dichloroacetylene 4 Πg 333 261 -72 1.275
HClO4 perchloric acid 12 A" 191 108 -83 1.773
ClFO3 Perchloryl fluoride 5 E 589 481 -108 1.225
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
BF3+ boron trifluoride cation 5 B2 1791 1181 -610 1.516
H2SO4 Sulfuric acid 7 A 379 311 -68 1.218
F2SO Thionyl Fluoride 4 A' 378 299 -79 1.262
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.241
SiF4 Silicon tetrafluoride 2 E 268 214 -54 1.252
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.239
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.304
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.276
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.246
N2O3 Dinitrogen trioxide 9 torsion A" 63 141 78 0.446
SF5 Sulfur pentafluoride 3 A1 554 442 -112 1.253
SF5 Sulfur pentafluoride 9 E 387 298 -90 1.301
Li2O dilithium oxide 3 Πu 112 160 49 0.696
C3 carbon trimer 3 Πu 63 -179 -242 -0.354
ClOOCl Dichlorine dioxide 1 A 750 1137 387 0.660
S3 Sulfur trimer 2 A1 281 581 300 0.483
F3PO Phosphoryl fluoride 5 E 482 395 -87 1.221
F3PO Phosphoryl fluoride 6 E 336 274 -62 1.228
B2Cl4 Diboron tetrachloride 9 E 104 83 -21 1.251
HSSSH trisulfane 5 A' 240 192 -48 1.249
GeF2 Germanium difluoride 2 A1 263 216 -47 1.215
H3O+ hydronium cation 2 A1 954 700 -255 1.364
C2H4O4 Formic acid dimer 2 Ag 2949 1947 -1002 1.515
C2H4O4 Formic acid dimer 18 Bu 2939 2149 -790 1.367
C2H4O4 Formic acid dimer 24 Bu 268 453 185 0.592
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.229
ClOO chloroperoxy radical 3 A' 201 324 123 0.621
B4H10 Tetraborane(10) 7 A1 1145 929 -216 1.232
B4H10 Tetraborane(10) 10 A1 827 630 -197 1.312
B4H10 Tetraborane(10) 11 A1 785 606 -179 1.296
B4H10 Tetraborane(10) 12 A1 559 203 -356 2.758
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.662
B4H10 Tetraborane(10) 33 B2 1064 869 -195 1.225
B2H6 Diborane 14 B2u 369 260 -109 1.418
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 759 -277 1.365
B5H9 pentaborane9 18 B2 600 488 -112 1.230
B5H9 pentaborane9 22 E 1409 987 -422 1.428
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 264 121 0.542
H2OH2O water dimer 8 A' 103 183 80 0.562
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 169 61 0.638
H2OH2O water dimer 12 A" 88 143 55 0.614
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.403
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.215
ClOF3 Chlorine trifluoride oxide 9 A" 412 334 -78 1.232
ClONO chlorine nitrite 5 A' 270 187 -83 1.445
ZnCN Zinc monocyanide 3 Π 212 152 -60 1.393
HSO3 Hydroxysulfonyl radical 3 A 1296 1031 -265 1.257