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/6-311G**
Calculated values were scaled by 0.9877.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 332 132 0.602
C2H6O2S Dimethyl sulfone 20 B1 262 212 -50 1.235
CH2I2 Diiodomethane 3 A1 704 490 -214 1.437
CH2I2 Diiodomethane 4 A1 285 115 -170 2.485
CH2I2 Diiodomethane 7 B1 896 693 -203 1.293
CH2I2 Diiodomethane 9 B2 738 572 -166 1.291
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.250
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.466
CH3CH2CH2CH3 Butane 8 Ag 1151 829 -322 1.388
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
C3H6O 2-Propen-1-ol 22 A 377 309 -68 1.221
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.562
C3F6 hexafluoropropene 13 A' 289 236 -53 1.225
C3F6 hexafluoropropene 21 A" 60 24 -36 2.453
CF3CHF2 pentafluoroethane 18 torsion A" 75 50 -25 1.485
C4H6O2 2,3-Butanedione 13 Au 1111 876 -235 1.268
C4H6O2 2,3-Butanedione 16 torsion Au 48 -34 -82 -1.409
C4H6O2 2,3-Butanedione 21 torsion Bg 240 49 -191 4.862
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1042 -349 1.335
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3432 832 0.758
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.268
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.865
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 -6 -95 -16.322
C3O2 Carbon suboxide 7 Πu 61 95 34 0.643
HCNO fulminic acid 5 torsion Π 224 152 -72 1.475
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 646 -2433 4.765
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.305
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.246
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 86 -31 1.356
C6H6 Benzvalene 10 A1 996 743 -253 1.341
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.229
H2CS- thioformaldehyde anion 4 B1 450 228 -222 1.970
LiOH lithium hydroxide 3 Π 257 373 117 0.687
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.333
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.661
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C2H Ethynyl radical 3 torsion Π 372 279 -93 1.333
CH3OO methylperoxy radical 12 torsion A" 170 137 -33 1.241
CH2OH Hydroxymethyl radical 9 torsion A 234 381 147 0.614
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 876 -260 1.297
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 162 -102 1.631
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.373
CHCl2 dichloromethyl radical 4 A' 190 272 82 0.698
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.291
CH2Cl chloromethyl radical 4 B1 402 306 -96 1.314
C2Cl2 dichloroacetylene 4 Πg 333 252 -81 1.320
HClO4 perchloric acid 12 A" 191 154 -37 1.240
BF3+ boron trifluoride cation 5 B2 1791 1203 -587 1.488
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.218
BrF3 Bromine trifluoride 3 A1 242 198 -44 1.221
ClF3 Chlorine trifluoride 3 A1 328 257 -71 1.277
ClF3 Chlorine trifluoride 6 B2 442 355 -87 1.246
ZnCl Zinc monochloride 1 Σ 388 289 -98 1.339
OClO- Chlorine dioxide anion 2 A1 418 319 -99 1.311
S8 Octasulfur 3 B1 411 316 -95 1.300
N2O4 Dinitrogen tetroxide 9 B2u 265 217 -48 1.221
N2O3 Dinitrogen trioxide 9 torsion A" 63 155 92 0.407
SF5 Sulfur pentafluoride 3 A1 554 453 -101 1.222
SF5 Sulfur pentafluoride 9 E 387 304 -84 1.275
C3 carbon trimer 3 Πu 63 -82 -145 -0.775
ClOOCl Dichlorine dioxide 1 A 750 1217 467 0.616
S3 Sulfur trimer 2 A1 281 565 284 0.497
HSSSH trisulfane 5 A' 240 192 -48 1.250
H3O+ hydronium cation 2 A1 954 677 -278 1.410
C2H4O4 Formic acid dimer 2 Ag 2949 2038 -911 1.447
C2H4O4 Formic acid dimer 18 Bu 2939 2269 -669 1.295
C2H4O4 Formic acid dimer 24 Bu 268 444 176 0.603
ClOO chloroperoxy radical 3 A' 201 312 111 0.646
B4H10 Tetraborane(10) 7 A1 1145 933 -212 1.227
B4H10 Tetraborane(10) 10 A1 827 639 -188 1.295
B4H10 Tetraborane(10) 11 A1 785 610 -175 1.287
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.858
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.642
B4H10 Tetraborane(10) 33 B2 1064 875 -189 1.216
B2H6 Diborane 14 B2u 369 268 -101 1.376
B5H9 pentaborane9 13 B1 240 601 361 0.400
B5H9 pentaborane9 16 B2 1036 767 -269 1.351
B5H9 pentaborane9 18 B2 600 492 -108 1.220
B5H9 pentaborane9 22 E 1409 1000 -409 1.408
H2OH2O water dimer 6 A' 311 460 149 0.677
H2OH2O water dimer 7 A' 143 270 127 0.529
H2OH2O water dimer 10 A" 523 776 253 0.674
H2OH2O water dimer 11 A" 108 181 73 0.598
H2OH2O water dimer 12 A" 88 -129 -217 -0.682
H2POH Phosphinous acid 9 A" 375 247 -128 1.520
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.403
ClOF3 Chlorine trifluoride oxide 5 A' 319 258 -61 1.238
ClOF3 Chlorine trifluoride oxide 6 A' 224 180 -44 1.242
ClOF3 Chlorine trifluoride oxide 9 A" 412 335 -77 1.228
ZnCH3 Zinc monomethyl 6 E 315 589 274 0.534
ClONO chlorine nitrite 4 A' 406 330 -76 1.228
ClONO chlorine nitrite 5 A' 270 162 -108 1.665
HSO3 Hydroxysulfonyl radical 3 A 1296 1049 -247 1.236