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/6-31G(2df,p)
Calculated values were scaled by 0.984.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.613
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.296
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.234
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.505
CH3CH2CH2CH3 Butane 8 Ag 1151 828 -323 1.389
CH3CH2CH2CH3 Butane 36 Bu 271 3018 2747 0.090
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.253
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.593
C3F6 hexafluoropropene 13 A' 289 228 -61 1.270
C3F6 hexafluoropropene 21 A" 60 26 -34 2.283
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.337
C4H6O2 2,3-Butanedione 13 Au 1111 868 -243 1.280
C4H6O2 2,3-Butanedione 16 torsion Au 48 -33 -81 -1.437
C4H6O2 2,3-Butanedione 21 torsion Bg 240 51 -189 4.745
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1044 -347 1.333
C6H4 Benzyne 24 B2 472 382 -90 1.236
C5H12 Propane, 2,2-dimethyl- 12 T1 203 318 115 0.638
C2H3NO3 Oxamic acid 3 A' 2600 3433 833 0.757
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.853
C3H6O Oxetane 12 A2 986 791 -195 1.247
C3H6O Oxetane 18 B1 90 -51 -140 -1.773
C3O2 Carbon suboxide 7 Πu 61 97 36 0.627
HCNO fulminic acid 5 torsion Π 224 -206 -430 -1.088
Zn(CH3)2 dimethyl zinc 11 E' 134 103 -31 1.298
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 654 -2424 4.705
C5H8 1,4-Pentadiene 16 A 137 282 145 0.485
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.283
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 71 -46 1.638
C6H6 Benzvalene 10 A1 996 744 -252 1.338
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 134 -36 1.266
H2CS- thioformaldehyde anion 4 B1 450 119 -331 3.793
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CH3OO methylperoxy radical 12 torsion A" 170 121 -49 1.407
CH3 Methyl radical 2 torsion A2" 606 485 -122 1.251
CH2OH Hydroxymethyl radical 9 torsion A 234 430 196 0.545
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 165 -99 1.599
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 109 -249 3.291
HCCN cyanomethylene 5 Π 129 -131 -260 -0.982
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.680
C4H6 Methylenecyclopropane 17 B1 360 290 -70 1.242
CH2Cl chloromethyl radical 4 B1 402 252 -150 1.597
HClO4 perchloric acid 12 A" 191 138 -53 1.381
BF3+ boron trifluoride cation 5 B2 1791 1238 -553 1.447
GaF3 Gallium trifluoride 4 E' 192 81 -111 2.383
AsF5 Arsenic pentafluoride 7 E' 123 98 -25 1.252
N2O4 Dinitrogen tetroxide 9 B2u 265 217 -48 1.223
N2O3 Dinitrogen trioxide 9 torsion A" 63 153 90 0.411
Li2O dilithium oxide 3 Πu 112 163 52 0.683
C3 carbon trimer 3 Πu 63 109 45 0.582
ClOOCl Dichlorine dioxide 1 A 750 1091 341 0.688
S3 Sulfur trimer 2 A1 281 594 313 0.473
B2Cl4 Diboron tetrachloride 9 E 104 80 -24 1.294
H3O+ hydronium cation 2 A1 954 728 -227 1.311
ZnH2 Zinc hydride 3 Πu 633 349 -284 1.813
C2H4O4 Formic acid dimer 2 Ag 2949 1936 -1013 1.523
C2H4O4 Formic acid dimer 18 Bu 2939 2128 -810 1.381
C2H4O4 Formic acid dimer 24 Bu 268 478 210 0.561
ClOO chloroperoxy radical 3 A' 201 326 124 0.618
B4H10 Tetraborane(10) 7 A1 1145 928 -217 1.234
B4H10 Tetraborane(10) 10 A1 827 631 -196 1.312
B4H10 Tetraborane(10) 11 A1 785 608 -177 1.291
B4H10 Tetraborane(10) 12 A1 559 189 -370 2.963
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B2H6 Diborane 14 B2u 369 265 -103 1.390
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 765 -271 1.354
B5H9 pentaborane9 18 B2 600 489 -111 1.227
B5H9 pentaborane9 22 E 1409 996 -413 1.415
H2OH2O water dimer 6 A' 311 540 229 0.576
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 768 245 0.681
H2OH2O water dimer 11 A" 108 185 77 0.584
H2OH2O water dimer 12 A" 88 -199 -287 -0.442
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
Mg2 Magnesium diatomic 1 Σg 48 124 76 0.386
ZnCH3 Zinc monomethyl 6 E 315 563 248 0.559
ClONO chlorine nitrite 5 A' 270 195 -75 1.382
ZnCN Zinc monocyanide 3 Π 212 93 -119 2.281