return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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-pVTZ
Calculated values were scaled by 0.9885.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 187 74 0.603
CH3COOH Acetic acid 18 A" 93 73 -20 1.276
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.280
C2H4+ Ethylene cation 4 Au 84 -876 -960 -0.096
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.310
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
CF2CCl2 difluorodichloroethylene 7 B1 1327 582 -745 2.279
CF2CCl2 difluorodichloroethylene 8 B1 989 314 -675 3.152
CF2CCl2 difluorodichloroethylene 11 B2 564 449 -115 1.256
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.843
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.599
CH3OCHO methyl formate 18 A" 130 104 -26 1.249
C5H8 Cyclopentene 18 A' 254 162 -92 1.569
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.459
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 548 197 0.640
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.651
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 409 -124 1.303
C6F6 hexafluorobenzene 8 B2g 243 183 -60 1.328
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.314
C4H6O2 2,3-Butanedione 13 Au 1111 877 -234 1.266
C4H6O2 2,3-Butanedione 16 Au 48 31 -17 1.545
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.020
C5H12 Propane, 2,2-dimethyl- 12 T1 203 324 121 0.626
C2H3NO3 Oxamic acid 3 A' 2600 3429 829 0.758
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.005
C3H6O Oxetane 12 A2 986 798 -188 1.236
C3H6O Oxetane 18 B1 90 -70 -159 -1.289
HCNO fulminic acid 5 Π 224 -47 -271 -4.741
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.349
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.235
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.321
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C2H Ethynyl radical 3 Π 372 268 -104 1.389
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.673
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.637
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.422
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
HClO4 perchloric acid 12 A" 191 152 -39 1.256
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.329
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.299
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.430
C3 carbon trimer 3 Πu 63 -90 -153 -0.706
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.236
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 312 -193 1.619
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.595
H3O+ hydronium cation 2 A1 954 729 -226 1.310
C2H4O4 Formic acid dimer 2 Ag 2949 1963 -986 1.502
C2H4O4 Formic acid dimer 13 Au 1050 78 -972 13.502
C2H4O4 Formic acid dimer 18 Bu 2939 2165 -773 1.357
C2H4O4 Formic acid dimer 24 Bu 268 458 190 0.585
ClOO chloroperoxy radical 3 A' 201 323 122 0.623
B2H6 Diborane 14 B2u 368 267 -101 1.379
H2OH2O water dimer 6 A' 311 471 160 0.661
H2OH2O water dimer 7 A' 143 268 125 0.534
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 10 A" 523 774 251 0.675
H2OH2O water dimer 11 A" 108 180 72 0.600
H2OH2O water dimer 12 A" 88 50 -38 1.754
H2POH Phosphinous acid 9 A" 375 258 -118 1.457
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
CH3BO Borane, methyloxo- 7 E 897 1359 462 0.660