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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 19 B1 396 320 -76 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 179 -83 1.464
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.262
CH3NO2 Methane, nitro- 11 A" 1583 3081 1498 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
CH3COOCH3 methyl acetate 27 A" 110 28 -82 3.982
CF2CCl2 difluorodichloroethylene 7 B1 1327 572 -755 2.319
CF2CCl2 difluorodichloroethylene 8 B1 989 314 -675 3.149
CF2CCl2 difluorodichloroethylene 11 B2 564 437 -127 1.290
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.827
C6H5CHO benzaldehyde 19 A' 1026 810 -216 1.266
C6H5CHO benzaldehyde 20 A' 996 638 -358 1.562
C6H5CHO benzaldehyde 21 A' 825 606 -219 1.360
C6H5CHO benzaldehyde 22 A' 649 428 -221 1.516
C6H5CHO benzaldehyde 23 A' 617 215 -402 2.873
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 A" 332 189 -143 1.758
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C5H12 Pentane 23 A2 131 103 -28 1.275
C5H8 Cyclopentene 18 A' 254 123 -131 2.064
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 540 189 0.650
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 327 -882 3.699
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 397 -136 1.342
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.351
C6F6 hexafluorobenzene 20 E2u 175 132 -43 1.329
C4H2 Diacetylene 7 Πg 482 -61 -543 -7.934
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.096
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 18 B1 90 51 -39 1.770
C3H6O Oxetane 23 B2 1228 991 -237 1.240
HCNO fulminic acid 5 Π 224 122 -102 1.840
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.305
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.347
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
CH3OO methylperoxy radical 12 A" 170 125 -45 1.359
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 176 -88 1.503
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.397
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
HClO4 perchloric acid 12 A" 191 129 -62 1.483
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.415
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
SF5 Sulfur pentafluoride 3 A1 554 446 -108 1.243
SF5 Sulfur pentafluoride 9 E 387 294 -93 1.315
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
BH3NH3 borane ammonia 4 A1 1178 3345 2168 0.352
BH3NH3 borane ammonia 5 A1 603 2360 1757 0.255
BH3NH3 borane ammonia 8 E 2406 3453 1047 0.697
BH3NH3 borane ammonia 9 E 1611 2411 801 0.668
BH3NH3 borane ammonia 10 E 1186 1594 408 0.744
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.707
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
C2H4O4 Formic acid dimer 13 Au 1050 76 -974 13.877
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
H2OH2O water dimer 8 A' 103 149 46 0.690
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
CH3BO Borane, methyloxo- 7 E 897 1385 488 0.647