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 PBEPBE/cc-pVTZ
Calculated values were scaled by 0.9931.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3CONH2 Acetamide 20 A 259 120 -139 2.152
CH3COOH Acetic acid 18 A" 93 65 -28 1.435
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
C2H4+ Ethylene cation 4 Au 84 -646 -730 -0.130
CHONH2 formamide 12 A" 289 189 -99 1.525
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.358
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.441
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
CF2CCl2 difluorodichloroethylene 7 B1 1327 555 -772 2.390
CF2CCl2 difluorodichloroethylene 8 B1 989 313 -676 3.162
CF2CCl2 difluorodichloroethylene 11 B2 564 439 -125 1.285
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.808
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
C3H6O 2-Propen-1-ol 23 A 277 227 -50 1.221
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH3OCHO methyl formate 18 A" 130 103 -27 1.258
C5H8 Cyclopentene 18 A' 254 136 -118 1.867
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C2H2N4 sym-tetrazine 18 B3u 254 118 -136 2.156
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 520 169 0.675
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.656
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.326
C6F6 hexafluorobenzene 8 B2g 243 178 -65 1.364
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.348
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.236
C4H6O2 2,3-Butanedione 13 Au 1111 902 -209 1.232
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.437
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.496
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 -25 -114 -3.660
C3H6O Oxetane 23 B2 1228 997 -231 1.232
HCNO fulminic acid 5 Π 224 -221 -445 -1.013
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 A" 186 141 -45 1.318
C2F2 difluoroacetylene 4 Πg 270 202 -68 1.336
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.324
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
CH3OO methylperoxy radical 12 A" 170 123 -47 1.386
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.501
C3H3 Propargyl radical 7 B1 490 405 -85 1.210
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
HClO4 perchloric acid 12 A" 191 148 -43 1.292
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
ClF3 Chlorine trifluoride 3 A1 328 266 -62 1.235
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.472
SF5 Sulfur pentafluoride 9 E 387 313 -74 1.237
C3 carbon trimer 3 Πu 63 -57 -121 -1.106
C4 Carbon tetramer 4 Πg 323 209 -114 1.548
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.385
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.674
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.136
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.236
ClOO chloroperoxy radical 3 A' 201 293 91 0.688
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
ClONO chlorine nitrite 4 A' 406 292 -114 1.392
ClONO chlorine nitrite 5 A' 270 156 -114 1.735
CH3BO Borane, methyloxo- 7 E 897 1395 499 0.643
HSO3 HOSO2 3 A 1296 1063 -233 1.219