return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 B3PW91/cc-pVTZ
Calculated values were scaled by 0.9616.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3CONH2 Acetamide 20 A 259 163 -95 1.584
CH3COOH Acetic acid 18 A" 93 71 -22 1.309
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
C2H4+ Ethylene cation 4 Au 84 -478 -562 -0.176
CHONH2 formamide 12 A" 289 210 -78 1.373
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.300
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C4H8S Thiophene, tetrahydro- 5 A 1464 2941 1477 0.498
C4H8S Thiophene, tetrahydro- 6 A 1441 2940 1499 0.490
C4H8S Thiophene, tetrahydro- 7 A 1321 2924 1603 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2924 1648 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1417 529 0.627
C4H8S Thiophene, tetrahydro- 13 A 829 1305 476 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1285 463 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1252 574 0.541
C4H8S Thiophene, tetrahydro- 16 A 472 1235 763 0.382
C4H8S Thiophene, tetrahydro- 17 A 290 1191 901 0.243
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.272
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 651 -164 1.251
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.526
C3H6O Oxetane 18 B1 90 51 -39 1.763
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.262
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 204 -246 2.203
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
CH3OO methylperoxy radical 12 A" 170 126 -44 1.345
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.586
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.783
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.629
HCCN cyanomethylene 5 Π 129 -250 -379 -0.515
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
TiO2 Titanium dioxide 1 A1 959 332 -627 2.889
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624