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 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
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
CF2CCl2 difluorodichloroethylene 7 B1 1327 586 -741 2.265
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.111
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.273
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.800
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
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 337 -872 3.587
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.321
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
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
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
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.282
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
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
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 313 -192 1.615
SF5Cl sulfur chloropentafluoride 11 E 397 248 -149 1.600
C2H4O4 Formic acid dimer 13 Au 1050 73 -977 14.354
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624
CH3BO Borane, methyloxo- 7 E 897 1393 497 0.644