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 LSDA/6-311G*
Calculated values were scaled by 0.9837.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.569
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 16 Au 48 32 -16 1.509
C4H6O2 2,3-Butanedione 21 Bg 240 75 -165 3.198
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C3H6O Oxetane 18 B1 90 -9 -99 -9.640
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
HCNO fulminic acid 5 Π 224 -107 -331 -2.095
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.352
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 157 -293 2.865
LiOH lithium hydroxide 3 Π 257 378 122 0.678
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.339
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.342
C2H Ethynyl radical 3 Π 372 158 -214 2.354
CH3 Methyl radical 2 A2" 606 491 -116 1.236
CH2OH Hydroxymethyl radical 9 A 234 438 204 0.534
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.654
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.393
HCCN cyanomethylene 5 Π 129 -106 -235 -1.214
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 251 -82 1.325
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.226
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
ZnCl Zinc monochloride 1 Σ 391 288 -102 1.355
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.316
S8 Octasulfur 3 B1 411 315 -96 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.409
SF5 Sulfur pentafluoride 3 A1 554 451 -103 1.227
SF5 Sulfur pentafluoride 9 E 387 302 -85 1.281
C3 carbon trimer 3 Πu 63 -81 -145 -0.778
ClOOCl Dichlorine dioxide 1 A 750 1212 462 0.619
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
H3O+ hydronium cation 2 A1 954 558 -396 1.710
ZnH Zinc monohydride 1 Σ 1608 1163 -445 1.383
C2H4O4 Formic acid dimer 2 Ag 2949 2312 -637 1.275
C2H4O4 Formic acid dimer 24 Bu 268 385 117 0.696
ClOO chloroperoxy radical 3 A' 201 311 109 0.648
B2H6 Diborane 14 B2u 369 257 -112 1.434
H2OH2O water dimer 6 A' 311 513 202 0.606
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 855 332 0.612
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -126 -214 -0.698
H2POH Phosphinous acid 9 A" 375 249 -126 1.505
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
ClOF3 Chlorine trifluoride oxide 5 A' 319 257 -62 1.243
ClOF3 Chlorine trifluoride oxide 6 A' 224 180 -44 1.247
ClOF3 Chlorine trifluoride oxide 9 A" 412 334 -78 1.233
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
ClONO chlorine nitrite 4 A' 406 329 -77 1.233
ClONO chlorine nitrite 5 A' 270 161 -109 1.672
HSO3 HOSO2 3 A 1296 1045 -251 1.240