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

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.616
CH3COOH Acetic acid 18 A" 93 66 -27 1.416
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 325 111 0.658
C2H4+ Ethylene cation 4 Au 84 -825 -909 -0.102
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.421
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.596
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.224
CF2CCl2 difluorodichloroethylene 7 B1 1327 587 -740 2.260
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.125
CF2CCl2 difluorodichloroethylene 11 B2 564 447 -117 1.262
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.860
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.569
CH3OCHO methyl formate 18 A" 130 107 -23 1.220
C5H8 Cyclopentene 18 A' 254 169 -85 1.500
C4H4N2 Pyridazine 13 A2 421 337 -84 1.249
C2H2N4 sym-tetrazine 5 Au 335 264 -71 1.269
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.026
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 532 181 0.660
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 330 -879 3.661
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 411 -122 1.298
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.379
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.336
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
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
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
BrF5 bromine pentafluoride 6 B2 281 192 -89 1.460
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
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.408
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
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.416
SF5Cl sulfur chloropentafluoride 7 B2 505 297 -208 1.698
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.687
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 13 Au 1050 81 -969 13.004
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 368 257 -111 1.431
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
CH3BO Borane, methyloxo- 7 E 897 1383 486 0.649
HSO3 HOSO2 3 A 1296 1045 -251 1.240