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 HSEh1PBE/6-31G*
Calculated values were scaled by 0.951.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
CH3COOH Acetic acid 18 A" 93 73 -20 1.278
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3COCH3 Acetone 12 A2 77 23 -54 3.330
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H4+ Ethylene cation 2 Ag 1488 3034 1545 0.491
C2H4+ Ethylene cation 11 B1u 2979 1413 -1566 2.109
HCN+ hydrogen cyanide cation 2 Σ 1800 3099 1299 0.581
C2H5Br Ethyl bromide 4 A' 1451 2983 1532 0.486
C2H5Br Ethyl bromide 5 A' 1451 2923 1472 0.496
C2H5Br Ethyl bromide 6 A' 1386 2923 1537 0.474
C2H5Br Ethyl bromide 9 A' 964 1438 474 0.671
C2H5Br Ethyl bromide 10 A' 583 1438 855 0.406
C2H5Br Ethyl bromide 11 A' 290 1364 1074 0.213
CHONH2 formamide 12 A" 289 139 -150 2.076
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.450
CH3COCH2CH3 2-Butanone 33 A" 87 -25 -112 -3.438
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.354
CF2CCl2 difluorodichloroethylene 7 B1 1327 578 -749 2.298
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.114
CF2CCl2 difluorodichloroethylene 11 B2 564 442 -122 1.275
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.824
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
C4H8S Thiophene, tetrahydro- 3 A 2922 1316 -1606 2.220
C4H8S Thiophene, tetrahydro- 4 A 2862 1265 -1597 2.262
C4H8S Thiophene, tetrahydro- 6 A 1441 1013 -428 1.423
C4H8S Thiophene, tetrahydro- 7 A 1321 870 -451 1.518
C4H8S Thiophene, tetrahydro- 8 A 1276 675 -601 1.890
C4H8S Thiophene, tetrahydro- 9 A 1213 281 -932 4.314
C4H8S Thiophene, tetrahydro- 10 A 1131 2981 1850 0.379
C4H8S Thiophene, tetrahydro- 11 A 1023 1436 413 0.712
C4H8S Thiophene, tetrahydro- 17 A 290 499 209 0.582
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 515 164 0.681
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 336 -873 3.595
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
CH2NN diazomethane 2 A1 2101 3083 982 0.682
CH2NN diazomethane 3 A1 1415 2162 747 0.654
CH2NN diazomethane 4 A1 1175 2162 987 0.543
C6F6 hexafluorobenzene 7 B2g 715 507 -208 1.410
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.376
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.337
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.338
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.390
C3H6O Oxetane 18 B1 90 36 -54 2.521
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
NaOH sodium hydroxide 3 Π 300 -145 -445 -2.067
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C2H+ Ethynyl cation 3 Π 550 893 343 0.616
CH3 Methyl radical 2 A2" 606 441 -166 1.376
HOCO Hydrocarboxyl radical 2 A' 1797 3408 1611 0.527
HOCO Hydrocarboxyl radical 3 A' 1261 1832 571 0.688
HOCO Hydrocarboxyl radical 4 A' 1088 1832 744 0.594
HOCO Hydrocarboxyl radical 5 A' 620 1260 640 0.492
CH2OH Hydroxymethyl radical 9 A 234 423 189 0.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.765
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.581
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
H2O+ water cation 2 A1 1408 3184 1776 0.442
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.330
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.619
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.374
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
C3 carbon trimer 3 Πu 63 136 72 0.467
CaOH Calcium monohydroxide 2 Σ 353 602 249 0.586
CaOH Calcium monohydroxide 3 Π 609 340 -269 1.791
Cu2 Copper dimer 1 Σg 265 384 120 0.688
NH2- amino anion 2 A1 1523 2960 1437 0.515
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.402
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
C2H4O4 Formic acid dimer 13 Au 1050 72 -978 14.683
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 129 -72 1.560
AlH4- Aluminum tetrahydride anion 4 T2 771 1586 815 0.486
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 11 A" 108 165 57 0.653
H2OH2O water dimer 12 A" 88 30 -58 2.955
H2POH Phosphinous acid 9 A" 375 250 -125 1.499
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Al2 Aluminum diatomic 1 Σg 286 207 -79 1.379
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1414 517 0.634