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Bad vibrational frequency predictions

19 02 11 15 45

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 B3LYP/6-31G(2df,p)
Calculated values were scaled by 0.965.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.295
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.331
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.323
C2H4+ Ethylene cation 4 torsion Au 84 -458 -542 -0.184
CHONH2 formamide 12 torsion A" 289 146 -142 1.972
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.441
C3F8 perfluoropropane 13 A2 276 212 -64 1.303
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -7 -94 -12.802
CH3COOCH3 methyl acetate 27 torsion A" 110 46 -64 2.415
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.541
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.419
CH3CH2CH2CH3 Butane 36 Bu 271 2991 2720 0.091
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.433
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.347
C3F6 hexafluoropropene 21 A" 60 26 -34 2.305
C5H8 Cyclopentene 18 torsion A' 254 129 -125 1.972
C2H4O3 trioxolane124 21 B 193 155 -38 1.246
C3H3N3 1,3,5-Triazine 10 E' 1410 3053 1643 0.462
C3H3N3 1,3,5-Triazine 12 E' 657 1393 736 0.472
C6F6 hexafluorobenzene 7 B2g 719 541 -178 1.330
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.285
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.389
C6H4 Benzyne 24 B2 472 352 -120 1.340
C5H12 Propane, 2,2-dimethyl- 12 T1 203 293 90 0.692
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.263
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.335
C3H6O Oxetane 18 B1 90 69 -21 1.306
HCNO fulminic acid 5 torsion Π 224 96 -128 2.326
Zn(CH3)2 dimethyl zinc 11 E' 134 97 -37 1.387
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.573
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.282
H2CS- thioformaldehyde anion 4 B1 450 -147 -597 -3.051
NaOH sodium hydroxide 3 torsion Π 300 102 -198 2.948
C6H6 Benzvalene 10 A1 996 745 -251 1.337
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.299
CFCl2 dichlorofluoromethyl radical 2 A' 747 565 -182 1.321
C2H+ Ethynyl cation 3 Π 550 785 236 0.700
CH3OO methylperoxy radical 12 torsion A" 170 123 -47 1.377
CH3 Methyl radical 2 torsion A2" 606 454 -153 1.337
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.319
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 151 -113 1.750
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.529
HCCN cyanomethylene 5 Π 129 -224 -353 -0.575
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
CH2Cl chloromethyl radical 4 B1 402 -54 -456 -7.390
BF3+ boron trifluoride cation 5 B2 1791 752 -1039 2.381
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.750
CaF2 Calcium difluoride 2 A1 120 94 -26 1.281
BCl3+ Boron Trichloride cation 3 E' 1104 783 -321 1.411
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.438
AsSe Arsenic monoselenide 1 Σ 280 427 147 0.656
Li2O dilithium oxide 3 Πu 112 165 53 0.677
SiC2 Silicon dicarbide 3 B2 196 108 -88 1.820
C3 carbon trimer 3 Πu 63 166 103 0.382
ZnH2 Zinc hydride 3 Πu 633 398 -235 1.590
ClOO chloroperoxy radical 2 A' 414 328 -86 1.261
ClOO chloroperoxy radical 3 A' 201 116 -85 1.737
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.279
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.458
B4H10 Tetraborane(10) 12 A1 559 203 -356 2.757
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.650
B4H10 Tetraborane(10) 36 B2 236 342 106 0.691
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 455 -145 1.318
B5H9 pentaborane9 22 E 1409 1046 -363 1.346
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.708
H2OH2O water dimer 7 A' 143 208 65 0.686
H2OH2O water dimer 8 A' 103 148 45 0.696
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 -33 -121 -2.637
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.390
ZnCH3 Zinc monomethyl 6 E 315 575 260 0.548
NH2NN+ hydrazoic acid, protonated 6 A' 489 325 -164 1.504
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2232 611 0.726
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.482
SNO Nitrogen oxide sulfide 3 A' 792 489 -303 1.620
ONNO NO dimer 2 A1 239 398 158 0.602
ONNO NO dimer 3 A1 135 306 172 0.439
ONNO NO dimer 4 torsion A2 117 238 121 0.491
ONNO NO dimer 6 B2 429 700 271 0.613
ZnCN Zinc monocyanide 3 Π 212 127 -85 1.666