return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 QCISD/6-311G**
Calculated values were scaled by 0.9541.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 165 52 0.683
CH3OH Methyl alcohol 12 torsion A" 200 327 127 0.612
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.680
C6H6 Benzene 8 B2g 703 488 -215 1.440
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 325 111 0.658
C2H4+ Ethylene cation 4 torsion Au 84 -226 -310 -0.372
CH2I2 Diiodomethane 3 A1 704 467 -237 1.507
CH2I2 Diiodomethane 4 A1 285 116 -169 2.463
CH2I2 Diiodomethane 7 B1 896 704 -192 1.272
CH2I2 Diiodomethane 9 B2 738 569 -169 1.298
CHONH2 formamide 12 torsion A" 289 -278 -567 -1.037
CH3SCH3+ dimethyl sulfide cation 15 B1 172 130 -42 1.319
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 53 -22 1.427
CH3COOCH3 methyl acetate 27 torsion A" 110 52 -58 2.116
C10H8 naphthalene 12 Au 581 455 -126 1.278
C10H8 naphthalene 27 B2g 770 418 -352 1.841
C10H8 naphthalene 28 B2g 461 -213 -674 -2.159
C9H8 Indene 40 A" 690 533 -157 1.295
C6H5CHO benzaldehyde 32 A" 688 495 -193 1.391
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 452 -235 1.521
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.264
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.529
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 2978 2707 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.392
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.112
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 643 -803 2.250
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 751 -693 1.923
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1436 710 0.505
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1440 810 0.437
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2984 2733 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2991 2789 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 115 -2895 26.079
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 748 -2262 4.027
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 966 -293 1.303
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3059 2936 0.040
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.716
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.426
CH2ClCHO chloroacetaldehyde 15 A" 59 148 89 0.398
C6H5Cl chlorobenzene 18 B1 685 473 -212 1.448
C5H12 Pentane 23 A2 131 91 -40 1.444
CHSNH2 thioformamide 12 A" 393 62 -331 6.297
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 143 -50 1.347
C3F6 hexafluoropropene 21 A" 60 36 -24 1.650
C5H8 Cyclopentene 18 torsion A' 254 166 -88 1.530
NH2CN cyanamide 5 torsion A' 408 685 277 0.595
C4H2 Diacetylene 7 Πg 482 193 -289 2.492
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
CH3CCCH3 2-Butyne 16 E" 371 293 -78 1.266
C3H6O Oxetane 18 B1 90 50 -40 1.798
C3O2 Carbon suboxide 7 Πu 61 -53 -114 -1.142
HCNO fulminic acid 5 torsion Π 224 171 -53 1.311
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 449 -223 1.496
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.660
HCCCl Chloroacetylene 5 Π 326 247 -79 1.321
P(CH3)3 trimethylphosphine 22 E 259 186 -73 1.391
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 -99 -549 -4.533
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 253 -84 1.333
NaOH sodium hydroxide 3 torsion Π 300 216 -84 1.390
ZnO zinc monoxide 1 Σ 720 555 -165 1.297
ZnS Zinc sulfide 1 Σ 455 344 -111 1.323
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.558
C2H+ Ethynyl cation 3 Π 550 785 236 0.700
CH3 Methyl radical 2 torsion A2" 606 413 -194 1.469
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.541
HCCN cyanomethylene 5 Π 129 -389 -518 -0.331
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.344
CH2Cl chloromethyl radical 4 B1 402 -145 -547 -2.779
C2Cl2 dichloroacetylene 4 Πg 333 152 -181 2.190
BF3+ boron trifluoride cation 5 B2 1791 407 -1384 4.400
NF3 Nitrogen trifluoride 1 A1 1032 645 -387 1.601
NF3 Nitrogen trifluoride 2 A1 647 1028 381 0.630
NF3 Nitrogen trifluoride 3 E 907 491 -416 1.846
NF3 Nitrogen trifluoride 4 E 492 949 457 0.518
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.089
CaF2 Calcium difluoride 2 A1 120 55 -65 2.183
ZnCl Zinc monochloride 1 Σ 388 298 -90 1.302
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.352
BCl3+ Boron Trichloride cation 3 E' 1104 705 -399 1.567
N2O3 Dinitrogen trioxide 9 torsion A" 63 137 74 0.460
Li2O dilithium oxide 3 Πu 112 55 -56 2.025
SiC2 Silicon dicarbide 3 B2 196 62 -134 3.150
C3 carbon trimer 3 Πu 63 34 -29 1.851
TiO Titanium monoxide 1 Σ 1000 3151 2151 0.317
C4 Carbon tetramer 4 Πg 323 248 -75 1.300
SiH2D2 silane-d2 6 B1 2183 1588 -595 1.375
SiH2D2 silane-d2 8 B2 1601 2197 596 0.729
BrO+ Bromine monoxide cation 1 Σ 840 563 -277 1.493
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.456
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.526
B4H10 Tetraborane(10) 19 A2 662 393 -269 1.686
Cl3- trichloride anion 2 Σu 327 186 -141 1.761
B5H9 pentaborane9 13 B1 240 584 344 0.411
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1059 -350 1.330
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.651
H2POH Phosphinous acid 9 A" 375 257 -118 1.461
Mg2 Magnesium diatomic 1 Σg 48 14 -34 3.334
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2198 577 0.738
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.593
ONNO NO dimer 3 A1 135 311 177 0.432
ONNO NO dimer 4 torsion A2 117 218 101 0.536
ONNO NO dimer 6 B2 429 684 255 0.628