return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 QCISD/6-31G**
Calculated values were scaled by 0.9414.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 210 65 0.692
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.623
CH3COCH3 Acetone 12 torsion A2 77 49 -28 1.575
C6H6 Benzene 8 B2g 703 539 -164 1.303
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 307 93 0.698
C2H4+ Ethylene cation 4 torsion Au 84 -202 -287 -0.415
C2H2 Acetylene 4 Πg 612 438 -174 1.397
CHONH2 formamide 12 torsion A" 289 -139 -428 -2.073
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.299
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.388
CH3COOCH3 methyl acetate 27 torsion A" 110 70 -40 1.570
C10H8 naphthalene 27 B2g 770 424 -346 1.817
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 526 -169 1.322
C6H5NO2 Nitrobenzene 22 B1 675 521 -154 1.297
C6H5CHO benzaldehyde 32 A" 688 537 -151 1.281
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 521 -166 1.320
C6H4O2 parabenzoquinone 17 B2g 241 173 -68 1.390
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.336
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 188 -2772 15.776
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 240 -2720 12.344
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 623 -823 2.319
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 742 -702 1.946
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1453 727 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1457 827 0.432
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2991 2740 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3001 2799 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.481
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 736 -2274 4.092
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 951 -308 1.323
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3051 2288 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3075 2952 0.040
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
CH2ClCHO chloroacetaldehyde 15 A" 59 143 84 0.413
C6H5Cl chlorobenzene 18 B1 685 530 -155 1.292
C5H12 Pentane 23 A2 131 101 -30 1.295
CHSNH2 thioformamide 12 A" 393 267 -126 1.473
C3F6 hexafluoropropene 21 A" 60 32 -28 1.863
C5H8 Cyclopentene 18 torsion A' 254 159 -95 1.593
NH2CN cyanamide 5 torsion A' 408 636 228 0.642
C4H6O2 2,3-Butanedione 21 torsion Bg 240 113 -127 2.121
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C6H5F Fluorobenzene 18 B1 685 530 -155 1.292
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 16 A" 984 758 -226 1.298
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.889
C3H6O Oxetane 18 B1 90 -53 -143 -1.702
HCNO fulminic acid 5 torsion Π 224 -102 -326 -2.199
C6H4F2 1,4-difluorobenzene 16 B2g 692 514 -178 1.346
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 518 -154 1.297
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.610
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
HCCCl Chloroacetylene 5 Π 326 231 -95 1.409
P(CH3)3 trimethylphosphine 22 E 259 191 -68 1.357
C6H6 Benzvalene 10 A1 996 747 -249 1.333
C2F2 difluoroacetylene 4 Πg 270 195 -75 1.384
H2CS- thioformaldehyde anion 4 B1 450 -160 -610 -2.816
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 215 -122 1.569
GeO2 Germanium dioxide 3 Πu 196 150 -45 1.300
NaOH sodium hydroxide 3 torsion Π 300 99 -201 3.029
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.601
CH3 Methyl radical 2 torsion A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 torsion A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 856 -280 1.327
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 117 -147 2.248
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 85 -273 4.191
HCCN cyanomethylene 5 Π 129 -486 -615 -0.265
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
CH2Cl chloromethyl radical 4 B1 402 -178 -580 -2.263
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.874
HClO4 perchloric acid 12 A" 191 143 -48 1.333
BF3+ boron trifluoride cation 5 B2 1791 396 -1394 4.518
CuCl Copper monochloride 1 Σ 414 263 -151 1.575
FOOF Perfluoroperoxide 1 A 1210 946 -264 1.280
NF3 Nitrogen trifluoride 1 A1 1032 615 -417 1.678
NF3 Nitrogen trifluoride 2 A1 647 1004 357 0.645
NF3 Nitrogen trifluoride 3 E 907 464 -443 1.956
NF3 Nitrogen trifluoride 4 E 492 934 442 0.527
BeBr2 Beryllium bromide 3 Πu 207 335 128 0.618
OClO- Chlorine dioxide anion 2 A1 418 319 -99 1.311
BCl3+ Boron Trichloride cation 3 E' 1104 707 -397 1.562
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.474
NaO2 Sodium superoxide 3 B2 333 236 -96 1.407
Li2O dilithium oxide 3 Πu 112 42 -69 2.647
SiC2 Silicon dicarbide 3 B2 196 78 -118 2.512
C3 carbon trimer 3 Πu 63 46 -17 1.367
TiO Titanium monoxide 1 Σ 1000 4403 3403 0.227
C4 Carbon tetramer 4 Πg 323 252 -71 1.281
CuF Copper monofluoride 1 Σ 615 471 -143 1.304
SiH2D2 silane-d2 6 B1 2183 1574 -609 1.387
SiH2D2 silane-d2 8 B2 1601 2177 576 0.735
ZnH2 Zinc hydride 3 Πu 633 462 -171 1.370
BrO+ Bromine monoxide cation 1 Σ 840 576 -264 1.458
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.522
B4H10 Tetraborane(10) 19 A2 662 415 -247 1.594
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
Cl3- trichloride anion 2 Σu 327 219 -108 1.493
B5H9 pentaborane9 13 B1 240 607 367 0.396
B5H9 pentaborane9 16 B2 1036 785 -251 1.319
B5H9 pentaborane9 18 B2 600 467 -133 1.286
B5H9 pentaborane9 22 E 1409 1080 -329 1.305
CaS Calcium sulfide 1 Σ 459 359 -100 1.277
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.638
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.676
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 14 -34 3.520
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.403
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
H2CNCN cyanamide, methylene 3 A' 2208 2983 775 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2178 557 0.744
SNO Nitrogen oxide sulfide 3 A' 792 485 -308 1.635
ONNO NO dimer 2 A1 239 348 108 0.688
ONNO NO dimer 3 A1 135 318 184 0.423
ONNO NO dimer 4 torsion A2 117 214 97 0.546
ONNO NO dimer 6 B2 429 671 242 0.639
ZnCN Zinc monocyanide 3 Π 212 80 -132 2.636