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 CCD/6-31G**
Calculated values were scaled by 0.9376.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 209 64 0.693
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.626
C2H4+ Ethylene cation 4 torsion Au 84 169 85 0.498
C2H2 Acetylene 4 Πg 612 464 -148 1.320
HCN+ hydrogen cyanide cation 1 Σ 3050 3480 430 0.876
HCN+ hydrogen cyanide cation 2 Σ 1800 2697 897 0.667
CHONH2 formamide 12 torsion A" 289 -144 -432 -2.008
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.292
C3F8 perfluoropropane 13 A2 276 213 -63 1.297
CH3COOCH3 methyl acetate 27 torsion A" 110 78 -32 1.415
C10H8 naphthalene 27 B2g 770 421 -349 1.831
C10H8 naphthalene 28 B2g 461 322 -139 1.431
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 516 -179 1.348
C6H5CHO benzaldehyde 32 A" 688 526 -162 1.309
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 510 -177 1.347
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.345
C6H4O2 parabenzoquinone 30 B3u 109 83 -26 1.309
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.532
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2998 2727 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 188 -2772 15.718
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.291
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 633 -813 2.285
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 753 -691 1.918
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1451 725 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1455 825 0.433
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2988 2737 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2998 2796 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.463
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 734 -2276 4.100
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 952 -307 1.322
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3048 2285 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3072 2949 0.040
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.795
CH2ClCHO chloroacetaldehyde 15 torsion A 27 48 21 0.562
CH2ClCHO chloroacetaldehyde 15 A" 59 143 84 0.413
C6H5Cl chlorobenzene 18 B1 685 519 -166 1.320
CHSNH2 thioformamide 12 A" 393 276 -117 1.425
C3F6 hexafluoropropene 21 A" 60 33 -27 1.835
C5H8 Cyclopentene 18 torsion A' 254 158 -96 1.604
NH2CN cyanamide 5 torsion A' 408 641 233 0.636
C4H6O2 2,3-Butanedione 21 torsion Bg 240 117 -123 2.050
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.370
C6H5F Fluorobenzene 18 B1 685 523 -162 1.311
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 16 A" 984 766 -218 1.285
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.281
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.300
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.884
C3H6O Oxetane 18 B1 90 -44 -134 -2.043
C6H4F2 1,4-difluorobenzene 16 B2g 692 511 -181 1.354
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 508 -164 1.323
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2409 4.599
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
HCCCl Chloroacetylene 5 Π 326 243 -83 1.342
P(CH3)3 trimethylphosphine 22 E 259 191 -68 1.359
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 91 -26 1.286
C6H6 Benzvalene 10 A1 996 748 -248 1.332
H2CS- thioformaldehyde anion 4 B1 450 -114 -564 -3.957
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 223 -114 1.513
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" 171 104 -67 1.639
CN Cyano radical 1 Σ 2042 2497 455 0.818
C2H Ethynyl radical 3 torsion Π 372 720 348 0.516
CH3 Methyl radical 2 torsion A2" 606 388 -219 1.565
CH2OH Hydroxymethyl radical 8 torsion A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.570
HCCN cyanomethylene 5 Π 129 -467 -596 -0.276
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2Cl chloromethyl radical 4 B1 402 -181 -583 -2.218
C2Cl2 dichloroacetylene 4 Πg 333 195 -138 1.704
BF3+ boron trifluoride cation 5 B2 1791 3515 1724 0.509
HN3+ Hydrazoic acid cation 2 A' 1850 2884 1034 0.641
FOOF Perfluoroperoxide 1 A 1210 937 -273 1.292
NF3 Nitrogen trifluoride 1 A1 1032 628 -404 1.644
NF3 Nitrogen trifluoride 2 A1 647 1022 375 0.633
NF3 Nitrogen trifluoride 3 E 907 474 -433 1.915
NF3 Nitrogen trifluoride 4 E 492 963 471 0.511
BeBr2 Beryllium bromide 3 Πu 207 334 127 0.619
HOCl+ hypochlorous acid cation 3 A' 830 1189 359 0.698
O3 Ozone 3 B2 1042 1658 616 0.628
NO Nitric oxide 1 Σ 1876 3090 1214 0.607
NO2 Nitrogen dioxide 2 A1 750 -1832 -2582 -0.409
NO2 Nitrogen dioxide 3 B2 1618 4936 3318 0.328
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.475
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.688
NaO2 Sodium superoxide 3 B2 333 545 213 0.610
VO Vanadium monoxide 1 Σ 1002 1845 843 0.543
Li2O dilithium oxide 3 Πu 112 80 -32 1.394
SiC2 Silicon dicarbide 3 B2 196 -156 -353 -1.256
C3 carbon trimer 3 Πu 63 100 36 0.635
LiO2 Lithium dioxide 3 B2 509 734 225 0.694
S3 Sulfur trimer 2 A1 281 574 293 0.489
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 633 473 -160 1.337
PO Phosphorus monoxide 1 Σ 1220 3026 1805 0.403
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.426
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.526
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.591
B4H10 Tetraborane(10) 36 B2 236 352 116 0.671
Cl3- trichloride anion 2 Σu 327 212 -115 1.540
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 467 -133 1.285
B5H9 pentaborane9 22 E 1409 1080 -329 1.305
CaS Calcium sulfide 1 Σ 459 347 -111 1.321
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.650
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 14 -34 3.447
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.395
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
H2CNCN cyanamide, methylene 3 A' 2208 2983 775 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2211 590 0.733
SNO Nitrogen oxide sulfide 1 A' 1527 497 -1030 3.071
ONNO NO dimer 3 A1 135 317 182 0.425
ONNO NO dimer 4 torsion A2 117 225 108 0.521
ONNO NO dimer 6 B2 429 672 243 0.638
ClONO chlorine nitrite 4 A' 406 590 184 0.689
ZnCN Zinc monocyanide 3 Π 212 74 -138 2.871
ONONO Nitrosyl nitrite 9 B2 380 564 184 0.674
NSO sulfinyl amidogen 2 A' 1010 760 -250 1.329