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 0.9465.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.674
C4H10O Ethoxy ethane 12 A1 240 188 -52 1.276
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.509
CH3OH Methyl alcohol 12 torsion A" 200 330 130 0.606
C6H6 Benzene 8 B2g 703 541 -162 1.300
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 309 95 0.693
C2H4+ Ethylene cation 4 torsion Au 84 138 54 0.609
C2H2 Acetylene 4 Πg 612 420 -192 1.458
HCN+ hydrogen cyanide cation 1 Σ 3050 3500 450 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2712 912 0.664
CHONH2 formamide 12 torsion A" 289 -184 -473 -1.570
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.292
C3F8 perfluoropropane 13 A2 276 215 -61 1.285
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.323
CH3COCH2CH3 2-Butanone 33 torsion A" 87 42 -45 2.086
CH3COOCH3 methyl acetate 27 torsion A" 110 80 -30 1.374
C10H8 naphthalene 27 B2g 770 428 -342 1.799
C10H8 naphthalene 28 B2g 461 362 -99 1.273
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 528 -167 1.317
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 525 -162 1.309
C6H4O2 parabenzoquinone 17 B2g 241 188 -53 1.279
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.284
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.489
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.410
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.178
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 636 -810 2.274
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 757 -687 1.906
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1459 733 0.498
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1462 832 0.431
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2981 2730 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2991 2789 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.223
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 742 -2268 4.054
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 959 -300 1.313
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3062 2939 0.040
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.788
CH2ClCHO chloroacetaldehyde 15 torsion A 27 39 12 0.687
CH2ClCHO chloroacetaldehyde 15 A" 59 145 86 0.407
C6H5Cl chlorobenzene 18 B1 685 533 -152 1.284
C5H12 Pentane 23 A2 131 103 -28 1.274
CHSNH2 thioformamide 12 A" 393 264 -129 1.489
C3F6 hexafluoropropene 21 A" 60 33 -27 1.818
C5H8 Cyclopentene 18 torsion A' 254 158 -96 1.612
NH2CN cyanamide 5 torsion A' 408 663 255 0.615
C4H6O2 2,3-Butanedione 21 torsion Bg 240 124 -116 1.933
C4H2 Diacetylene 7 Πg 482 357 -125 1.351
C4H2 Diacetylene 8 Πu 630 496 -134 1.269
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1024 -367 1.359
C6H5F Fluorobenzene 18 B1 685 539 -146 1.270
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 20 A" 315 231 -84 1.366
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.319
CH3CCCH3 2-Butyne 16 E" 371 228 -143 1.628
C3H6O Oxetane 18 B1 90 -41 -131 -2.172
C6H4F2 1,4-difluorobenzene 16 B2g 692 536 -156 1.292
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 524 -148 1.282
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.570
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
HCCCl Chloroacetylene 5 Π 326 229 -97 1.421
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.335
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 92 -25 1.269
CO+ carbon monoxide cation 1 Σ 2184 2592 409 0.842
C6H6 Benzvalene 10 A1 996 750 -246 1.329
H2CS- thioformaldehyde anion 4 B1 450 -109 -559 -4.114
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 222 -115 1.518
NaOH sodium hydroxide 3 torsion Π 300 161 -139 1.862
CH2NH+ Methanimine cation 4 A' 1370 1779 409 0.770
CN Cyano radical 1 Σ 2042 2521 479 0.810
C2H Ethynyl radical 2 Σ 1841 2253 412 0.817
C2H Ethynyl radical 3 torsion Π 372 732 361 0.507
CH3 Methyl radical 2 torsion A2" 606 410 -197 1.480
CH2OH Hydroxymethyl radical 8 torsion A 482 705 223 0.683
CH2OH Hydroxymethyl radical 9 torsion A 234 416 182 0.563
HCCN cyanomethylene 5 Π 129 -469 -597 -0.275
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.325
CH2Cl chloromethyl radical 4 B1 402 -168 -570 -2.395
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
BF3+ boron trifluoride cation 5 B2 1791 3549 1758 0.505
N2 Nitrogen diatomic 1 Σg 2330 1634 -696 1.426
HN3+ Hydrazoic acid cation 2 A' 1850 2913 1063 0.635
FOOF Perfluoroperoxide 1 A 1210 946 -264 1.280
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.613
HOCl+ hypochlorous acid cation 3 A' 830 1242 412 0.668
O3 Ozone 3 B2 1042 1674 632 0.623
NO Nitric oxide 1 Σ 1876 3120 1244 0.601
NO2 Nitrogen dioxide 3 B2 1618 3757 2139 0.431
N2O3 Dinitrogen trioxide 9 torsion A" 63 136 73 0.463
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.681
NaO2 Sodium superoxide 3 B2 333 551 218 0.605
VO Vanadium monoxide 1 Σ 1002 1863 861 0.538
Li2O dilithium oxide 3 Πu 112 81 -31 1.381
SiC2 Silicon dicarbide 3 B2 196 -158 -354 -1.244
C3 carbon trimer 3 Πu 63 101 37 0.629
LiO2 Lithium dioxide 3 B2 509 741 232 0.687
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.395
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
ZnH2 Zinc hydride 3 Πu 633 486 -147 1.302
PO Phosphorus monoxide 1 Σ 1220 3054 1834 0.400
FOO Dioxygen monofluoride radical 1 A' 1487 2454 967 0.606
FOO Dioxygen monofluoride radical 2 A' 579 1146 566 0.506
FOO Dioxygen monofluoride radical 3 A' 376 617 241 0.609
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.395
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.469
B4H10 Tetraborane(10) 19 A2 662 417 -245 1.587
B4H10 Tetraborane(10) 36 B2 236 362 126 0.651
Cl3- trichloride anion 2 Σu 327 214 -113 1.525
B5H9 pentaborane9 13 B1 240 610 370 0.394
B5H9 pentaborane9 16 B2 1036 785 -251 1.320
B5H9 pentaborane9 22 E 1409 1081 -328 1.303
CaS Calcium sulfide 1 Σ 459 351 -108 1.308
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.624
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.634
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 310 262 0.154
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2231 610 0.727
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.578
ONNO NO dimer 3 A1 135 320 185 0.421
ONNO NO dimer 4 torsion A2 117 227 110 0.516
ONNO NO dimer 6 B2 429 679 250 0.632
ClONO chlorine nitrite 4 A' 406 595 189 0.682
ZnCN Zinc monocyanide 3 Π 212 75 -137 2.844
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.667
NSO sulfinyl amidogen 2 A' 1010 767 -243 1.316