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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 MP2/6-31+G**
Calculated values were scaled by 0.9406.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.658
C6H6 Benzene 8 B2g 703 202 -501 3.477
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 313 99 0.685
C2H4+ Ethylene cation 4 torsion Au 84 -103 -187 -0.816
C2H2 Acetylene 4 Πg 612 432 -180 1.417
HCN+ hydrogen cyanide cation 1 Σ 3050 3743 693 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2783 983 0.647
CHONH2 formamide 12 torsion A" 289 -127 -416 -2.276
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.287
C3F8 perfluoropropane 13 A2 276 213 -63 1.293
C2Br4 tetrabromoethene 7 B2g 464 916 452 0.507
C13H10 Fluorene 29 A2 566 290 -276 1.952
C13H10 Fluorene 30 A2 430 171 -259 2.517
C13H10 Fluorene 31 A2 270 109 -161 2.486
C13H10 Fluorene 32 A2 129 -267 -396 -0.483
C9H8 Indene 40 A" 690 418 -273 1.653
C9H8 Indene 41 A" 549 342 -207 1.606
C9H8 Indene 43 A" 388 178 -210 2.181
C9H8 Indene 44 A" 206 152 -54 1.354
C9H8 Indene 45 A" 189 -518 -707 -0.364
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 390 -305 1.784
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 112 -392 4.517
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -847 -999 -0.179
C6H5CN phenyl cyanide 19 B1 688 421 -267 1.635
C6H5CN phenyl cyanide 20 B1 542 330 -212 1.642
C6H5CN phenyl cyanide 21 B1 372 204 -168 1.826
C6H5CN phenyl cyanide 22 B1 141 107 -34 1.321
C6H5CHO benzaldehyde 32 A" 688 376 -312 1.830
C6H5CHO benzaldehyde 33 A" 450 351 -99 1.282
C6H5CHO benzaldehyde 34 A" 400 272 -128 1.473
C6H5CHO benzaldehyde 36 torsion A" 111 86 -25 1.288
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 250 -437 2.743
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -596 -894 -0.500
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 347 -138 1.398
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 89 -33 1.373
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 3016 2745 0.090
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.771
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.551
CH2ClCHO chloroacetaldehyde 15 A" 59 140 81 0.421
C6H5Cl chlorobenzene 18 B1 685 395 -289 1.732
C6H5Cl chlorobenzene 19 B1 467 245 -222 1.906
C5H12 Pentane 23 A2 131 97 -34 1.347
CHSNH2 thioformamide 12 A" 393 213 -180 1.847
C3F6 hexafluoropropene 21 A" 60 32 -28 1.900
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 98 -46 1.472
C6F6 hexafluorobenzene 7 B2g 719 176 -543 4.089
C6F6 hexafluorobenzene 8 B2g 205 -635 -840 -0.323
C6F6 hexafluorobenzene 19 E2u 645 505 -140 1.278
C4H6O2 2,3-Butanedione 16 torsion Au 48 36 -12 1.326
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.303
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.413
C6H5F Fluorobenzene 18 B1 685 458 -227 1.496
C6H5F Fluorobenzene 19 B1 500 331 -169 1.513
C3H6O Oxetane 18 B1 90 -107 -197 -0.838
C3O2 Carbon suboxide 7 Πu 61 127 66 0.480
HCNO fulminic acid 5 torsion Π 224 -341 -565 -0.658
C6H4F2 1,4-difluorobenzene 16 B2g 692 394 -298 1.756
C6H4F2 1,4-difluorobenzene 18 B2g 374 287 -87 1.303
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 356 -176 1.494
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 372 -300 1.805
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 147 -286 2.946
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -395 -570 -0.443
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2419 4.670
HCCCl Chloroacetylene 5 Π 326 158 -168 2.057
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.374
CO+ carbon monoxide cation 1 Σ 2184 2720 536 0.803
C6H6 Benzvalene 10 A1 996 736 -260 1.354
C2F2 difluoroacetylene 4 Πg 270 211 -59 1.282
H2CS- thioformaldehyde anion 4 B1 450 268 -182 1.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.845
CH2NH+ Methanimine cation 4 A' 1370 1799 429 0.762
CN Cyano radical 1 Σ 2042 2687 645 0.760
C6H5O phenoxy radical 19 B1 472 358 -114 1.318
C2H Ethynyl radical 2 Σ 1841 2325 484 0.792
C2H Ethynyl radical 3 torsion Π 372 751 379 0.495
CH3 Methyl radical 2 torsion A2" 606 445 -161 1.363
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 22 B1 818 548 -270 1.492
C6H8 (Z)-hexa-1,3,5-triene 23 B1 589 70 -519 8.389
C6H8 (Z)-hexa-1,3,5-triene 28 B2 3050 1594 -1456 1.913
C6H8 (Z)-hexa-1,3,5-triene 34 B2 950 649 -301 1.464
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 329 -150 1.455
HCCN cyanomethylene 5 Π 129 -574 -703 -0.225
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
C6H6 Trimethylenecycopropane 10 A2" 212 155 -57 1.371
C6H6 Trimethylenecycopropane 20 E" 340 233 -107 1.459
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1007 304 0.698
CH2Cl chloromethyl radical 4 B1 402 -148 -550 -2.709
HNC+ hydrogen isocyanide cation 2 Σ 2195 2645 450 0.830
SiO2 silicon dioxide 3 Πu 273 202 -70 1.348
BF3+ boron trifluoride cation 5 B2 1791 3380 1589 0.530
O2+ diatomic oxygen cation 1 Σg 1873 1273 -600 1.472
HN3+ Hydrazoic acid cation 2 A' 1850 3192 1342 0.580
FOOF Perfluoroperoxide 3 A 360 241 -119 1.492
FOOF Perfluoroperoxide 4 torsion A 202 126 -76 1.609
FNO3 Fluorine nitrate 6 A' 455 354 -101 1.284
O3 Ozone 3 B2 1042 2256 1213 0.462
NO Nitric oxide 1 Σ 1876 3625 1749 0.517
NO2 Nitrogen dioxide 3 B2 1618 2171 553 0.745
NaO2 Sodium superoxide 3 B2 333 2786 2453 0.119
VO Vanadium monoxide 1 Σ 1002 2065 1064 0.485
Li2O dilithium oxide 3 Πu 112 61 -50 1.822
FO Oxygen monofluoride 1 Σ 1033 2166 1133 0.477
SiC2 Silicon dicarbide 3 B2 196 62 -134 3.158
C5H5- cylopentadienyl anion 14 E2" 600 462 -138 1.299
LiO2 Lithium dioxide 3 B2 509 2137 1628 0.238
SiH2D2 silane-d2 6 B1 2183 1599 -584 1.365
SiH2D2 silane-d2 8 B2 1601 2212 611 0.724
PO Phosphorus monoxide 1 Σ 1220 3145 1924 0.388
AlO Aluminum monoxide 1 Σ 965 411 -555 2.350
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.277
FOO Dioxygen monofluoride radical 1 A' 1487 2787 1300 0.534
FOO Dioxygen monofluoride radical 2 A' 579 1182 603 0.490
FOO Dioxygen monofluoride radical 3 A' 376 628 252 0.599
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
C5H6N+ Pyridinium 19 B1 667 506 -160 1.317
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.378
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.500
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.580
B4H10 Tetraborane(10) 36 B2 236 363 127 0.651
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 22 E 1409 1064 -345 1.324
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.726
NCO isocyanato radical 1 Σ 1921 2355 434 0.816
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 12 A" 88 135 47 0.650
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 48 23 -25 2.115
ClOF3 Chlorine trifluoride oxide 5 A' 319 244 -75 1.305
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
BrONO2 Bromine nitrate 5 A' 564 441 -123 1.278
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
H2CNCN cyanamide, methylene 3 A' 2208 2990 782 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2043 422 0.793
SNO Nitrogen oxide sulfide 3 A' 792 511 -282 1.552
ONNO NO dimer 3 A1 135 285 151 0.471
ONNO NO dimer 4 torsion A2 117 252 135 0.465
SSCl2 Thiothionyl chloride 5 A" 377 292 -85 1.292
AlNC Aluminum isocyanide 3 Π 100 148 48 0.677
ClONO chlorine nitrite 4 A' 406 267 -139 1.522
BrONO Bromine nitrite 4 A' 391 295 -96 1.326
ONONO Nitrosyl nitrite 9 B2 380 3 -377 109.345