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 MP2/6-311G**
Calculated values were scaled by 0.9502.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.295
C4H10O Ethoxy ethane 20 A2 137 77 -60 1.779
CH3CONH2 Acetamide 20 A 259 383 124 0.676
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.307
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.608
C2Cl6 hexachloroethane 4 A1u 61 91 30 0.672
C6H6 Benzene 8 B2g 703 374 -329 1.881
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 332 118 0.645
C2H4+ Ethylene cation 4 torsion Au 84 -111 -195 -0.760
HCN+ hydrogen cyanide cation 1 Σ 3050 3679 629 0.829
HCN+ hydrogen cyanide cation 2 Σ 1800 2759 959 0.652
CH2I2 Diiodomethane 3 A1 704 474 -230 1.485
CH2I2 Diiodomethane 4 A1 285 116 -169 2.455
CH2I2 Diiodomethane 7 B1 896 703 -193 1.274
CH2I2 Diiodomethane 9 B2 738 576 -162 1.280
CHONH2 formamide 12 torsion A" 289 -249 -538 -1.158
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.285
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.368
CH3COOCH3 methyl acetate 27 torsion A" 110 37 -73 2.939
C13H10 Fluorene 29 A2 566 338 -228 1.677
C13H10 Fluorene 30 A2 430 242 -188 1.780
C13H10 Fluorene 31 A2 270 168 -102 1.609
C9H8 Indene 40 A" 690 494 -196 1.398
C9H8 Indene 41 A" 549 366 -182 1.498
C6H5CN phenyl cyanide 19 B1 688 524 -164 1.313
C6H5CN phenyl cyanide 20 B1 542 428 -114 1.265
C6H5CHO benzaldehyde 32 A" 688 409 -279 1.684
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 312 -375 2.203
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 94 -28 1.294
C6H4O2 parabenzoquinone 17 B2g 241 143 -98 1.686
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.335
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.543
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 30 Bu 1461 2917 1456 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.413
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.379
C6H5Cl chlorobenzene 18 B1 685 419 -265 1.632
C6H5Cl chlorobenzene 19 B1 467 347 -120 1.345
C5H12 Pentane 23 A2 131 91 -40 1.445
CHSNH2 thioformamide 12 A" 393 22 -371 17.926
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 146 -47 1.322
C3F6 hexafluoropropene 21 A" 60 36 -24 1.673
C5H8 Cyclopentene 18 torsion A' 254 181 -73 1.407
C4H4N2 Pyridazine 13 A2 421 332 -89 1.269
C6F6 hexafluorobenzene 7 B2g 719 318 -401 2.263
C6F6 hexafluorobenzene 8 B2g 205 111 -94 1.844
NH2CN cyanamide 5 torsion A' 408 681 273 0.599
C4H6O2 2,3-Butanedione 21 torsion Bg 240 120 -120 2.006
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
C6H5F Fluorobenzene 18 B1 685 499 -186 1.373
CH3CCCH3 2-Butyne 16 E" 371 258 -113 1.436
C3H6O Oxetane 18 B1 90 -44 -133 -2.063
C3O2 Carbon suboxide 7 Πu 61 36 -25 1.697
HCNO fulminic acid 5 torsion Π 224 -322 -546 -0.697
C6H4F2 1,4-difluorobenzene 16 B2g 692 521 -171 1.329
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 396 -276 1.696
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 307 -126 1.412
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.725
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
HCCBr bromoacetylene 5 Π 295 225 -70 1.314
HCCCl Chloroacetylene 5 Π 326 217 -109 1.499
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.376
C6H8 1,4-Cyclohexadiene 19 B1u 108 64 -44 1.696
C6H8 1,4-Cyclohexadiene 23 B2g 403 307 -96 1.311
CO+ carbon monoxide cation 1 Σ 2184 2738 555 0.798
C6H6 Benzvalene 10 A1 996 729 -267 1.366
H2CS- thioformaldehyde anion 4 B1 450 -84 -534 -5.354
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 222 -115 1.517
CaO Calcium monoxide 1 Σ 723 506 -216 1.427
NaOH sodium hydroxide 3 torsion Π 300 210 -90 1.426
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 321 -135 1.422
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
CH2NH+ Methanimine cation 4 A' 1370 1794 424 0.764
CN Cyano radical 1 Σ 2042 2715 672 0.752
C2H Ethynyl radical 2 Σ 1841 2348 507 0.784
C2H Ethynyl radical 3 torsion Π 372 796 424 0.467
CH3 Methyl radical 2 torsion A2" 606 397 -209 1.528
CH2OH Hydroxymethyl radical 8 torsion A 482 698 216 0.690
CH2OH Hydroxymethyl radical 9 torsion A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
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 88 -270 4.067
HCCN cyanomethylene 5 Π 129 -477 -606 -0.270
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1019 316 0.690
C4H6 Methylenecyclopropane 17 B1 360 259 -101 1.392
CH2Cl chloromethyl radical 4 B1 402 -195 -597 -2.064
HNC+ hydrogen isocyanide cation 2 Σ 2195 2656 461 0.827
BF3+ boron trifluoride cation 5 B2 1791 3288 1497 0.545
O2+ diatomic oxygen cation 1 Σg 1873 1407 -466 1.331
HN3+ Hydrazoic acid cation 2 A' 1850 3209 1359 0.577
FOOF Perfluoroperoxide 3 A 360 233 -127 1.547
FOOF Perfluoroperoxide 4 torsion A 202 127 -75 1.586
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.133
CaF2 Calcium difluoride 2 A1 120 60 -60 1.994
ZnCl Zinc monochloride 1 Σ 388 300 -87 1.290
O3 Ozone 3 B2 1042 2168 1126 0.481
NO Nitric oxide 1 Σ 1876 3383 1507 0.555
NO2 Nitrogen dioxide 3 B2 1618 2326 708 0.696
BCl3+ Boron Trichloride cation 3 E' 1104 1514 410 0.729
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.352
N2O3 Dinitrogen trioxide 9 torsion A" 63 164 101 0.384
NaO2 Sodium superoxide 3 B2 333 1175 842 0.283
VO Vanadium monoxide 1 Σ 1002 1823 821 0.549
Li2O dilithium oxide 3 Πu 112 61 -50 1.825
FO Oxygen monofluoride 1 Σ 1033 2331 1298 0.443
SiC2 Silicon dicarbide 3 B2 196 146 -50 1.346
C3 carbon trimer 3 Πu 63 164 101 0.387
LiO2 Lithium dioxide 3 B2 509 1130 621 0.450
ClNO2 Nitryl chloride 3 A1 364 278 -86 1.309
SiH2D2 silane-d2 6 B1 2183 1604 -579 1.361
SiH2D2 silane-d2 8 B2 1601 2219 618 0.722
PO Phosphorus monoxide 1 Σ 1220 3579 2359 0.341
AlO Aluminum monoxide 1 Σ 965 745 -220 1.295
SCN thiocyanato radical 1 Σ 1942 2414 472 0.805
ClOO chloroperoxy radical 2 A' 414 1057 644 0.391
ClOO chloroperoxy radical 3 A' 201 488 287 0.413
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.397
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.520
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.665
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 464 -136 1.294
B5H9 pentaborane9 22 E 1409 1044 -365 1.349
OPCl Phosphorus oxychloride 2 A' 308 459 151 0.670
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.707
NCO isocyanato radical 1 Σ 1921 2358 437 0.815
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
AsN Arsenic mononitride 1 Σ 1058 818 -240 1.293
Mg2 Magnesium diatomic 1 Σg 48 27 -21 1.780
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.288
CHFCl Chlorofluoromethyl radical 6 A 540 399 -141 1.355
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2070 449 0.783
SNO Nitrogen oxide sulfide 3 A' 792 534 -259 1.485
ONNO NO dimer 3 A1 135 297 162 0.454
ONNO NO dimer 4 torsion A2 117 264 147 0.442
SSCl2 Thiothionyl chloride 5 A" 377 292 -85 1.290
ONONO Nitrosyl nitrite 9 B2 380 219 -161 1.733