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 MP4/6-311G**
Calculated values were scaled by 0.9697.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 336 136 0.596
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H4+ Ethylene cation 4 torsion Au 84 -164 -248 -0.512
HCN+ hydrogen cyanide cation 1 Σ 3050 3552 502 0.859
HCN+ hydrogen cyanide cation 2 Σ 1800 2739 939 0.657
CH2I2 Diiodomethane 3 A1 704 467 -237 1.509
CH2I2 Diiodomethane 4 A1 285 115 -170 2.470
CH2I2 Diiodomethane 7 B1 896 704 -192 1.272
CH2I2 Diiodomethane 9 B2 738 564 -174 1.308
CHONH2 formamide 12 torsion A" 289 -299 -588 -0.964
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.267
C10H8 naphthalene 12 Au 581 383 -198 1.518
C10H8 naphthalene 27 B2g 770 399 -371 1.930
C10H8 naphthalene 28 B2g 461 -485 -946 -0.950
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 347 -340 1.982
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.251
C6H4O2 parabenzoquinone 17 B2g 241 141 -100 1.711
C6H4O2 parabenzoquinone 30 B3u 109 81 -28 1.344
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 828 -323 1.391
CH3CH2CH2CH3 Butane 36 Bu 271 3022 2751 0.090
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.737
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.417
CH2ClCHO chloroacetaldehyde 15 A" 59 150 91 0.394
CHSNH2 thioformamide 12 A" 393 -167 -560 -2.356
C3F6 hexafluoropropene 21 A" 60 36 -24 1.667
CH2NN diazomethane 6 B1 406 114 -292 3.574
NH2CN cyanamide 5 torsion A' 408 704 296 0.579
C4H2 Diacetylene 7 Πg 482 -182 -664 -2.653
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1022 -369 1.361
F2CCCF2 tetrafluoroallene 5 B2 2052 701 -1351 2.926
F2CCCF2 tetrafluoroallene 6 B2 1030 564 -466 1.828
F2CCCF2 tetrafluoroallene 7 B2 581 378 -203 1.536
C3H6O Oxetane 18 B1 90 -33 -123 -2.708
C3O2 Carbon suboxide 7 Πu 61 24 -37 2.580
HCNO fulminic acid 5 torsion Π 224 -404 -628 -0.555
C6H4F2 1,4-difluorobenzene 16 B2g 692 520 -172 1.331
CBr4 Carbon tetrabromide 3 T2 672 255 -417 2.633
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2426 4.718
HCCBr bromoacetylene 5 Π 295 207 -88 1.426
HCCCl Chloroacetylene 5 Π 326 193 -133 1.687
P(CH3)3 trimethylphosphine 22 E 259 187 -72 1.388
CO+ carbon monoxide cation 1 Σ 2184 2667 483 0.819
C6H6 Benzvalene 10 A1 996 736 -260 1.352
H2CS- thioformaldehyde anion 4 B1 450 -117 -567 -3.860
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 210 -127 1.607
BeO beryllium oxide 1 Σ 1435 787 -648 1.824
CaO Calcium monoxide 1 Σ 723 2119 1396 0.341
LiOH lithium hydroxide 3 Π 257 372 115 0.690
ZnS Zinc sulfide 1 Σ 455 355 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.413
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
FCO+ Carbonyl fluoride cation 3 Π 650 521 -129 1.247
CH2NH+ Methanimine cation 4 A' 1370 1798 428 0.762
CN Cyano radical 1 Σ 2042 2605 563 0.784
C2H Ethynyl radical 2 Σ 1841 2312 472 0.796
C2H Ethynyl radical 3 torsion Π 372 749 377 0.496
C2H+ Ethynyl cation 3 Π 550 796 246 0.691
CH3 Methyl radical 2 torsion A2" 606 409 -198 1.483
CH2OH Hydroxymethyl radical 8 torsion A 482 703 221 0.686
CH2OH Hydroxymethyl radical 9 torsion A 234 449 215 0.521
HCCN cyanomethylene 5 Π 129 -410 -539 -0.314
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.621
CH3CSCH3 Thioacetone 17 B1 153 99 -54 1.545
CH2Cl chloromethyl radical 4 B1 402 -171 -573 -2.356
SeO2 Selenium dioxide 1 A1 922 731 -191 1.261
TiCl4 Titanium tetrachloride 1 A1 389 262 -127 1.482
BF3+ boron trifluoride cation 5 B2 1791 2590 800 0.691
HN3+ Hydrazoic acid cation 2 A' 1850 2997 1147 0.617
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.099
CaF2 Calcium difluoride 2 A1 120 64 -56 1.872
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.238
HOCl+ hypochlorous acid cation 3 A' 830 1206 376 0.688
ZnCl Zinc monochloride 1 Σ 388 304 -84 1.275
O3 Ozone 3 B2 1042 1531 489 0.681
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.257
NO Nitric oxide 1 Σ 1876 3472 1596 0.540
NO2+ Nitrogen dioxide cation 1 Σg 1397 1009 -388 1.384
N2O3 Dinitrogen trioxide 5 A' 627 499 -128 1.256
N2O3 Dinitrogen trioxide 7 A' 205 156 -49 1.313
N2O3 Dinitrogen trioxide 9 torsion A" 63 153 90 0.413
VO Vanadium monoxide 1 Σ 1002 2186 1185 0.458
Li2O dilithium oxide 3 Πu 112 -17 -129 -6.560
C3 carbon trimer 3 Πu 63 170 107 0.373
C5H5- cylopentadienyl anion 8 E1" 625 502 -123 1.244
TiO Titanium monoxide 1 Σ 1000 1619 619 0.617
N3 azide radical 3 Πu 457 2006 1549 0.228
TiO2 Titanium dioxide 1 A1 959 2913 1954 0.329
TiO2 Titanium dioxide 3 B2 944 2421 1477 0.390
KrF2 Krypton difluoride 1 Σg 449 333 -116 1.347
SiH2D2 silane-d2 6 B1 2183 1620 -563 1.348
SiH2D2 silane-d2 8 B2 1601 2241 640 0.714
N(SiH3)3 trisilylamine 18 E' 190 1000 810 0.190
HOClO Chlorous acid 4 A 592 402 -190 1.473
PO Phosphorus monoxide 1 Σ 1220 5781 4561 0.211
ClONO2 Chlorine nitrate 6 A' 434 339 -95 1.281
BH2NH2 Boranamine 8 B1 670 535 -135 1.252
B4H10 Tetraborane(10) 11 A1 785 554 -231 1.417
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.482
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.660
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
Cl3- trichloride anion 2 Σu 327 252 -75 1.298
B5H9 pentaborane9 12 B1 741 590 -151 1.257
B5H9 pentaborane9 14 B2 2610 1644 -966 1.587
B5H9 pentaborane9 16 B2 1036 462 -574 2.242
B5H9 pentaborane9 19 E 2610 1886 -724 1.384
B5H9 pentaborane9 21 E 1634 1064 -570 1.535
B5H9 pentaborane9 22 E 1409 910 -499 1.549
GeO Germanium monoxide 1 Σ 977 552 -425 1.771
OPCl Phosphorus oxychloride 2 A' 308 452 144 0.682
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.742
F3- trifluoride anion 1 Σg 461 250 -211 1.842
H2POH Phosphinous acid 9 A" 375 260 -115 1.441
AsN Arsenic mononitride 1 Σ 1058 683 -375 1.548
Mg2 Magnesium diatomic 1 Σg 48 30 -18 1.587
ClOF3 Chlorine trifluoride oxide 2 A' 694 505 -189 1.373
ClOF3 Chlorine trifluoride oxide 4 A' 482 358 -124 1.345
ClOF3 Chlorine trifluoride oxide 5 A' 319 225 -94 1.416
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.392
ClOF3 Chlorine trifluoride oxide 9 A" 412 294 -118 1.402
CHFCl Chlorofluoromethyl radical 6 A 540 399 -141 1.354
BrONO2 Bromine nitrate 5 A' 564 432 -132 1.305
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.522
H2CNCN cyanamide, methylene 3 A' 2208 2991 783 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2071 450 0.783
H2COO Dioxymethyl radical 8 A" 848 684 -164 1.239
SNO Nitrogen oxide sulfide 3 A' 792 533 -259 1.487
ONNO NO dimer 1 A1 1868 1502 -366 1.244
ONNO NO dimer 3 A1 135 74 -61 1.825
ONNO NO dimer 4 torsion A2 117 -53 -170 -2.202
ONNO NO dimer 5 B2 1789 -158 -1947 -11.353
ONNO NO dimer 6 B2 429 -4592 -5021 -0.093
SSCl2 Thiothionyl chloride 2 A' 403 322 -81 1.251
SSCl2 Thiothionyl chloride 5 A" 377 293 -84 1.287
ClONO chlorine nitrite 4 A' 406 297 -109 1.368
ONONO Nitrosyl nitrite 9 B2 380 187 -193 2.029