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 MP4/6-31G*
Calculated values were scaled by 0.9548.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 207 62 0.699
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.598
CH3COCH3 Acetone 12 torsion A2 77 56 -21 1.378
C2H4+ Ethylene cation 4 torsion Au 84 -164 -248 -0.512
C2H2 Acetylene 4 Πg 612 299 -313 2.049
HCN+ hydrogen cyanide cation 1 Σ 3050 3547 497 0.860
HCN+ hydrogen cyanide cation 2 Σ 1800 2741 941 0.657
CH3CCH propyne 9 E 633 470 -163 1.346
CH3CCH propyne 10 E 328 198 -130 1.654
CHONH2 formamide 12 torsion A" 289 -191 -480 -1.509
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.363
CH3COCl Acetyl Chloride 15 torsion A" 166 123 -43 1.355
CH3COOCH3 methyl acetate 27 torsion A" 110 50 -60 2.193
C10H8 naphthalene 27 B2g 770 418 -352 1.844
C10H8 naphthalene 28 B2g 461 248 -213 1.857
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 482 -205 1.426
C6H4O2 parabenzoquinone 17 B2g 241 172 -69 1.400
C6H4O2 parabenzoquinone 30 B3u 109 84 -24 1.285
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.491
CH3CH2CH2CH3 Butane 8 Ag 1151 826 -325 1.394
CH3CH2CH2CH3 Butane 36 Bu 271 2991 2720 0.091
CHCCH2CH3 1-Butyne 22 A" 630 476 -154 1.324
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.767
CH2ClCHO chloroacetaldehyde 15 torsion A 27 8 -19 3.213
CH2ClCHO chloroacetaldehyde 15 A" 59 143 84 0.411
C3H2N2 Malononitrile 6 A1 167 132 -35 1.270
CHSNH2 thioformamide 12 A" 393 212 -181 1.851
C3F6 hexafluoropropene 21 A" 60 29 -31 2.095
CH2NN diazomethane 6 B1 406 207 -199 1.960
NH2CN cyanamide 5 torsion A' 408 673 265 0.606
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.137
C4H2 Diacetylene 7 Πg 482 -107 -589 -4.522
C4H2 Diacetylene 8 Πu 630 397 -233 1.589
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
F2CCCF2 tetrafluoroallene 5 B2 2052 686 -1366 2.992
F2CCCF2 tetrafluoroallene 6 B2 1030 538 -492 1.915
F2CCCF2 tetrafluoroallene 7 B2 581 366 -215 1.587
F2CCCF2 tetrafluoroallene 11 E 90 64 -26 1.407
C6H5F Fluorobenzene 18 B1 685 504 -181 1.358
CH2CCH2 allene 1 A1 3015 1046 -1969 2.881
CH2CCH2 allene 8 E 3086 1443 -1643 2.138
C3H6O Oxetane 18 B1 90 -79 -169 -1.132
C3O2 Carbon suboxide 7 Πu 61 96 35 0.635
HCNO fulminic acid 5 torsion Π 224 -436 -660 -0.514
C6H4F2 1,4-difluorobenzene 16 B2g 692 489 -203 1.415
CBr4 Carbon tetrabromide 3 T2 672 256 -416 2.629
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.656
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.301
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.301
HCCCl Chloroacetylene 4 Π 604 471 -133 1.282
HCCCl Chloroacetylene 5 Π 326 124 -202 2.619
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.338
CO+ carbon monoxide cation 1 Σ 2184 2628 444 0.831
C6H6 Benzvalene 10 A1 996 741 -255 1.343
C2F2 difluoroacetylene 4 Πg 270 66 -204 4.067
H2CS- thioformaldehyde anion 4 B1 450 -183 -633 -2.458
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 221 -61 1.275
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 164 -173 2.059
BeO beryllium oxide 1 Σ 1435 575 -860 2.497
CaO Calcium monoxide 1 Σ 723 1353 630 0.534
MgO magnesium oxide 1 Σ 775 1173 398 0.661
GeO2 Germanium dioxide 3 Πu 196 140 -55 1.394
NaOH sodium hydroxide 3 torsion Π 300 89 -211 3.390
ZnO zinc monoxide 1 Σ 720 1032 312 0.698
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.508
FCO+ Carbonyl fluoride cation 3 Π 650 493 -157 1.318
CH2NH+ Methanimine cation 4 A' 1370 1799 429 0.762
CN Cyano radical 1 Σ 2042 2567 525 0.796
C2H Ethynyl radical 2 Σ 1841 2298 457 0.801
C2H Ethynyl radical 3 torsion Π 372 720 348 0.516
CH3 Methyl radical 2 torsion A2" 606 399 -207 1.518
CH2OH Hydroxymethyl radical 8 torsion A 482 726 244 0.664
CH2OH Hydroxymethyl radical 9 torsion A 234 436 202 0.536
HCCN cyanomethylene 5 Π 129 -497 -626 -0.259
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
C4H6 Methylenecyclopropane 17 B1 360 260 -100 1.387
CH2Cl chloromethyl radical 4 B1 402 -199 -601 -2.020
TiCl4 Titanium tetrachloride 1 A1 389 164 -225 2.373
BF3+ boron trifluoride cation 5 B2 1791 2836 1045 0.632
PCl3 Phosphorus trichloride 3 E 482 176 -306 2.734
PCl3 Phosphorus trichloride 4 E 198 488 290 0.406
O2+ diatomic oxygen cation 1 Σg 1873 1442 -431 1.299
HN3+ Hydrazoic acid cation 2 A' 1850 2946 1096 0.628
FOOF Perfluoroperoxide 1 A 1210 953 -257 1.270
NF3 Nitrogen trifluoride 1 A1 1032 602 -430 1.714
NF3 Nitrogen trifluoride 2 A1 647 973 326 0.665
NF3 Nitrogen trifluoride 3 E 907 451 -456 2.012
NF3 Nitrogen trifluoride 4 E 492 878 386 0.560
HOCl+ hypochlorous acid cation 3 A' 830 1304 474 0.637
O3 Ozone 3 B2 1042 1530 488 0.681
SiO Silicon monoxide 1 Σ 1230 937 -292 1.312
NO Nitric oxide 1 Σ 1876 3632 1756 0.517
NO+ nitric oxide cation 1 Σ 2344 1826 -518 1.284
NO2 Nitrogen dioxide 1 A1 1318 10672 9354 0.124
NO2 Nitrogen dioxide 2 A1 750 -4757 -5507 -0.158
NO2 Nitrogen dioxide 3 B2 1618 17080 15462 0.095
NO2+ Nitrogen dioxide cation 1 Σg 1397 975 -422 1.432
N2O3 Dinitrogen trioxide 5 A' 627 472 -155 1.327
N2O3 Dinitrogen trioxide 7 A' 205 156 -49 1.310
N2O3 Dinitrogen trioxide 9 torsion A" 63 156 93 0.404
C3O Tricarbon monoxide 5 Π 109 160 51 0.683
VO Vanadium monoxide 1 Σ 1002 2329 1328 0.430
ScO Scandium monoxide 1 Σ 957 739 -217 1.294
FO Oxygen monofluoride 1 Σ 1033 2519 1486 0.410
C3 carbon trimer 3 Πu 63 168 105 0.377
TiO Titanium monoxide 1 Σ 1000 1655 655 0.604
ClNO2 Nitryl chloride 3 A1 364 267 -97 1.365
TiO2 Titanium dioxide 1 A1 959 2885 1926 0.332
TiO2 Titanium dioxide 3 B2 944 2120 1176 0.445
SiH2D2 silane-d2 6 B1 2183 1581 -602 1.381
SiH2D2 silane-d2 8 B2 1601 2186 585 0.732
ZnH2 Zinc hydride 3 Πu 633 473 -159 1.336
PO Phosphorus monoxide 1 Σ 1220 5459 4238 0.224
AlO Aluminum monoxide 1 Σ 965 10184 9218 0.095
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.275
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 478 277 0.421
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.381
B4H10 Tetraborane(10) 12 A1 559 227 -332 2.467
B4H10 Tetraborane(10) 19 A2 662 418 -244 1.584
B4H10 Tetraborane(10) 36 B2 236 364 128 0.647
B5H9 pentaborane9 13 B1 240 610 370 0.394
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 18 B2 600 477 -123 1.259
B5H9 pentaborane9 22 E 1409 1077 -332 1.308
GeO Germanium monoxide 1 Σ 977 501 -476 1.949
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.659
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.755
H2OH2O water dimer 11 A" 108 156 48 0.693
F3- trifluoride anion 1 Σg 461 333 -128 1.384
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
AsN Arsenic mononitride 1 Σ 1058 719 -339 1.472
Mg2 Magnesium diatomic 1 Σg 48 234 186 0.205
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.395
BrONO2 Bromine nitrate 5 A' 564 428 -136 1.318
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2056 435 0.788
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.540
ONNO NO dimer 1 A1 1868 1439 -429 1.298
ONNO NO dimer 3 A1 135 52 -82 2.585
ONNO NO dimer 4 torsion A2 117 -46 -163 -2.564
ONNO NO dimer 5 B2 1789 -142 -1932 -12.562
ONNO NO dimer 6 B2 429 -4242 -4671 -0.101
SSCl2 Thiothionyl chloride 2 A' 403 316 -87 1.274
SSCl2 Thiothionyl chloride 5 A" 377 285 -92 1.324
ZnCN Zinc monocyanide 3 Π 212 -61 -273 -3.491
BrONO Bromine nitrite 4 A' 391 304 -87 1.288
ONONO Nitrosyl nitrite 9 B2 380 235 -145 1.618