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/3-21G*
Calculated values were scaled by 0.9565.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 358 158 0.558
C2H4+ Ethylene cation 4 torsion Au 84 -200 -284 -0.421
HCN+ hydrogen cyanide cation 1 Σ 3050 3558 508 0.857
HCN+ hydrogen cyanide cation 2 Σ 1800 2764 964 0.651
CH2I2 Diiodomethane 3 A1 704 473 -231 1.487
CH2I2 Diiodomethane 4 A1 285 112 -173 2.538
CH2I2 Diiodomethane 9 B2 738 580 -158 1.272
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.282
C3F8 perfluoropropane 13 A2 276 203 -73 1.361
C10H8 naphthalene 27 B2g 770 593 -177 1.298
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.490
CH3CH2CH2CH3 Butane 7 Ag 1361 800 -561 1.701
CH3CH2CH2CH3 Butane 30 Bu 1461 2902 1441 0.503
CH3CH2CH2CH3 Butane 35 Bu 964 2964 2000 0.325
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.511
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.134
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 642 -804 2.253
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 711 -733 2.030
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 980 -304 1.311
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1491 765 0.487
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1496 866 0.421
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2980 2729 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2988 2786 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 108 -2902 27.766
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 760 -2250 3.962
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 964 -295 1.306
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3033 2270 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3054 2931 0.040
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.257
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.098
CH2ClCHO chloroacetaldehyde 15 torsion A 27 73 46 0.370
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.368
C2H2O2 Ethanedial 7 torsion Au 127 193 66 0.657
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.713
C5H8 Cyclopentene 18 torsion A' 254 114 -140 2.225
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
C2H2N4 sym-tetrazine 13 B2u 883 477 -406 1.853
C4H6O2 2,3-Butanedione 16 torsion Au 48 78 30 0.617
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.284
C4H2 Diacetylene 7 Πg 482 -637 -1119 -0.757
C4H2 Diacetylene 9 Πu 231 132 -99 1.751
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 974 -417 1.429
F2CCCF2 tetrafluoroallene 11 E 90 71 -19 1.259
C2H3NO3 Oxamic acid 3 A' 2600 3394 794 0.766
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.257
C2H3NO3 Oxamic acid 17 A" 815 620 -195 1.315
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
C3H6O Oxetane 23 B2 1228 941 -287 1.305
HCNO fulminic acid 3 Σ 1254 980 -275 1.280
HCNO fulminic acid 5 torsion Π 224 489 264 0.459
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 683 -2396 4.507
C5H8 1,4-Pentadiene 16 A 137 294 157 0.466
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.304
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.304
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.279
C2H4F2 1,2-difluoroethane 18 Bu 295 229 -66 1.287
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.369
H2CS- thioformaldehyde anion 4 B1 450 198 -252 2.274
LiOH lithium hydroxide 3 Π 257 451 195 0.569
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
CFCl2 dichlorofluoromethyl radical 2 A' 747 557 -190 1.342
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.401
C2H Ethynyl radical 3 torsion Π 372 735 363 0.506
CH3 Methyl radical 2 torsion A2" 606 427 -179 1.419
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.574
HCO Formyl radical 2 A' 1868 2294 426 0.814
HCCN cyanomethylene 5 Π 129 -204 -333 -0.632
ClNO Nitrosyl chloride 1 A' 1800 1422 -378 1.266
H2CCCCH2 Butatriene 10 B2g 544 278 -266 1.954
H2CCCCH2 Butatriene 16 B3g 330 250 -80 1.318
CH3SO2NH2 methanesulfonamide 11 A' 689 522 -167 1.320
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH2Cl chloromethyl radical 4 B1 402 25 -377 16.294
TeO2 Tellurium Dioxide 1 A1 823 247 -576 3.329
HClO4 perchloric acid 12 A" 191 110 -81 1.732
BF3+ boron trifluoride cation 5 B2 1791 3608 1817 0.496
H2O2 Hydrogen peroxide 4 torsion A 371 119 -252 3.107
O2+ diatomic oxygen cation 1 Σg 1873 1260 -613 1.487
HN3+ Hydrazoic acid cation 2 A' 1850 2900 1050 0.638
HN3+ Hydrazoic acid cation 4 A' 850 512 -338 1.660
FOOF Perfluoroperoxide 1 A 1210 883 -327 1.371
FOOF Perfluoroperoxide 4 torsion A 202 129 -73 1.569
FOOF Perfluoroperoxide 5 B 614 891 277 0.689
NF3 Nitrogen trifluoride 1 A1 1032 523 -509 1.974
NF3 Nitrogen trifluoride 3 E 907 391 -516 2.318
NF3 Nitrogen trifluoride 4 E 492 892 400 0.551
BeBr2 Beryllium bromide 3 Πu 207 332 125 0.624
BeF2 Beryllium fluoride 3 Πu 343 264 -79 1.300
FNO Nitrosyl fluoride 1 A' 1844 1375 -469 1.341
CaBr2 Calcium dibromide 3 Πu 72 119 47 0.607
HOCl+ hypochlorous acid cation 3 A' 830 1269 439 0.654
N2O Nitrous oxide 3 Π 589 457 -132 1.290
O3 Ozone 3 B2 1042 1902 860 0.548
OClO- Chlorine dioxide anion 1 A1 790 531 -259 1.487
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.302
NO Nitric oxide 1 Σ 1876 3555 1679 0.528
NO2+ Nitrogen dioxide cation 3 Πu 639 470 -169 1.360
C3O Tricarbon monoxide 5 Π 109 69 -40 1.583
AsSe Arsenic monoselenide 1 Σ 280 426 146 0.657
NaO2 Sodium superoxide 3 B2 333 497 164 0.669
VO Vanadium monoxide 1 Σ 1002 1556 554 0.644
FO Oxygen monofluoride 1 Σ 1033 1956 923 0.528
SiC2 Silicon dicarbide 3 B2 196 108 -88 1.814
C3 carbon trimer 3 Πu 63 -152 -216 -0.416
LiO2 Lithium dioxide 3 B2 509 832 323 0.612
TiO Titanium monoxide 1 Σ 1000 1608 608 0.622
PO2 Phosphorus dioxide 3 B2 1328 1758 431 0.755
C4 Carbon tetramer 4 Πg 323 -224 -547 -1.444
C4 Carbon tetramer 5 Πu 160 103 -57 1.551
S3 Sulfur trimer 2 A1 281 596 315 0.471
NI3 Nitrogen triiodide 3 E 354 561 207 0.630
BrNO Nitrosyl bromide 1 A' 1799 1390 -409 1.295
NH2- amino anion 1 A1 3122 2502 -620 1.248
NH2- amino anion 3 B2 3190 2547 -643 1.253
SiH2D2 silane-d2 6 B1 2183 1599 -584 1.365
SiH2D2 silane-d2 8 B2 1601 2212 611 0.724
H3O+ hydronium cation 2 A1 954 291 -663 3.278
ZnH2 Zinc hydride 2 Σu 1889 1451 -439 1.302
ZnH2 Zinc hydride 3 Πu 633 37 -595 17.071
ClONO2 Chlorine nitrate 9 torsion A" 124 95 -29 1.307
SCN thiocyanato radical 1 Σ 1942 2397 455 0.810
B4H10 Tetraborane(10) 11 A1 785 555 -230 1.413
B4H10 Tetraborane(10) 12 A1 559 252 -307 2.220
B4H10 Tetraborane(10) 19 A2 662 423 -239 1.565
Cl3- trichloride anion 2 Σu 327 255 -72 1.283
AlCN Aluminum monocyanide 3 Π 132 273 141 0.483
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 440 -160 1.365
B5H9 pentaborane9 22 E 1409 1090 -319 1.293
CaS Calcium sulfide 1 Σ 459 328 -131 1.398
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.640
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.621
NCO isocyanato radical 1 Σ 1921 1516 -405 1.267
Na2 Sodium diatomic 1 Σg 158 121 -37 1.305
H2POH Phosphinous acid 9 A" 375 213 -163 1.766
Mg2 Magnesium diatomic 1 Σg 48 29 -19 1.634
CHFCl Chlorofluoromethyl radical 6 A 540 371 -169 1.457
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
NH2NN+ hydrazoic acid, protonated 6 A' 489 179 -310 2.734
H2CNCN cyanamide, methylene 3 A' 2208 2953 745 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2171 550 0.747
H2COO Dioxymethyl radical 6 A' 908 594 -314 1.529
SNO Nitrogen oxide sulfide 1 A' 1527 467 -1060 3.268
ONNO NO dimer 1 A1 1868 1448 -420 1.290
ONNO NO dimer 2 A1 239 403 164 0.594
ONNO NO dimer 3 A1 135 301 166 0.447
ONNO NO dimer 4 torsion A2 117 203 86 0.576
ONNO NO dimer 5 B2 1789 1380 -409 1.296
ONNO NO dimer 6 B2 429 649 220 0.662
INO Nitrosyl iodide 1 A' 1785 1413 -372 1.263
INO Nitrosyl iodide 2 A' 216 479 263 0.451
INO Nitrosyl iodide 3 A' 470 227 -243 2.071
BrONO Bromine nitrite 1 A' 1723 1364 -359 1.263
ONONO Nitrosyl nitrite 1 A1 1740 1363 -377 1.277
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.309
ONONO Nitrosyl nitrite 7 B2 1697 1311 -386 1.294
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629
NSO sulfinyl amidogen 2 A' 1010 657 -353 1.537