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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=FULL/cc-pVTZ
Calculated values were scaled by 0.9629.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
HCN+ hydrogen cyanide cation 2 Σ 1800 2673 873 0.673
CHONH2 formamide 12 torsion A" 289 86 -203 3.350
CH3SCH3+ dimethyl sulfide cation 15 B1 172 55 -117 3.134
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.511
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 30 Bu 1461 2937 1476 0.498
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
CHSNH2 thioformamide 12 A" 393 280 -113 1.401
F2CCCF2 tetrafluoroallene 5 B2 2052 707 -1345 2.901
F2CCCF2 tetrafluoroallene 6 B2 1030 566 -464 1.820
F2CCCF2 tetrafluoroallene 7 B2 581 380 -201 1.529
C3H6O Oxetane 18 B1 90 -67 -156 -1.347
C3O2 Carbon suboxide 7 Πu 61 31 -30 1.971
HCNO fulminic acid 5 torsion Π 224 -384 -608 -0.584
CBr4 Carbon tetrabromide 3 T2 672 263 -409 2.555
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 681 -2397 4.518
CO+ carbon monoxide cation 1 Σ 2184 2640 456 0.827
H2CS- thioformaldehyde anion 4 B1 450 246 -204 1.830
BeO beryllium oxide 1 Σ 1435 997 -438 1.439
CaO Calcium monoxide 1 Σ 723 1786 1064 0.404
SiF2+ Silicon difluoride cation 2 A1 350 278 -72 1.257
CFCl2 dichlorofluoromethyl radical 2 A' 747 598 -149 1.249
CH2NH+ Methanimine cation 4 A' 1370 1798 428 0.762
CN Cyano radical 1 Σ 2042 2633 591 0.776
C2H Ethynyl radical 2 Σ 1841 2348 507 0.784
C2H Ethynyl radical 3 torsion Π 372 713 342 0.521
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
HCCN cyanomethylene 5 Π 129 -369 -498 -0.349
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH3CSCH3 Thioacetone 17 B1 153 87 -67 1.771
CH2Cl chloromethyl radical 4 B1 402 179 -223 2.246
HNC+ hydrogen isocyanide cation 2 Σ 2195 2600 405 0.844
BF3+ boron trifluoride cation 5 B2 1791 2586 795 0.692
HN3+ Hydrazoic acid cation 2 A' 1850 2871 1021 0.644
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.241
O3 Ozone 3 B2 1042 1520 478 0.686
NO Nitric oxide 1 Σ 1876 3205 1329 0.585
NO2 Nitrogen dioxide 2 A1 750 472 -278 1.589
NO2 Nitrogen dioxide 3 B2 1618 2284 666 0.708
NO2+ Nitrogen dioxide cation 1 Σg 1397 1063 -334 1.315
SF5 Sulfur pentafluoride 7 E 818 533 -285 1.536
C3O Tricarbon monoxide 5 Π 109 166 57 0.656
NaO2 Sodium superoxide 3 B2 333 707 374 0.471
VO Vanadium monoxide 1 Σ 1002 2296 1294 0.436
Li2O dilithium oxide 3 Πu 112 81 -30 1.372
ScO Scandium monoxide 1 Σ 957 759 -198 1.261
C3 carbon trimer 3 Πu 63 194 131 0.326
TiO Titanium monoxide 1 Σ 1000 1446 446 0.691
SiP Silicon monophosphide 1 Σ 611 890 279 0.686
S3 Sulfur trimer 2 A1 281 552 271 0.509
SiHF3 trifluorosilane 2 A1 858 402 -456 2.136
SiH2D2 silane-d2 6 B1 2183 1590 -593 1.373
SiH2D2 silane-d2 8 B2 1601 2198 597 0.728
PO Phosphorus monoxide 1 Σ 1220 1902 682 0.641
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.377
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.515
B4H10 Tetraborane(10) 19 A2 662 406 -256 1.632
B4H10 Tetraborane(10) 36 B2 236 353 117 0.668
GeO Germanium monoxide 1 Σ 977 740 -237 1.320
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.705
F3- trifluoride anion 1 Σg 461 265 -196 1.740
H2POH Phosphinous acid 9 A" 375 256 -119 1.463
AsN Arsenic mononitride 1 Σ 1058 759 -299 1.394
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2080 459 0.779
SNO Nitrogen oxide sulfide 3 A' 792 504 -288 1.571
ONNO NO dimer 1 A1 1868 265 -1603 7.055
ONNO NO dimer 2 A1 239 81 -159 2.969
ONNO NO dimer 5 B2 1789 -4740 -6529 -0.377
ClONO chlorine nitrite 4 A' 406 309 -97 1.312
ONONO Nitrosyl nitrite 9 B2 380 229 -151 1.656