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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 CISD/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 306 106 0.653
C2Cl6 hexachloroethane 4 A1u 61 91 30 0.668
C2H2+ acetylene cation 4 Πg 572 819 247 0.698
HCN+ hydrogen cyanide cation 2 Σ 1800 2486 686 0.724
CH2I2 Diiodomethane 3 A1 704 535 -169 1.317
CH2I2 Diiodomethane 4 A1 285 127 -158 2.237
CH3CH2CH2CH3 Butane 5 Ag 1442 439 -1003 3.283
CH3CH2CH2CH3 Butane 8 Ag 1151 882 -269 1.305
CH3CH2CH2CH3 Butane 36 Bu 271 3211 2940 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 206 -2754 14.370
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 264 -2696 11.217
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 705 -741 2.052
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 806 -638 1.793
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1557 831 0.466
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1563 933 0.403
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3226 2975 0.078
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3237 3035 0.062
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 117 -2893 25.824
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 795 -2215 3.785
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 1031 -228 1.221
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3285 2522 0.232
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3311 3188 0.037
C3F6 hexafluoropropene 21 A" 60 45 -15 1.337
C3O2 Carbon suboxide 7 Πu 61 -38 -99 -1.624
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 750 -2329 4.105
H2CS- thioformaldehyde anion 4 B1 450 250 -200 1.797
CF2I2 difluorodiiodomethane 7 B1 200 304 104 0.658
LiOH lithium hydroxide 1 Σ 3688 4132 445 0.892
CH2NH+ Methanimine cation 4 A' 1370 1813 443 0.755
CN Cyano radical 1 Σ 2042 2447 405 0.835
HOCO Hydrocarboxyl radical 1 A' 3316 3852 536 0.861
CH2Cl chloromethyl radical 4 B1 402 63 -339 6.360
TeO2 Tellurium Dioxide 1 A1 823 325 -498 2.532
HNO3 Nitric acid 1 A' 3550 3959 409 0.897
HN3+ Hydrazoic acid cation 2 A' 1850 2642 792 0.700
NF3 Nitrogen trifluoride 1 A1 1032 735 -297 1.404
NF3 Nitrogen trifluoride 2 A1 647 1177 530 0.550
NF3 Nitrogen trifluoride 3 E 907 561 -346 1.618
NF3 Nitrogen trifluoride 4 E 492 1109 617 0.444
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.732
NO Nitric oxide 1 Σ 1876 2413 537 0.778
SiC2 Silicon dicarbide 3 B2 196 -109 -306 -1.794
C3 carbon trimer 3 Πu 63 107 43 0.595
S3 Sulfur trimer 2 A1 281 657 376 0.427
NI3 Nitrogen triiodide 3 E 354 726 372 0.488
SiH2D2 silane-d2 6 B1 2183 1655 -528 1.319
SiH2D2 silane-d2 8 B2 1601 2290 689 0.699
HNO Nitrosyl hydride 1 A' 2684 3123 439 0.859
Br3- tribromide anion 2 Σu 214 142 -72 1.506
NH4 Ammonium radical 1 A1 2552 3023 471 0.844
OPCl Phosphorus oxychloride 2 A' 308 529 221 0.582
OPCl Phosphorus oxychloride 3 A' 492 332 -160 1.480
H2NN Isodiazene 1 A1 2862 3302 440 0.867
H2NN Isodiazene 5 B2 2805 3349 544 0.837
CHFCl Chlorofluoromethyl radical 6 A 540 427 -113 1.265
NH2NN+ hydrazoic acid, protonated 1 A' 3170 3571 401 0.888
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3700 420 0.886
H2CNCN cyanamide, methylene 3 A' 2208 3201 993 0.690
H2CNCN cyanamide, methylene 4 A' 1621 2447 826 0.662
SNO Nitrogen oxide sulfide 1 A' 1527 525 -1002 2.909
ONNO NO dimer 1 A1 1868 454 -1414 4.111
ONNO NO dimer 2 A1 239 382 142 0.627
ONNO NO dimer 5 B2 1789 876 -913 2.043
INO Nitrosyl iodide 2 A' 216 556 340 0.388
INO Nitrosyl iodide 3 A' 470 254 -216 1.854