return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.747
NF3 Nitrogen trifluoride 1 A1 1032 696 -336 1.482
NF3 Nitrogen trifluoride 2 A1 647 1108 461 0.584
NF3 Nitrogen trifluoride 3 E 907 531 -376 1.709
NF3 Nitrogen trifluoride 4 E 492 1030 538 0.478
HN3+ Hydrazoic acid cation 2 A' 1850 2956 1106 0.626
HNC+ hydrogen isocyanide cation 2 Σ 2195 2703 508 0.812
HOCO Hydrocarboxyl radical 1 A' 3316 3753 437 0.884
CN Cyano radical 1 Σ 2042 2698 656 0.757
CH2NH+ Methanimine cation 4 A' 1370 1862 492 0.736
LiOH lithium hydroxide 1 Σ 3688 4093 405 0.901
CO+ carbon monoxide cation 1 Σ 2184 2737 553 0.798
C3O2 Carbon suboxide 7 Πu 61 -47 -108 -1.290
CH2I2 Diiodomethane 3 A1 704 516 -188 1.365
CH2I2 Diiodomethane 4 A1 285 122 -163 2.333
CH2I2 Diiodomethane 7 B1 896 741 -155 1.209
HCN+ hydrogen cyanide cation 1 Σ 3050 3504 454 0.870
HCN+ hydrogen cyanide cation 2 Σ 1800 2728 928 0.660
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.657
NO Nitric oxide 1 Σ 1876 2689 813 0.698
SiC2 Silicon dicarbide 3 B2 196 -81 -277 -2.428
C3 carbon trimer 3 Πu 63 114 51 0.554
S3 Sulfur trimer 2 A1 281 631 350 0.445
CH2Cl chloromethyl radical 4 B1 402 152 -250 2.642
SiH2D2 silane-d2 6 B1 2183 1644 -539 1.328
SiH2D2 silane-d2 8 B2 1601 2274 673 0.704
CF2I2 difluorodiiodomethane 7 B1 200 290 90 0.691
H2CS- thioformaldehyde anion 4 B1 450 266 -184 1.692
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 714 -2365 4.314
CHSNH2 thioformamide 12 A" 393 305 -88 1.287
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 199 -2761 14.864
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 256 -2704 11.542
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 690 -756 2.096
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 787 -657 1.835
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1507 781 0.482
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1514 884 0.416
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3136 2885 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3147 2945 0.064
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 113 -2897 26.746
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 771 -2239 3.903
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 998 -261 1.262
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3194 2431 0.239
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3219 3096 0.038
CH3CH2CH2CH3 Butane 5 Ag 1442 428 -1014 3.373
CH3CH2CH2CH3 Butane 8 Ag 1151 859 -292 1.340
CH3CH2CH2CH3 Butane 36 Bu 271 3136 2865 0.086
OPCl Phosphorus oxychloride 2 A' 308 520 212 0.592
OPCl Phosphorus oxychloride 3 A' 492 323 -169 1.524
H2NN Isodiazene 5 B2 2805 3270 465 0.858
H2CNCN cyanamide, methylene 3 A' 2208 3123 915 0.707
H2CNCN cyanamide, methylene 4 A' 1621 2355 734 0.688
NI3 Nitrogen triiodide 3 E 354 631 277 0.561
NH4 Ammonium radical 1 A1 2552 2966 414 0.860
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 824 -212 1.257
B5H9 pentaborane9 18 B2 600 489 -111 1.227
B5H9 pentaborane9 22 E 1409 1103 -306 1.278
CHFCl Chlorofluoromethyl radical 6 A 540 419 -121 1.290
SNO Nitrogen oxide sulfide 1 A' 1527 518 -1009 2.949
ONNO NO dimer 2 A1 239 388 149 0.617
ONNO NO dimer 3 A1 135 335 200 0.402
ONNO NO dimer 4 torsion A2 117 226 109 0.518
ONNO NO dimer 6 B2 429 764 334 0.562
INO Nitrosyl iodide 2 A' 216 534 318 0.404
INO Nitrosyl iodide 3 A' 470 254 -216 1.851