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 CID/cc-pVTZ
Calculated values were scaled by 0.9265.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 286 86 0.700
HCN+ hydrogen cyanide cation 2 Σ 1800 2449 649 0.735
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.572
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.126
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 652 -794 2.218
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 747 -697 1.934
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1442 716 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1448 818 0.435
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2986 2735 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2995 2793 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 108 -2902 27.772
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 739 -2271 4.075
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 955 -304 1.319
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3041 2278 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3063 2940 0.040
C3F6 hexafluoropropene 21 A" 60 42 -18 1.429
C3O2 Carbon suboxide 7 Πu 61 -46 -107 -1.338
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2387 4.450
H2CS- thioformaldehyde anion 4 B1 450 217 -233 2.072
CN Cyano radical 1 Σ 2042 2444 401 0.836
CH3 Methyl radical 2 torsion A2" 606 457 -149 1.327
CH2Cl chloromethyl radical 4 B1 402 -75 -477 -5.367
HN3+ Hydrazoic acid cation 2 A' 1850 2595 745 0.713
NF3 Nitrogen trifluoride 1 A1 1032 683 -349 1.510
NF3 Nitrogen trifluoride 2 A1 647 1098 451 0.589
NF3 Nitrogen trifluoride 3 E 907 522 -385 1.739
NF3 Nitrogen trifluoride 4 E 492 1042 550 0.472
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.016
OClO Chlorine dioxide 1 A1 946 1447 502 0.653
OClO Chlorine dioxide 3 B2 1110 3169 2059 0.350
NO Nitric oxide 1 Σ 1876 2330 454 0.805
N2O4 Dinitrogen tetroxide 3 Ag 265 389 124 0.682
SiC2 Silicon dicarbide 3 B2 196 -141 -337 -1.393
C3 carbon trimer 3 Πu 63 93 30 0.682
S3 Sulfur trimer 2 A1 281 606 325 0.464
SiH2D2 silane-d2 6 B1 2183 1532 -651 1.425
SiH2D2 silane-d2 8 B2 1601 2120 519 0.755
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 785 -251 1.319
B5H9 pentaborane9 18 B2 600 458 -142 1.310
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.609
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2277 656 0.712
SNO Nitrogen oxide sulfide 1 A' 1527 487 -1040 3.133
ONNO NO dimer 1 A1 1868 412 -1457 4.537
ONNO NO dimer 2 A1 239 357 117 0.671
ONNO NO dimer 5 B2 1789 814 -975 2.199