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 CISD/cc-pVTZ
Calculated values were scaled by 0.9298.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.698
HCN+ hydrogen cyanide cation 2 Σ 1800 2312 512 0.779
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 2984 2713 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.541
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.100
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 653 -793 2.216
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 747 -697 1.932
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1446 720 0.502
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1453 823 0.434
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2995 2744 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3003 2801 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.717
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 741 -2269 4.062
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 957 -302 1.315
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3049 2286 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3072 2949 0.040
C3F6 hexafluoropropene 21 A" 60 42 -18 1.426
C3O2 Carbon suboxide 7 Πu 61 -46 -107 -1.326
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 694 -2385 4.439
H2CS- thioformaldehyde anion 4 B1 450 205 -245 2.196
CH3 Methyl radical 2 torsion A2" 606 456 -150 1.330
CH2Cl chloromethyl radical 4 B1 402 -76 -478 -5.261
HN3+ Hydrazoic acid cation 2 A' 1850 2455 605 0.754
NF3 Nitrogen trifluoride 1 A1 1032 684 -348 1.510
NF3 Nitrogen trifluoride 2 A1 647 1099 452 0.589
NF3 Nitrogen trifluoride 3 E 907 521 -386 1.740
NF3 Nitrogen trifluoride 4 E 492 1039 547 0.474
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.010
OClO Chlorine dioxide 1 A1 946 3240 2295 0.292
OClO Chlorine dioxide 2 A1 448 -300 -748 -1.490
OClO Chlorine dioxide 3 B2 1110 4192 3082 0.265
SiC2 Silicon dicarbide 3 B2 196 -116 -312 -1.698
S3 Sulfur trimer 2 A1 281 606 325 0.464
SiH2D2 silane-d2 6 B1 2183 1536 -647 1.421
SiH2D2 silane-d2 8 B2 1601 2125 524 0.753
Br3- tribromide anion 2 Σu 214 143 -71 1.494
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.608
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2276 655 0.712
SNO Nitrogen oxide sulfide 1 A' 1527 489 -1038 3.124
ONNO NO dimer 1 A1 1868 418 -1451 4.475
ONNO NO dimer 2 A1 239 357 117 0.671
ONNO NO dimer 5 B2 1789 814 -975 2.199