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-pVDZ
Calculated values were scaled by 0.9218.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.627
HCN+ hydrogen cyanide cation 2 Σ 1800 2340 540 0.769
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.561
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 36 Bu 271 2965 2694 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.672
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.278
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 636 -810 2.272
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 735 -709 1.964
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1408 682 0.516
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1416 786 0.445
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2959 2708 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2965 2763 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.572
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 728 -2282 4.133
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 936 -323 1.345
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3018 2255 0.253
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3039 2916 0.040
CHSNH2 thioformamide 12 A" 393 250 -143 1.573
C3F6 hexafluoropropene 21 A" 60 39 -21 1.543
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.576
H2CS- thioformaldehyde anion 4 B1 450 -162 -612 -2.782
CH2Cl chloromethyl radical 4 B1 402 -246 -648 -1.634
HN3+ Hydrazoic acid cation 2 A' 1850 2449 599 0.756
NF3 Nitrogen trifluoride 1 A1 1032 654 -378 1.579
NF3 Nitrogen trifluoride 2 A1 647 1046 399 0.618
NF3 Nitrogen trifluoride 3 E 907 499 -408 1.817
NF3 Nitrogen trifluoride 4 E 492 976 484 0.504
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.959
NO Nitric oxide 1 Σ 1876 2459 583 0.763
SiC2 Silicon dicarbide 3 B2 196 -218 -414 -0.900
C3 carbon trimer 3 Πu 63 121 58 0.524
S3 Sulfur trimer 2 A1 281 580 299 0.484
SiH2D2 silane-d2 6 B1 2183 1516 -667 1.440
SiH2D2 silane-d2 8 B2 1601 2098 497 0.763
Br3- tribromide anion 2 Σu 214 159 -55 1.347
B5H9 pentaborane9 13 B1 240 575 335 0.417
B5H9 pentaborane9 16 B2 1036 763 -273 1.357
B5H9 pentaborane9 18 B2 600 445 -155 1.347
B5H9 pentaborane9 22 E 1409 1031 -378 1.367
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.679
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.400
H2CNCN cyanamide, methylene 3 A' 2208 2949 741 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2241 620 0.723
SNO Nitrogen oxide sulfide 1 A' 1527 486 -1041 3.144
ONNO NO dimer 1 A1 1868 393 -1475 4.753
ONNO NO dimer 2 A1 239 343 103 0.698
ONNO NO dimer 5 B2 1789 770 -1019 2.325
BrOO Bromine dioxide 1 A' 1487 1040 -447 1.429
NSO sulfinyl amidogen 2 A' 1010 711 -299 1.421