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 CCSD(T)/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.239
CH2I2 Diiodomethane 3 A1 704 501 -203 1.405
CH2I2 Diiodomethane 4 A1 285 119 -166 2.403
CH2I2 Diiodomethane 7 B1 896 726 -170 1.234
CH2I2 Diiodomethane 9 B2 738 611 -127 1.209
CH3CH2CH2CH3 Butane 5 Ag 1442 423 -1019 3.411
CH3CH2CH2CH3 Butane 8 Ag 1151 849 -302 1.355
CH3CH2CH2CH3 Butane 36 Bu 271 3108 2837 0.087
CHSNH2 thioformamide 12 A" 393 256 -137 1.536
F2CCCF2 tetrafluoroallene 5 B2 2052 736 -1316 2.787
F2CCCF2 tetrafluoroallene 6 B2 1030 586 -444 1.757
F2CCCF2 tetrafluoroallene 7 B2 581 394 -187 1.473
CH2CCH2 allene 1 A1 3015 1083 -1932 2.785
CH2CCH2 allene 8 E 3086 1491 -1595 2.070
C3O2 Carbon suboxide 7 Πu 61 -25 -86 -2.441
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 691 -2388 4.455
H2CS- thioformaldehyde anion 4 B1 450 199 -251 2.263
CaO Calcium monoxide 1 Σ 723 588 -135 1.229
CFCl2 dichlorofluoromethyl radical 2 A' 747 618 -129 1.209
CH2Cl chloromethyl radical 4 B1 402 143 -259 2.819
TeO2 Tellurium Dioxide 1 A1 823 279 -544 2.950
NF3 Nitrogen trifluoride 1 A1 1032 660 -372 1.564
NF3 Nitrogen trifluoride 2 A1 647 1058 411 0.611
NF3 Nitrogen trifluoride 3 E 907 501 -406 1.809
NF3 Nitrogen trifluoride 4 E 492 937 445 0.525
CaBr2 Calcium dibromide 3 Πu 72 40 -32 1.783
BCl3+ Boron Trichloride cation 3 E' 1104 635 -469 1.738
SiC2 Silicon dicarbide 3 B2 196 152 -44 1.290
C3 carbon trimer 3 Πu 63 92 28 0.691
S3 Sulfur trimer 2 A1 281 585 304 0.480
NI3 Nitrogen triiodide 3 E 354 547 193 0.647
SiH3Cl chlorosilane 5 E 954 2286 1332 0.417
XeF4 Xenon tetrafluoride 5 B2u 216 172 -44 1.256
SiH2D2 silane-d2 6 B1 2183 1636 -547 1.334
SiH2D2 silane-d2 8 B2 1601 2263 662 0.707
OPCl Phosphorus oxychloride 2 A' 308 508 200 0.606
OPCl Phosphorus oxychloride 3 A' 492 310 -182 1.585
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.316
H2CNCN cyanamide, methylene 3 A' 2208 3092 884 0.714
H2CNCN cyanamide, methylene 4 A' 1621 2247 626 0.721
SNO Nitrogen oxide sulfide 1 A' 1527 507 -1020 3.011
ONNO NO dimer 3 A1 135 224 89 0.602
ONNO NO dimer 4 torsion A2 117 207 90 0.567
INO Nitrosyl iodide 2 A' 216 495 279 0.437
INO Nitrosyl iodide 3 A' 470 232 -238 2.028