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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. |
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
QCISD(TQ)/6-31+G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 393 | -219 | 1.556 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1964 | 1204 | 0.387 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -255 | -479 | -0.880 |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 165 | -207 | 2.256 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 486 | -120 | 1.247 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 717 | 235 | 0.673 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 448 | 214 | 0.522 |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 325 | -93 | 1.287 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 412 | 132 | 0.679 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | -6742 | -7743 | -0.149 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 82 | -30 | 1.361 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 661 | -372 | 1.563 | |
C3 | carbon trimer | 3 | Πu | 63 | -135 | -199 | -0.468 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 558 | 277 | 0.503 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1669 | -514 | 1.308 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2309 | 708 | 0.693 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 362 | -97 | 1.268 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 694 | -214 | 1.308 | |
CH2BH | methyleneborane | 6 | B1 | 612 | 503 | -109 | 1.216 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 179 | 62 | 0.652 |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4103 | 409 | 0.900 |