Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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)/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 366 | -246 | 1.673 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 4284 | 3524 | 0.177 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -663 | -1145 | -0.727 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 499 | -131 | 1.263 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 113 | -118 | 2.053 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -209 | -433 | -1.074 |
C2H- | Ethynyl anion | 3 | Π | 505 | 397 | -108 | 1.272 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -254 | -625 | -1.465 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 499 | -108 | 1.216 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 428 | 194 | 0.546 |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 317 | -101 | 1.319 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -90 | -199 | -1.214 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.692 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | -5613 | -6615 | -0.178 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 643 | -390 | 1.606 | |
C3 | carbon trimer | 3 | Πu | 63 | -186 | -249 | -0.341 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 548 | 267 | 0.513 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1612 | -571 | 1.354 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2229 | 628 | 0.718 | |
H2OH2O | water dimer | 12 | A" | 88 | 137 | 49 | 0.640 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 678 | -230 | 1.340 | |
ONNO | NO dimer | 3 | A1 | 135 | 206 | 71 | 0.653 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 208 | 91 | 0.563 |