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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
CCD/aug-cc-pVTZ
Calculated values were scaled by 0.957.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -147 | -231 | -0.571 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2604 | 804 | 0.691 | |
| CHONH2 | formamide | 12 | torsion | A" | 289 | 22 | -267 | 13.199 |
| C3H6O | Oxetane | 18 | B1 | 90 | -43 | -133 | -2.098 | |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | -90 | -151 | -0.679 | |
| CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 675 | -2404 | 4.564 | |
| P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.315 | |
| CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2616 | 432 | 0.835 | |
| H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 287 | -163 | 1.570 | |
| CN | Cyano radical | 1 | Σ | 2042 | 2579 | 537 | 0.792 | |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2301 | 461 | 0.800 | |
| C2H | Ethynyl radical | 3 | torsion | Π | 372 | 749 | 378 | 0.496 |
| CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 393 | 159 | 0.596 |
| HCCN | cyanomethylene | 5 | Π | 129 | -375 | -504 | -0.344 | |
| CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
| CH2Cl | chloromethyl radical | 4 | B1 | 402 | -107 | -509 | -3.765 | |
| BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3158 | 1368 | 0.567 | |
| HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2827 | 977 | 0.654 | |
| O3 | Ozone | 3 | B2 | 1042 | 1592 | 550 | 0.654 | |
| NO | Nitric oxide | 1 | Σ | 1876 | 2584 | 708 | 0.726 | |
| AsSe | Arsenic monoselenide | 1 | Σ | 280 | 423 | 143 | 0.662 | |
| VO | Vanadium monoxide | 1 | Σ | 1002 | 1891 | 890 | 0.530 | |
| SiC2 | Silicon dicarbide | 3 | B2 | 196 | -96 | -292 | -2.048 | |
| S3 | Sulfur trimer | 2 | A1 | 281 | 597 | 316 | 0.471 | |
| SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
| SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
| NH4 | Ammonium radical | 1 | A1 | 2552 | 2963 | 411 | 0.861 | |
| Cl3- | trichloride anion | 2 | Σu | 327 | 191 | -136 | 1.708 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.628 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.624 | |
| F3- | trifluoride anion | 2 | Σu | 550 | -214 | -764 | -2.566 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.466 | |
| Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -21 | 1.812 | |
| CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.357 | |
| H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2982 | 774 | 0.741 | |
| H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2247 | 626 | 0.721 | |
| SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 497 | -1030 | 3.074 | |
| ONNO | NO dimer | 2 | A1 | 239 | 373 | 134 | 0.642 | |
| ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
| ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.541 |
| ONNO | NO dimer | 6 | B2 | 429 | 733 | 303 | 0.586 |