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
MP2/cc-pV(T+d)Z
Calculated values were scaled by 0.9525.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.305 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 94 | -43 | 1.464 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 73 | -20 | 1.267 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.679 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3582 | 532 | 0.851 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2725 | 925 | 0.660 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 276 | -2723 | 10.866 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 707 | -760 | 2.076 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1413 | 696 | 0.507 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3005 | 2723 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 874 | -2166 | 3.479 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3082 | 2184 | 0.291 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 760 | -508 | 1.669 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1241 | 483 | 0.611 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 42 | -68 | 2.613 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 172 | -82 | 1.473 |
CH2NN | diazomethane | 6 | B1 | 406 | 109 | -297 | 3.710 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3455 | 855 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.269 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 644 | -171 | 1.265 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.687 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 554 | 0.798 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 213 | -87 | 1.410 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 339 | -117 | 1.345 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 123 | -48 | 1.387 | |
CN | Cyano radical | 1 | Σ | 2042 | 2758 | 716 | 0.741 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2400 | 559 | 0.767 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 781 | 409 | 0.476 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.379 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 459 | -148 | 1.322 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 419 | 185 | 0.559 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.346 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1421 | -452 | 1.318 | |
O3 | Ozone | 3 | B2 | 1042 | 2135 | 1093 | 0.488 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1705 | 595 | 0.651 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3184 | 1308 | 0.589 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4022 | 2404 | 0.402 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 194 | -71 | 1.367 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 160 | 97 | 0.393 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 2283 | 791 | 0.654 | |
NO3 | Nitrogen trioxide | 4 | E' | 360 | 702 | 342 | 0.513 | |
C3 | carbon trimer | 3 | Πu | 63 | 164 | 101 | 0.386 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1023 | 412 | 0.597 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 583 | -383 | 1.657 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2684 | 1197 | 0.554 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1247 | 668 | 0.464 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 652 | 276 | 0.577 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.681 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -111 | 1.421 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.547 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 125 | -175 | 2.392 |