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
MP4=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9693.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3456 | 406 | 0.883 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2685 | 885 | 0.670 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 94 | -194 | 3.064 |
CHSNH2 | thioformamide | 12 | A" | 393 | 277 | -116 | 1.418 | |
C3H6O | Oxetane | 18 | B1 | 90 | -90 | -180 | -0.996 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -325 | -549 | -0.689 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2660 | 476 | 0.821 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 344 | -106 | 1.309 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 1086 | -349 | 1.321 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.289 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 600 | -147 | 1.245 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1810 | 440 | 0.757 | |
CN | Cyano radical | 1 | Σ | 2042 | 2656 | 614 | 0.769 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2366 | 525 | 0.778 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 708 | 337 | 0.525 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 472 | -135 | 1.286 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.568 |
HCCN | cyanomethylene | 5 | Π | 129 | -349 | -478 | -0.369 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 39 | -363 | 10.313 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2625 | 430 | 0.836 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2634 | 843 | 0.680 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2888 | 1038 | 0.641 | |
O3 | Ozone | 3 | B2 | 1042 | 1513 | 471 | 0.689 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3177 | 1301 | 0.591 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -351 | -1101 | -2.139 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2400 | 782 | 0.674 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1073 | -324 | 1.302 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 166 | 57 | 0.658 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 599 | -156 | 1.260 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 632 | 299 | 0.527 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2312 | 1310 | 0.433 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 766 | -191 | 1.249 | |
C3 | carbon trimer | 3 | Πu | 63 | 190 | 127 | 0.333 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1458 | 458 | 0.686 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 931 | 320 | 0.657 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 557 | 276 | 0.505 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 397 | -461 | 2.163 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1591 | -592 | 1.372 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2201 | 600 | 0.727 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1645 | 425 | 0.742 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2973 | 421 | 0.858 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 754 | -223 | 1.295 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.721 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.693 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.680 | |
F3- | trifluoride anion | 1 | Σg | 461 | 305 | -156 | 1.512 | |
F3- | trifluoride anion | 2 | Σu | 550 | -1218 | -1768 | -0.452 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 265 | -111 | 1.418 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 778 | -280 | 1.360 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 71 | 23 | 0.675 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3002 | 794 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2094 | 473 | 0.774 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 7765 | 6238 | 0.197 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | -6443 | -7235 | -0.123 | |
ONNO | NO dimer | 1 | A1 | 1868 | 307 | -1562 | 6.091 | |
ONNO | NO dimer | 2 | A1 | 239 | 178 | -61 | 1.343 | |
ONNO | NO dimer | 5 | B2 | 1789 | 522 | -1267 | 3.427 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 91 | -289 | 4.156 |