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
HF/cc-pVQZ
Calculated values were scaled by 0.9084.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 352 | 268 | 0.239 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 173 | -116 | 1.673 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 370 | 116 | 0.686 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 614 | 206 | 0.665 |
C6H4 | Benzyne | 24 | B2 | 472 | 299 | -173 | 1.580 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -77 | -138 | -0.789 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 548 | 324 | 0.409 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2376 | 4.380 | |
CH3NC | methyl isocyanide | 8 | E | 263 | 386 | 123 | 0.682 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 141 | -309 | 3.194 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 555 | 184 | 0.669 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 855 | 305 | 0.643 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 373 | -233 | 1.624 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 699 | 217 | 0.689 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 363 | 129 | 0.645 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 247 | -87 | 1.353 | |
HCCN | cyanomethylene | 5 | Π | 129 | -380 | -509 | -0.340 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -289 | -691 | -1.389 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1043 | 413 | 0.604 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 520 | 160 | 0.693 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1036 | 422 | 0.593 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 415 | 150 | 0.638 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 60 | -22 | 1.371 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.684 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 851 | -353 | 1.415 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 530 | -472 | 1.891 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -267 | -463 | -0.737 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 430 | -181 | 1.422 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 507 | -184 | 1.362 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1523 | -660 | 1.433 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2109 | 508 | 0.759 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 730 | -235 | 1.322 | |
Br3- | tribromide anion | 2 | Σu | 214 | 70 | -144 | 3.044 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 198 | -70 | 1.353 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2957 | 405 | 0.863 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 705 | 291 | 0.587 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 436 | 235 | 0.462 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 480 | -305 | 1.635 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.724 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.715 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 413 | -159 | 1.384 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 581 | 341 | 0.413 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 440 | -160 | 1.365 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.640 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.560 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.430 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3266 | 461 | 0.859 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -45 | 19.456 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.362 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2940 | 732 | 0.751 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2331 | 710 | 0.695 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 350 | -140 | 1.402 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 534 | -374 | 1.699 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 551 | -201 | 1.365 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 434 | -359 | 1.827 | |
ONNO | NO dimer | 2 | A1 | 239 | 525 | 285 | 0.456 | |
ONNO | NO dimer | 3 | A1 | 135 | 390 | 256 | 0.345 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -55 | -172 | -2.109 |
ONNO | NO dimer | 6 | B2 | 429 | 889 | 460 | 0.483 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 708 | -302 | 1.426 |