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/cc-pVTZ
Calculated values were scaled by 0.9692.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 300 | 100 | 0.667 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -188 | -272 | -0.448 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3493 | 443 | 0.873 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2702 | 902 | 0.666 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -120 | -408 | -2.411 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 60 | -112 | 2.857 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.522 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.398 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3016 | 2745 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.703 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 245 | -148 | 1.602 | |
C5H8 | Bicyclo[1.1.1]pentane | 3 | A1' | 1509 | 2958 | 1449 | 0.510 | |
C5H8 | Bicyclo[1.1.1]pentane | 9 | A2" | 1220 | 3014 | 1795 | 0.405 | |
C5H8 | Bicyclo[1.1.1]pentane | 9 | A2" | 832 | 1209 | 377 | 0.688 | |
C5H8 | Bicyclo[1.1.1]pentane | 12 | E' | 1456 | 2954 | 1498 | 0.493 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1014 | -377 | 1.371 | |
C3H6O | Oxetane | 18 | B1 | 90 | -43 | -133 | -2.079 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -388 | -612 | -0.577 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 262 | -410 | 2.567 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.624 | |
P(CH3)3 | trimethylphosphine | 9 | A2 | 1421 | 3028 | 1607 | 0.469 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.317 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2651 | 467 | 0.824 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 187 | -263 | 2.410 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 963 | -471 | 1.489 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1673 | 950 | 0.432 | |
MgO | magnesium oxide | 1 | Σ | 775 | 1113 | 338 | 0.697 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 206 | -94 | 1.456 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 282 | -68 | 1.242 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 600 | -147 | 1.244 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 525 | -125 | 1.239 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1800 | 430 | 0.761 | |
CN | Cyano radical | 1 | Σ | 2042 | 2635 | 593 | 0.775 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2347 | 506 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 716 | 344 | 0.519 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 479 | -128 | 1.267 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.554 |
HCCN | cyanomethylene | 5 | Π | 129 | -388 | -517 | -0.332 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.645 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1020 | 317 | 0.689 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 68 | -85 | 2.238 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 66 | -336 | 6.096 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2604 | 409 | 0.843 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2577 | 786 | 0.695 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1505 | -368 | 1.245 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2923 | 1073 | 0.633 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.023 | |
O3 | Ozone | 3 | B2 | 1042 | 1543 | 501 | 0.675 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3328 | 1452 | 0.564 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2102 | 484 | 0.770 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1044 | -353 | 1.339 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 152 | 89 | 0.413 |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 533 | -285 | 1.534 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 1733 | 639 | 0.631 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1125 | 792 | 0.296 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2313 | 1312 | 0.433 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 76 | -35 | 1.460 | |
C3 | carbon trimer | 3 | Πu | 63 | 180 | 116 | 0.353 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1504 | 504 | 0.665 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1590 | -593 | 1.373 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2199 | 598 | 0.728 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 387 | -216 | 1.557 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 896 | 455 | 0.492 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 613 | 340 | 0.446 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2388 | 1168 | 0.511 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 9467 | 8502 | 0.102 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 73 | -506 | 7.923 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 54 | -322 | 6.937 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1051 | 637 | 0.394 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 484 | 283 | 0.416 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 664 | -163 | 1.246 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.395 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.536 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.646 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 590 | -151 | 1.255 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1644 | -966 | 1.587 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 463 | -573 | 2.236 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1895 | -715 | 1.377 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1050 | -584 | 1.556 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 914 | -495 | 1.541 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 726 | -251 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.712 | |
F3- | trifluoride anion | 1 | Σg | 461 | 264 | -197 | 1.748 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -114 | 1.436 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 740 | -318 | 1.430 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 450 | -114 | 1.254 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2069 | 448 | 0.783 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.546 | |
ONNO | NO dimer | 3 | A1 | 135 | 78 | -57 | 1.726 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -58 | -175 | -2.033 |
ONNO | NO dimer | 5 | B2 | 1789 | -168 | -1957 | -10.659 | |
ONNO | NO dimer | 6 | B2 | 429 | -4735 | -5164 | -0.091 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 326 | -80 | 1.245 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 235 | -145 | 1.620 |