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=FULL/cc-pVDZ
Calculated values were scaled by 0.9504.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 210 | 65 | 0.689 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.596 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.274 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -87 | -171 | -0.963 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3744 | 694 | 0.815 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2784 | 984 | 0.647 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -214 | -503 | -1.348 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.272 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.291 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 66 | -44 | 1.678 |
C10H8 | naphthalene | 27 | B2g | 770 | 521 | -249 | 1.479 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.535 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3026 | 2755 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.732 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.412 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.354 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 196 | -197 | 2.005 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.653 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 186 | -68 | 1.363 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 715 | 307 | 0.571 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.017 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1022 | -369 | 1.361 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3452 | 852 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.274 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 178 | -137 | 1.774 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 36 | -126 | 4.465 | |
C3H6O | Oxetane | 18 | B1 | 90 | -64 | -154 | -1.396 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -405 | -629 | -0.554 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.666 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.298 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2724 | 540 | 0.802 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 727 | -269 | 1.370 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -201 | -651 | -2.234 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.309 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.371 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 122 | -49 | 1.400 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1806 | 436 | 0.759 | |
CN | Cyano radical | 1 | Σ | 2042 | 2706 | 664 | 0.755 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2327 | 486 | 0.791 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 770 | 398 | 0.483 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 368 | -238 | 1.646 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 694 | 212 | 0.694 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
HCCN | cyanomethylene | 5 | Π | 129 | -493 | -622 | -0.262 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 359 | 108 | 0.700 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.641 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1023 | 320 | 0.687 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.354 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -268 | -670 | -1.500 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2653 | 458 | 0.827 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3256 | 1465 | 0.550 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1374 | -499 | 1.363 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3192 | 1342 | 0.580 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 267 | -93 | 1.350 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 141 | -61 | 1.432 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 31 | -41 | 2.289 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1232 | 402 | 0.674 | |
O3 | Ozone | 3 | B2 | 1042 | 2174 | 1132 | 0.479 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3463 | 1587 | 0.542 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2277 | 659 | 0.711 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1531 | 427 | 0.721 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 168 | 105 | 0.374 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 173 | 64 | 0.629 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 408 | 128 | 0.686 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 892 | 559 | 0.373 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2049 | 1048 | 0.489 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2255 | 1222 | 0.458 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -99 | -296 | -1.978 | |
C3 | carbon trimer | 3 | Πu | 63 | 192 | 128 | 0.331 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1144 | 635 | 0.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1584 | -599 | 1.378 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2191 | 590 | 0.731 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5893 | 4673 | 0.207 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 731 | -234 | 1.320 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2412 | 470 | 0.805 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1043 | 629 | 0.397 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 488 | 286 | 0.413 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 648 | -179 | 1.276 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.399 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.601 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.655 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.682 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 761 | -275 | 1.361 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 460 | -140 | 1.306 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.374 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.745 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2359 | 438 | 0.814 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.651 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 235 | -140 | 1.596 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 795 | -263 | 1.331 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 21 | -27 | 2.302 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2982 | 774 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2063 | 442 | 0.786 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 521 | -271 | 1.520 | |
ONNO | NO dimer | 2 | A1 | 239 | 348 | 109 | 0.688 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 182 | 0.425 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 273 | 156 | 0.429 |
ClONO | chlorine nitrite | 4 | A' | 406 | 303 | -103 | 1.339 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 194 | -186 | 1.959 |