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
MP2/6-31G*
Calculated values were scaled by 0.943.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 211 | 66 | 0.688 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.699 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.288 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 93 | -44 | 1.476 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.595 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.698 | |
C6H6 | Benzene | 8 | B2g | 703 | 477 | -226 | 1.473 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 315 | 101 | 0.679 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -65 | -150 | -1.285 |
C2H2 | Acetylene | 4 | Πg | 612 | 353 | -259 | 1.733 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3743 | 693 | 0.815 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2790 | 990 | 0.645 | |
CH3CCH | propyne | 9 | E | 633 | 486 | -147 | 1.303 | |
CH3CCH | propyne | 10 | E | 328 | 217 | -111 | 1.511 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -129 | -418 | -2.237 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.283 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 211 | -65 | 1.309 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.319 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 35 | -52 | 2.494 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 68 | -42 | 1.624 |
C13H10 | Fluorene | 29 | A2 | 566 | 364 | -202 | 1.556 | |
C10H8 | naphthalene | 12 | Au | 581 | 442 | -139 | 1.314 | |
C10H8 | naphthalene | 27 | B2g | 770 | 412 | -358 | 1.869 | |
C10H8 | naphthalene | 28 | B2g | 461 | -161 | -622 | -2.862 | |
C9H8 | Indene | 40 | A" | 690 | 503 | -187 | 1.371 | |
C9H8 | Indene | 41 | A" | 549 | 430 | -118 | 1.275 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 465 | -230 | 1.495 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 470 | -205 | 1.435 | |
C6H5CHCH2 | Styrene | 38 | A" | 633 | 434 | -199 | 1.458 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 519 | -169 | 1.325 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 478 | -210 | 1.440 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 444 | -243 | 1.549 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.273 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 170 | -71 | 1.421 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -23 | 1.276 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 493 | -137 | 1.277 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.747 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 150 | 91 | 0.393 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 462 | -222 | 1.480 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 255 | -138 | 1.539 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.870 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 173 | -81 | 1.470 |
CH2NN | diazomethane | 6 | B1 | 406 | -104 | -510 | -3.911 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 195 | -524 | 3.681 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -222 | -427 | -0.924 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 655 | 247 | 0.623 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.009 |
C4H2 | Diacetylene | 7 | Πg | 482 | 227 | -255 | 2.124 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 425 | -205 | 1.481 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.364 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 66 | -24 | 1.361 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 491 | -194 | 1.394 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3423 | 823 | 0.760 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 759 | -225 | 1.297 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 52 | -110 | 3.097 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 158 | -213 | 2.341 | |
C3H6O | Oxetane | 18 | B1 | 90 | -86 | -176 | -1.040 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 100 | 39 | 0.610 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -361 | -585 | -0.622 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 478 | -214 | 1.446 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 446 | -226 | 1.506 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.622 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 93 | -238 | 3.546 |
HCCCl | Chloroacetylene | 5 | Π | 326 | 147 | -179 | 2.215 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 79 | -29 | 1.375 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2722 | 538 | 0.802 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.345 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 174 | -96 | 1.555 | |
C6H10 | 2-Hexyne | 24 | A' | 272 | 185 | -87 | 1.469 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 84 | -31 | 1.364 | |
C6H10 | 2-Hexyne | 38 | A" | 392 | 239 | -153 | 1.638 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -194 | -644 | -2.323 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 166 | -171 | 2.030 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 120 | -180 | 2.491 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 508 | -142 | 1.279 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1808 | 438 | 0.758 | |
CN | Cyano radical | 1 | Σ | 2042 | 2699 | 657 | 0.757 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2343 | 502 | 0.786 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 771 | 400 | 0.482 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 786 | 237 | 0.699 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.320 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 380 | -227 | 1.597 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 742 | 260 | 0.650 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 123 | -141 | 2.144 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 89 | -269 | 4.017 |
C6H6 | 2,4-Hexadiyne | 14 | E' | 353 | 143 | -210 | 2.477 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.629 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1016 | 313 | 0.692 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 264 | -96 | 1.365 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -244 | -646 | -1.651 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2653 | 458 | 0.827 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | -58 | -391 | -5.753 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 168 | -65 | 1.387 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3718 | 1927 | 0.482 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1266 | -607 | 1.480 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3161 | 1311 | 0.585 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 335 | 128 | 0.617 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1250 | 420 | 0.664 | |
O3 | Ozone | 3 | B2 | 1042 | 2244 | 1202 | 0.464 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3690 | 1814 | 0.508 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2142 | 524 | 0.755 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1505 | 401 | 0.734 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 181 | -84 | 1.461 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 165 | 102 | 0.382 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 167 | 58 | 0.654 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 401 | 121 | 0.698 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 7170 | 6837 | 0.046 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2092 | 1090 | 0.479 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 62 | -50 | 1.811 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1456 | 423 | 0.710 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 150 | -46 | 1.310 | |
C3 | carbon trimer | 3 | Πu | 63 | 166 | 102 | 0.383 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2353 | 1844 | 0.216 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1260 | 649 | 0.485 | |
BH+ | boron monohydride cation | 1 | Σ | 2153 | 2566 | 413 | 0.839 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1592 | -591 | 1.371 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2203 | 602 | 0.727 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 494 | -139 | 1.281 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3869 | 2649 | 0.315 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 724 | -241 | 1.333 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2414 | 472 | 0.804 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1030 | 616 | 0.402 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 468 | 267 | 0.430 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.364 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.477 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 420 | -242 | 1.578 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 369 | 133 | 0.639 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1075 | -334 | 1.310 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.721 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2366 | 445 | 0.812 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.455 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 823 | -235 | 1.285 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 21 | -27 | 2.270 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 605 | 290 | 0.520 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2063 | 442 | 0.786 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 521 | -271 | 1.519 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -37 | -249 | -5.769 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 263 | -117 | 1.442 |