Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
MP2/6-311G*
Calculated values were scaled by 0.9503.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.698 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.275 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 85 | -52 | 1.609 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 379 | 121 | 0.682 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.301 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 352 | 152 | 0.569 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 91 | 30 | 0.671 | |
C6H6 | Benzene | 8 | B2g | 703 | 379 | -324 | 1.856 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 330 | 116 | 0.649 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -79 | -163 | -1.069 |
C2H2 | Acetylene | 4 | Πg | 612 | 378 | -234 | 1.620 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3689 | 639 | 0.827 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2758 | 958 | 0.653 | |
CH3CCH | propyne | 10 | E | 328 | 227 | -101 | 1.446 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.487 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.460 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 573 | -165 | 1.288 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -220 | -509 | -1.311 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.300 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 56 | -19 | 1.331 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -38 | -125 | -2.318 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.355 |
C13H10 | Fluorene | 29 | A2 | 566 | 343 | -223 | 1.651 | |
C13H10 | Fluorene | 30 | A2 | 430 | 244 | -186 | 1.759 | |
C10H8 | naphthalene | 12 | Au | 581 | 365 | -216 | 1.593 | |
C10H8 | naphthalene | 27 | B2g | 770 | 398 | -372 | 1.932 | |
C10H8 | naphthalene | 28 | B2g | 461 | -514 | -975 | -0.896 | |
C9H8 | Indene | 40 | A" | 690 | 494 | -196 | 1.397 | |
C9H8 | Indene | 41 | A" | 549 | 371 | -177 | 1.478 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 436 | -239 | 1.547 | |
C6H5CHCH2 | Styrene | 38 | A" | 633 | 392 | -241 | 1.616 | |
C6H5CHCH2 | Styrene | 40 | A" | 422 | 301 | -121 | 1.404 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 527 | -161 | 1.305 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 411 | -277 | 1.673 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 349 | -338 | 1.969 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.289 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 160 | -81 | 1.503 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 83 | -25 | 1.306 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.714 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 57 | 30 | 0.473 |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 422 | -263 | 1.624 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 370 | -97 | 1.264 | |
C5H12 | Pentane | 23 | A2 | 131 | 96 | -35 | 1.360 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 141 | -252 | 2.778 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 151 | -42 | 1.279 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.673 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 179 | -75 | 1.423 |
CH2NN | diazomethane | 6 | B1 | 406 | -217 | -623 | -1.873 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 318 | -401 | 2.263 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 111 | -94 | 1.845 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 669 | 261 | 0.610 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.022 |
C4H2 | Diacetylene | 7 | Πg | 482 | -328 | -810 | -1.471 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 445 | -185 | 1.415 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 507 | -178 | 1.352 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.748 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 150 | -165 | 2.095 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | -61 | -223 | -2.661 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 170 | -201 | 2.182 | |
C3H6O | Oxetane | 18 | B1 | 90 | -54 | -143 | -1.674 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 36 | -25 | 1.697 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -359 | -583 | -0.624 |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 398 | -274 | 1.689 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.724 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.468 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 93 | -238 | 3.544 |
HCCBr | bromoacetylene | 4 | Π | 618 | 487 | -131 | 1.269 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 181 | -114 | 1.632 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 159 | -167 | 2.054 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.324 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 57 | -51 | 1.887 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 319 | -84 | 1.265 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2739 | 555 | 0.797 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 728 | -268 | 1.368 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 88 | -27 | 1.303 | |
C6H10 | 2-Hexyne | 38 | A" | 392 | 245 | -147 | 1.601 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -132 | -582 | -3.401 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 215 | -122 | 1.566 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 505 | -217 | 1.430 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 396 | 140 | 0.648 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 197 | -103 | 1.520 |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1795 | 425 | 0.763 | |
CN | Cyano radical | 1 | Σ | 2042 | 2715 | 673 | 0.752 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2344 | 503 | 0.785 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 764 | 393 | 0.486 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 409 | -197 | 1.483 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 711 | 229 | 0.678 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 462 | 228 | 0.506 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.321 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 115 | -149 | 2.305 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.083 |
C6H6 | 2,4-Hexadiyne | 14 | E' | 353 | 108 | -245 | 3.258 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 306 | 116 | 0.620 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1017 | 314 | 0.691 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 258 | -102 | 1.395 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -217 | -619 | -1.851 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2658 | 463 | 0.826 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | -72 | -405 | -4.601 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.316 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3289 | 1498 | 0.544 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1408 | -465 | 1.331 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3226 | 1376 | 0.573 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 233 | -127 | 1.548 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 127 | -75 | 1.585 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.133 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1238 | 408 | 0.670 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 301 | -87 | 1.289 | |
O3 | Ozone | 3 | B2 | 1042 | 2169 | 1127 | 0.480 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3383 | 1507 | 0.555 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2326 | 708 | 0.696 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1514 | 410 | 0.729 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 195 | -70 | 1.356 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 163 | 100 | 0.386 |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1175 | 842 | 0.283 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1823 | 821 | 0.549 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -50 | 1.825 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 146 | -50 | 1.345 | |
C3 | carbon trimer | 3 | Πu | 63 | 163 | 100 | 0.388 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 470 | -155 | 1.329 | |
C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 445 | -155 | 1.349 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1130 | 621 | 0.450 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 278 | -85 | 1.307 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1575 | -608 | 1.386 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2179 | 578 | 0.735 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 729 | -225 | 1.308 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3580 | 2360 | 0.341 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 746 | -220 | 1.295 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2031 | 544 | 0.732 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2414 | 472 | 0.805 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1058 | 644 | 0.391 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 488 | 287 | 0.413 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.492 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.656 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 355 | 119 | 0.665 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.264 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1050 | -359 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 459 | 151 | 0.670 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.707 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2360 | 438 | 0.814 | |
H2OH2O | water dimer | 7 | A' | 143 | 205 | 62 | 0.697 | |
H2OH2O | water dimer | 8 | A' | 103 | 152 | 49 | 0.676 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.649 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 273 | -102 | 1.373 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 818 | -240 | 1.293 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 27 | -21 | 1.775 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 248 | -71 | 1.288 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.355 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 622 | 307 | 0.506 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2070 | 449 | 0.783 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -259 | 1.484 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 292 | -85 | 1.289 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 222 | -158 | 1.714 |