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
QCISD/cc-pVDZ
Calculated values were scaled by 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.602 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -212 | -297 | -0.396 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1104 | 344 | 0.689 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -261 | -549 | -1.108 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.298 | |
C10H8 | naphthalene | 27 | B2g | 770 | 606 | -164 | 1.270 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -23 | 1.263 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.513 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.397 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3008 | 2737 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.529 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.169 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 639 | -807 | 2.262 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 741 | -703 | 1.948 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1426 | 700 | 0.509 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1433 | 803 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2999 | 2748 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3007 | 2805 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.057 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 737 | -2273 | 4.082 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 945 | -314 | 1.332 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3059 | 2296 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3081 | 2958 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.763 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.424 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 159 | 100 | 0.370 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 172 | -221 | 2.284 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.645 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 172 | -82 | 1.475 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 725 | 317 | 0.562 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.984 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1023 | -368 | 1.359 | |
C3H6O | Oxetane | 18 | B1 | 90 | 28 | -61 | 3.171 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -194 | -418 | -1.153 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.617 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.322 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 93 | -24 | 1.259 |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -201 | -651 | -2.244 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 226 | -74 | 1.326 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 266 | -84 | 1.315 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.682 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 337 | -119 | 1.353 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 118 | -53 | 1.452 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 387 | -219 | 1.566 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.541 |
HCCN | cyanomethylene | 5 | Π | 129 | -429 | -558 | -0.300 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -237 | -639 | -1.697 | |
HClO4 | perchloric acid | 12 | A" | 191 | 146 | -45 | 1.310 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 399 | -1392 | 4.487 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.922 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 303 | -115 | 1.379 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 693 | -410 | 1.592 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.437 |
Li2O | dilithium oxide | 3 | Πu | 112 | 86 | -26 | 1.303 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -139 | -336 | -1.411 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 4237 | 3237 | 0.236 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 101 | -87 | 1.870 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.394 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.739 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 583 | -257 | 1.440 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 653 | -174 | 1.267 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.462 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.592 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.677 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 246 | -81 | 1.329 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.649 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.689 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -141 | 1.604 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.425 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 429 | 145 | 0.662 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.380 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2989 | 781 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2200 | 579 | 0.737 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.627 | |
ONNO | NO dimer | 2 | A1 | 239 | 367 | 128 | 0.652 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 187 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 227 | 110 | 0.514 |
ONNO | NO dimer | 6 | B2 | 429 | 683 | 254 | 0.628 |