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-pVTZ
Calculated values were scaled by 0.9555.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.677 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1190 | 430 | 0.638 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -105 | -394 | -2.752 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 188 | -2772 | 15.741 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.193 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 646 | -800 | 2.239 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 741 | -703 | 1.949 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1437 | 711 | 0.505 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1444 | 814 | 0.436 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2987 | 2736 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2996 | 2794 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.991 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 738 | -2272 | 4.076 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 949 | -310 | 1.326 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3040 | 2277 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3063 | 2940 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.744 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.459 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.379 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 284 | -109 | 1.384 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.538 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 647 | 239 | 0.631 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1014 | -377 | 1.372 | |
C3H6O | Oxetane | 18 | B1 | 90 | 23 | -67 | 3.867 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -44 | -105 | -1.400 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 676 | -2403 | 4.556 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.319 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 166 | -284 | 2.713 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 217 | -83 | 1.381 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 471 | -136 | 1.288 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.573 |
HCCN | cyanomethylene | 5 | Π | 129 | -385 | -514 | -0.335 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.284 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 61 | -341 | 6.610 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 437 | -1354 | 4.101 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.001 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 700 | -404 | 1.577 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 131 | 68 | 0.482 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 121 | -75 | 1.623 | |
C3 | carbon trimer | 3 | Πu | 63 | 14 | -50 | 4.642 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1247 | 636 | 0.490 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.435 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.563 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.666 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.691 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 215 | -112 | 1.523 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.637 | |
F3- | trifluoride anion | 2 | Σu | 550 | 363 | -187 | 1.515 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.442 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 22 | -26 | 2.147 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2210 | 589 | 0.733 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 486 | -306 | 1.629 | |
ONNO | NO dimer | 2 | A1 | 239 | 381 | 142 | 0.628 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 213 | 96 | 0.549 |
ONNO | NO dimer | 6 | B2 | 429 | 721 | 292 | 0.595 |