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/aug-cc-pVTZ
Calculated values were scaled by 0.9624.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1219 | 459 | 0.624 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -62 | -351 | -4.626 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.633 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 245 | -2715 | 12.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 652 | -794 | 2.216 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 744 | -700 | 1.941 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1456 | 730 | 0.499 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1461 | 831 | 0.431 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3004 | 2753 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3015 | 2813 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.041 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.033 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 960 | -299 | 1.312 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3059 | 2296 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3083 | 2960 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 287 | -106 | 1.372 | |
C3H6O | Oxetane | 18 | B1 | 90 | -53 | -143 | -1.685 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -87 | -148 | -0.702 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.567 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 240 | -210 | 1.874 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 474 | -132 | 1.278 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 405 | 171 | 0.578 |
HCCN | cyanomethylene | 5 | Π | 129 | -391 | -520 | -0.330 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -128 | -530 | -3.138 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 458 | -1333 | 3.908 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 710 | -394 | 1.554 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 79 | -30 | 1.379 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 117 | -79 | 1.677 | |
C3 | carbon trimer | 3 | Πu | 63 | -85 | -149 | -0.744 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1326 | 715 | 0.461 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2176 | 575 | 0.736 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2973 | 421 | 0.858 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 648 | -162 | 1.250 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 196 | -131 | 1.671 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
F3- | trifluoride anion | 2 | Σu | 550 | 205 | -345 | 2.683 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.466 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 25 | -23 | 1.930 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.362 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2991 | 783 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2221 | 600 | 0.730 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.614 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 151 | 0.612 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 187 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.565 |
ONNO | NO dimer | 6 | B2 | 429 | 730 | 301 | 0.588 |