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=FULL/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.657 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.683 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3708 | 658 | 0.822 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2849 | 1049 | 0.632 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 521 | -183 | 1.350 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.337 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 735 | -161 | 1.219 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.373 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 862 | -289 | 1.335 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3073 | 1612 | 0.475 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3162 | 2891 | 0.086 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 299 | -94 | 1.313 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.523 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 91 | 30 | 0.673 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -258 | -482 | -0.868 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 712 | -2366 | 4.322 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2875 | 691 | 0.760 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 274 | -176 | 1.640 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 288 | 88 | 0.695 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1898 | 528 | 0.722 | |
CN | Cyano radical | 1 | Σ | 2042 | 2902 | 859 | 0.704 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 494 | -113 | 1.229 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 147 | -255 | 2.729 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2830 | 635 | 0.776 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 276 | -547 | 2.987 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3291 | 1441 | 0.562 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 39 | -33 | 1.827 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1782 | 672 | 0.623 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3261 | 1385 | 0.575 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 6047 | 4429 | 0.268 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1554 | 451 | 0.710 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 625 | -130 | 1.209 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 705 | 372 | 0.472 | |
C3 | carbon trimer | 3 | Πu | 63 | 195 | 132 | 0.325 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 991 | 482 | 0.513 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 565 | 211 | 0.627 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 168 | -48 | 1.288 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1676 | -507 | 1.302 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2319 | 718 | 0.690 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1260 | 420 | 0.667 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 623 | 383 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 825 | -211 | 1.255 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 495 | -105 | 1.212 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1089 | -320 | 1.294 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 512 | 204 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 309 | -183 | 1.594 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2465 | 544 | 0.779 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.290 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3126 | 918 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2186 | 565 | 0.742 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 536 | -256 | 1.477 | |
ONNO | NO dimer | 3 | A1 | 135 | 332 | 197 | 0.406 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 286 | 169 | 0.410 |
ONNO | NO dimer | 6 | B2 | 429 | 646 | 217 | 0.664 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 496 | 280 | 0.435 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 235 | -235 | 1.998 |